<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2021-12-10T21:24:31.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="1.810631"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.810631"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.621262"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="5.431893"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.431893"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="3.621262"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="1.810631"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="1.810631"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="3.621262"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="5.431893"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="5.431893"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="1.810631"
                        xFract="0.2500"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="3.621262"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="1.810631"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.810631"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="3.621262"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="5.431893"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="5.431893"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="1.810631"
                        yFract="0.2500"
                        z3="3.621262"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="1.810631"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="1.810631"
                        zFract="0.2500"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="3.621262"
                        zFract="0.5000"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.621262"
                        xFract="0.5000"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="5.431893"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="3.621262"
                        yFract="0.5000"
                        z3="5.431893"
                        zFract="0.7500"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="5.431893"
                        xFract="0.7500"
                        y3="5.431893"
                        yFract="0.7500"
                        z3="3.621262"
                        zFract="0.5000"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a25" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="Cu32">
                  <atomArray count="32" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2033.4720000000011</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s2s3;s5;s5s6;s2s3s5s6s7;s2s4;s9;s2s4s8s9s10;s9s10s11;s2s6s8s10s11;s13;s6s8s13s14;s10s11s13s14s15;s3s4;s3s4s8s11s17;s17s18;s17s18s19;s3s7s8s18s19;s7s8s15s21;s21s22;s18s19s21s22s23;s4s11s12s18s20;s11s12s16s25;s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s29;s22s24s29s30;s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <parameterList>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-05</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">3.0000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">300.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">352.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE|Cu|05Jan2001</array>
                  <array dictRef="cc:atomType" size="1">Cu</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="1">63.546</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="1">11.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">32</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Spacing Value to Generate K-Mesh: 0.030</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 5</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0.0 0.0 0.0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
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-0.154161 -0.150016 0.230787 -0.408353 -0.294455 0.552874 0.008160 -0.275955 0.279217 1.227376 0.034682 -0.534757 -0.536076 -0.784459 -0.646977 -0.225274 0.093737 0.226572 -0.932731 -0.398612 0.066753 0.879177 0.936290 0.566064 -0.121271 0.425530 -0.653298 -0.825659 0.104744 0.194561 0.715712 -0.537732 0.352128 -0.248057 -0.203656 0.186101 -0.601725 -0.747665 0.275708 -0.191432 0.294392 0.159305 0.440946 -0.046295 0.769003 0.395513 0.487567 -0.178434 0.509909 0.165081 -0.352672 -0.530007 -0.068254 0.389028 0.277283 -0.198036 0.030018 0.781948 -0.240103 -0.200586 -0.340225 0.283437 -0.782857 0.283537 0.758605 0.284850 -0.123060 -0.045223 -0.434251 -0.028863 -0.931777 0.919320 -0.447945 0.225889 -0.014890 0.386136 0.273148 0.412285 -0.656970 1.028552 -0.217258 -0.027330 -0.100751 -0.040030 -0.715326 0.239677 -0.371098 -0.032240 0.176641 -0.525651 0.310487 -0.354112 -0.299707 0.954029 -0.152817 -0.648274</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.24999986"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.24999986"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.62126"
                           zFract="0.49999972"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="5.43189"
                           zFract="0.74999959"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="5.43189"
                           zFract="0.74999959"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="3.62126"
                           zFract="0.49999972"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.24999986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.24999986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="3.62126"
                           zFract="0.49999972"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0000"
                           xFract="0.0000"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="5.43189"
                           zFract="0.74999959"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="5.43189"
                           zFract="0.74999959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="3.62126"
                           zFract="0.49999972"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="1.81063"
                           zFract="0.24999986"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="1.81063"
                           zFract="0.24999986"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="3.62126"
                           zFract="0.49999972"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="5.43189"
                           zFract="0.74999959"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="0.0000"
                           yFract="0.0000"
                           z3="5.43189"
                           zFract="0.74999959"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="1.81063"
                           yFract="0.24999986"
                           z3="3.62126"
                           zFract="0.49999972"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="1.81063"
                           zFract="0.24999986"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="1.81063"
                           zFract="0.24999986"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="0.0000"
                           zFract="0.0000"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="3.62126"
                           zFract="0.49999972"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62126"
                           xFract="0.49999972"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="5.43189"
                           zFract="0.74999959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="3.62126"
                           yFract="0.49999972"
                           z3="5.43189"
                           zFract="0.74999959"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43189"
                           xFract="0.74999959"
                           y3="5.43189"
                           yFract="0.74999959"
                           z3="3.62126"
                           zFract="0.49999972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;s2s3;s5;s5s6;s2s3s5s6s7;s2s4;s9;s2s4s8s9s10;s9s10s11;s2s6s8s10s11;s13;s6s8s13s14;s10s11s13s14s15;s3s4;s3s4s8s11s17;s17s18;s17s18s19;s3s7s8s18s19;s7s8s15s21;s21s22;s18s19s21s22s23;s4s11s12s18s20;s11s12s16s25;s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s29;s22s24s29s30;s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01287"
                           xFract="0.001777"
                           y3="7.23554"
                           yFract="0.9990357"
                           z3="0.00522"
                           zFract="0.00072074"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00257"
                           xFract="0.00035485"
                           y3="1.81449"
                           yFract="0.25053283"
                           z3="1.81451"
                           zFract="0.25053559"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81503"
                           xFract="0.25060738"
                           y3="0.00454"
                           yFract="0.00062685"
                           z3="1.80958"
                           zFract="0.24985488"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81049"
                           xFract="0.24998053"
                           y3="1.80754"
                           yFract="0.24957322"
                           z3="0.00456"
                           zFract="0.00062961"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01468"
                           xFract="0.00202692"
                           y3="7.23787"
                           yFract="0.99935741"
                           z3="3.62976"
                           zFract="0.50117335"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0106"
                           xFract="0.00146358"
                           y3="1.81003"
                           yFract="0.24991702"
                           z3="5.43294"
                           zFract="0.75014456"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81269"
                           xFract="0.25028429"
                           y3="0.00506"
                           yFract="0.00069865"
                           z3="5.44642"
                           zFract="0.75200579"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81371"
                           xFract="0.25042513"
                           y3="1.81113"
                           yFract="0.2500689"
                           z3="3.61573"
                           zFract="0.49923618"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2415"
                           xFract="0.99985861"
                           y3="3.61725"
                           yFract="0.49944605"
                           z3="7.24113"
                           zFract="0.99980753"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00454"
                           xFract="0.00062685"
                           y3="5.42316"
                           yFract="0.7487942"
                           z3="1.8112"
                           zFract="0.25007856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81176"
                           xFract="0.25015588"
                           y3="3.61883"
                           yFract="0.49966421"
                           z3="1.80705"
                           zFract="0.24950556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80152"
                           xFract="0.24874201"
                           y3="5.43324"
                           yFract="0.75018598"
                           z3="7.23714"
                           zFract="0.99925661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00236"
                           xFract="0.00032585"
                           y3="3.61938"
                           yFract="0.49974015"
                           z3="3.61947"
                           zFract="0.49975257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00343"
                           xFract="0.00047359"
                           y3="5.42758"
                           yFract="0.74940449"
                           z3="5.4258"
                           zFract="0.74915872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80934"
                           xFract="0.24982175"
                           y3="3.62959"
                           yFract="0.50114988"
                           z3="5.41612"
                           zFract="0.74782217"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81442"
                           xFract="0.25052316"
                           y3="5.43506"
                           yFract="0.75043728"
                           z3="3.62904"
                           zFract="0.50107393"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61853"
                           xFract="0.49962278"
                           y3="0.00275"
                           yFract="0.0003797"
                           z3="7.23632"
                           zFract="0.99914339"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61509"
                           xFract="0.49914781"
                           y3="1.81087"
                           yFract="0.250033"
                           z3="1.80547"
                           zFract="0.2492874"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43261"
                           xFract="0.750099"
                           y3="7.2327"
                           yFract="0.99864357"
                           z3="1.82275"
                           zFract="0.25167331"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43048"
                           xFract="0.7498049"
                           y3="1.81197"
                           yFract="0.25018488"
                           z3="0.00163"
                           zFract="0.00022506"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61529"
                           xFract="0.49917543"
                           y3="7.23957"
                           yFract="0.99959213"
                           z3="3.61845"
                           zFract="0.49961174"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61586"
                           xFract="0.49925413"
                           y3="1.80489"
                           yFract="0.24920732"
                           z3="5.43346"
                           zFract="0.75021636"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4289"
                           xFract="0.74958675"
                           y3="7.23715"
                           yFract="0.99925799"
                           z3="5.42286"
                           zFract="0.74875278"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43058"
                           xFract="0.74981871"
                           y3="1.81754"
                           yFract="0.25095395"
                           z3="3.62176"
                           zFract="0.50006876"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61198"
                           xFract="0.4987184"
                           y3="3.62631"
                           yFract="0.50069699"
                           z3="0.01233"
                           zFract="0.00170245"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61922"
                           xFract="0.49971805"
                           y3="5.43607"
                           yFract="0.75057673"
                           z3="1.8064"
                           zFract="0.24941581"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43154"
                           xFract="0.74995126"
                           y3="3.63062"
                           yFract="0.50129209"
                           z3="1.79926"
                           zFract="0.24842997"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43107"
                           xFract="0.74988637"
                           y3="5.42993"
                           yFract="0.74972896"
                           z3="0.00369"
                           zFract="0.00050949"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62276"
                           xFract="0.50020683"
                           y3="3.62985"
                           yFract="0.50118577"
                           z3="3.61952"
                           zFract="0.49975948"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62046"
                           xFract="0.49988927"
                           y3="5.42661"
                           yFract="0.74927056"
                           z3="5.43321"
                           zFract="0.75018184"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42551"
                           xFract="0.74911868"
                           y3="3.62546"
                           yFract="0.50057963"
                           z3="5.43618"
                           zFract="0.75059192"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42142"
                           xFract="0.74855396"
                           y3="5.43033"
                           yFract="0.74978419"
                           z3="3.61889"
                           zFract="0.49967249"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02555"
                           xFract="0.00352778"
                           y3="7.22861"
                           yFract="0.99807885"
                           z3="0.01043"
                           zFract="0.00144011"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00507"
                           xFract="0.00070003"
                           y3="1.81828"
                           yFract="0.25105612"
                           z3="1.81836"
                           zFract="0.25106717"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81937"
                           xFract="0.25120662"
                           y3="0.00899"
                           yFract="0.00124128"
                           z3="1.80855"
                           zFract="0.24971267"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81033"
                           xFract="0.24995844"
                           y3="1.80454"
                           yFract="0.24915899"
                           z3="0.00906"
                           zFract="0.00125095"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02926"
                           xFract="0.00404003"
                           y3="7.23326"
                           yFract="0.99872089"
                           z3="3.6382"
                           zFract="0.50233869"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0211"
                           xFract="0.00291335"
                           y3="1.80944"
                           yFract="0.24983555"
                           z3="5.43399"
                           zFract="0.75028954"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81475"
                           xFract="0.25056872"
                           y3="0.01008"
                           yFract="0.00139178"
                           z3="5.46082"
                           zFract="0.75399405"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8168"
                           xFract="0.25085177"
                           y3="1.81164"
                           yFract="0.25013932"
                           z3="3.61026"
                           zFract="0.49848092"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2405"
                           xFract="0.99972054"
                           y3="3.61326"
                           yFract="0.49889514"
                           z3="7.2397"
                           zFract="0.99961008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00909"
                           xFract="0.00125509"
                           y3="5.41451"
                           yFract="0.74759987"
                           z3="1.81182"
                           zFract="0.25016417"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81287"
                           xFract="0.25030915"
                           y3="3.61645"
                           yFract="0.49933559"
                           z3="1.80353"
                           zFract="0.24901954"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79248"
                           xFract="0.24749383"
                           y3="5.43454"
                           yFract="0.75036548"
                           z3="7.23179"
                           zFract="0.99851792"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00466"
                           xFract="0.00064342"
                           y3="3.61752"
                           yFract="0.49948333"
                           z3="3.61768"
                           zFract="0.49950542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00677"
                           xFract="0.00093476"
                           y3="5.4233"
                           yFract="0.74881354"
                           z3="5.41976"
                           zFract="0.74832476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80809"
                           xFract="0.24964916"
                           y3="3.63781"
                           yFract="0.50228484"
                           z3="5.40049"
                           zFract="0.74566408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81819"
                           xFract="0.2510437"
                           y3="5.43822"
                           yFract="0.75087359"
                           z3="3.63672"
                           zFract="0.50213434"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61589"
                           xFract="0.49925827"
                           y3="0.00545"
                           yFract="0.0007525"
                           z3="7.23018"
                           zFract="0.99829562"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60903"
                           xFract="0.49831109"
                           y3="1.81111"
                           yFract="0.25006614"
                           z3="1.80036"
                           zFract="0.24858185"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43336"
                           xFract="0.75020255"
                           y3="7.22298"
                           yFract="0.99730149"
                           z3="1.83479"
                           zFract="0.25333572"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4291"
                           xFract="0.74961436"
                           y3="1.81323"
                           yFract="0.25035885"
                           z3="0.00324"
                           zFract="0.00044736"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60935"
                           xFract="0.49835527"
                           y3="7.23666"
                           yFract="0.99919034"
                           z3="3.61568"
                           zFract="0.49922927"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61051"
                           xFract="0.49851543"
                           y3="1.79925"
                           yFract="0.24842859"
                           z3="5.43501"
                           zFract="0.75043037"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42597"
                           xFract="0.74918219"
                           y3="7.23182"
                           yFract="0.99852206"
                           z3="5.4139"
                           zFract="0.74751565"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42927"
                           xFract="0.74963783"
                           y3="1.82439"
                           yFract="0.25189975"
                           z3="3.62225"
                           zFract="0.50013642"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60272"
                           xFract="0.49743984"
                           y3="3.63131"
                           yFract="0.50138736"
                           z3="0.02452"
                           zFract="0.00338556"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61714"
                           xFract="0.49943086"
                           y3="5.44024"
                           yFract="0.7511525"
                           z3="1.80219"
                           zFract="0.24883452"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43117"
                           xFract="0.74990017"
                           y3="3.63989"
                           yFract="0.50257203"
                           z3="1.78798"
                           zFract="0.2468725"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43029"
                           xFract="0.74977867"
                           y3="5.42804"
                           yFract="0.749468"
                           z3="0.00732"
                           zFract="0.0010107"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62425"
                           xFract="0.50041256"
                           y3="3.63834"
                           yFract="0.50235802"
                           z3="3.61774"
                           zFract="0.49951371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61965"
                           xFract="0.49977743"
                           y3="5.42139"
                           yFract="0.74854981"
                           z3="5.43457"
                           zFract="0.75036962"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41916"
                           xFract="0.74824191"
                           y3="3.62959"
                           yFract="0.50114988"
                           z3="5.44045"
                           zFract="0.75118149"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41105"
                           xFract="0.74712214"
                           y3="5.42876"
                           yFract="0.74956742"
                           z3="3.61653"
                           zFract="0.49934664"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03787"
                           xFract="0.00522884"
                           y3="7.22179"
                           yFract="0.99713719"
                           z3="0.0156"
                           zFract="0.00215395"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00744"
                           xFract="0.00102727"
                           y3="1.82196"
                           yFract="0.25156423"
                           z3="1.82219"
                           zFract="0.25159599"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82364"
                           xFract="0.2517962"
                           y3="0.01331"
                           yFract="0.00183776"
                           z3="1.80755"
                           zFract="0.2495746"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81015"
                           xFract="0.24993359"
                           y3="1.8017"
                           yFract="0.24876687"
                           z3="0.01346"
                           zFract="0.00185847"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04364"
                           xFract="0.00602552"
                           y3="7.22871"
                           yFract="0.99809265"
                           z3="3.6465"
                           zFract="0.5034847"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03138"
                           xFract="0.00433274"
                           y3="1.80886"
                           yFract="0.24975547"
                           z3="5.43504"
                           zFract="0.75043452"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81681"
                           xFract="0.25085316"
                           y3="0.0150"
                           yFract="0.0020711"
                           z3="5.47499"
                           zFract="0.75595055"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81991"
                           xFract="0.25128118"
                           y3="1.81215"
                           yFract="0.25020973"
                           z3="3.60487"
                           zFract="0.4977367"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23956"
                           xFract="0.99959075"
                           y3="3.60929"
                           yFract="0.49834699"
                           z3="7.2382"
                           zFract="0.99940297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01364"
                           xFract="0.00188332"
                           y3="5.4060"
                           yFract="0.74642487"
                           z3="1.8125"
                           zFract="0.25025806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81395"
                           xFract="0.25045827"
                           y3="3.61418"
                           yFract="0.49902216"
                           z3="1.80011"
                           zFract="0.24854733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78359"
                           xFract="0.24626636"
                           y3="5.43574"
                           yFract="0.75053117"
                           z3="7.22653"
                           zFract="0.99779165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00684"
                           xFract="0.00094442"
                           y3="3.61571"
                           yFract="0.49923342"
                           z3="3.61589"
                           zFract="0.49925827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00995"
                           xFract="0.00137383"
                           y3="5.41908"
                           yFract="0.74823087"
                           z3="5.4138"
                           zFract="0.74750184"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8069"
                           xFract="0.24948485"
                           y3="3.64583"
                           yFract="0.50339219"
                           z3="5.38514"
                           zFract="0.74354465"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82194"
                           xFract="0.25156147"
                           y3="5.44139"
                           yFract="0.75131128"
                           z3="3.64421"
                           zFract="0.50316851"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6134"
                           xFract="0.49891447"
                           y3="0.00806"
                           yFract="0.00111287"
                           z3="7.22416"
                           zFract="0.99746442"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6032"
                           xFract="0.49750612"
                           y3="1.81134"
                           yFract="0.25009789"
                           z3="1.79537"
                           zFract="0.24789286"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43418"
                           xFract="0.75031577"
                           y3="7.21346"
                           yFract="0.99598703"
                           z3="1.84667"
                           zFract="0.25497603"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42778"
                           xFract="0.7494321"
                           y3="1.81435"
                           yFract="0.2505135"
                           z3="0.00481"
                           zFract="0.00066413"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60346"
                           xFract="0.49754202"
                           y3="7.23384"
                           yFract="0.99880097"
                           z3="3.61299"
                           zFract="0.49885786"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60524"
                           xFract="0.49778779"
                           y3="1.79381"
                           yFract="0.24767747"
                           z3="5.43652"
                           zFract="0.75063887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42315"
                           xFract="0.74879282"
                           y3="7.22659"
                           yFract="0.99779994"
                           z3="5.40508"
                           zFract="0.74629784"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42797"
                           xFract="0.74945834"
                           y3="1.83117"
                           yFract="0.25283589"
                           z3="3.62273"
                           zFract="0.50020269"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59351"
                           xFract="0.49616819"
                           y3="3.63622"
                           yFract="0.5020653"
                           z3="0.03643"
                           zFract="0.00503001"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61497"
                           xFract="0.49913124"
                           y3="5.44441"
                           yFract="0.75172826"
                           z3="1.79798"
                           zFract="0.24825323"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4308"
                           xFract="0.74984909"
                           y3="3.64897"
                           yFract="0.50382574"
                           z3="1.7769"
                           zFract="0.24534265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42956"
                           xFract="0.74967787"
                           y3="5.4263"
                           yFract="0.74922776"
                           z3="0.01082"
                           zFract="0.00149395"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62574"
                           xFract="0.50061829"
                           y3="3.64664"
                           yFract="0.50350403"
                           z3="3.61591"
                           zFract="0.49926103"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61884"
                           xFract="0.49966559"
                           y3="5.41627"
                           yFract="0.74784288"
                           z3="5.43601"
                           zFract="0.75056845"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41289"
                           xFract="0.74737619"
                           y3="3.63359"
                           yFract="0.50170217"
                           z3="5.44471"
                           zFract="0.75176969"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4009"
                           xFract="0.74572069"
                           y3="5.42717"
                           yFract="0.74934788"
                           z3="3.6142"
                           zFract="0.49902493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04965"
                           xFract="0.00685534"
                           y3="7.21515"
                           yFract="0.99622038"
                           z3="0.02074"
                           zFract="0.00286364"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0096"
                           xFract="0.0013255"
                           y3="1.82546"
                           yFract="0.25204749"
                           z3="1.82596"
                           zFract="0.25211653"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82779"
                           xFract="0.2523692"
                           y3="0.01742"
                           yFract="0.00240524"
                           z3="1.80659"
                           zFract="0.24944205"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80993"
                           xFract="0.24990321"
                           y3="1.79911"
                           yFract="0.24840926"
                           z3="0.01774"
                           zFract="0.00244942"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05772"
                           xFract="0.0079696"
                           y3="7.22428"
                           yFract="0.99748099"
                           z3="3.65461"
                           zFract="0.50460447"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04137"
                           xFract="0.0057121"
                           y3="1.80829"
                           yFract="0.24967677"
                           z3="5.43609"
                           zFract="0.75057949"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81888"
                           xFract="0.25113897"
                           y3="0.01978"
                           yFract="0.00273109"
                           z3="5.48879"
                           zFract="0.75785596"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82305"
                           xFract="0.25171473"
                           y3="1.81268"
                           yFract="0.25028291"
                           z3="3.59964"
                           zFract="0.49701458"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2387"
                           xFract="0.99947201"
                           y3="3.60536"
                           yFract="0.49780436"
                           z3="7.2366"
                           zFract="0.99918205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01819"
                           xFract="0.00251156"
                           y3="5.39768"
                           yFract="0.74527609"
                           z3="1.8133"
                           zFract="0.25036852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81496"
                           xFract="0.25059772"
                           y3="3.61206"
                           yFract="0.49872945"
                           z3="1.79684"
                           zFract="0.24809583"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77492"
                           xFract="0.24506926"
                           y3="5.43679"
                           yFract="0.75067615"
                           z3="7.22138"
                           zFract="0.99708058"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00885"
                           xFract="0.00122195"
                           y3="3.61394"
                           yFract="0.49898903"
                           z3="3.61412"
                           zFract="0.49901388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01289"
                           xFract="0.00177977"
                           y3="5.41495"
                           yFract="0.74766062"
                           z3="5.40796"
                           zFract="0.74669549"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80582"
                           xFract="0.24933573"
                           y3="3.65353"
                           yFract="0.50445535"
                           z3="5.37019"
                           zFract="0.74148046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82567"
                           xFract="0.25207649"
                           y3="5.44456"
                           yFract="0.75174898"
                           z3="3.6514"
                           zFract="0.50416126"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61115"
                           xFract="0.4986038"
                           y3="0.01054"
                           yFract="0.00145529"
                           z3="7.21833"
                           zFract="0.99665945"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59769"
                           xFract="0.49674533"
                           y3="1.81155"
                           yFract="0.25012689"
                           z3="1.79054"
                           zFract="0.24722597"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43512"
                           xFract="0.75044556"
                           y3="7.20422"
                           yFract="0.99471124"
                           z3="1.85831"
                           zFract="0.2565832"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42654"
                           xFract="0.74926089"
                           y3="1.81527"
                           yFract="0.25064052"
                           z3="0.00632"
                           zFract="0.00087262"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59765"
                           xFract="0.49673981"
                           y3="7.23117"
                           yFract="0.99843231"
                           z3="3.61041"
                           zFract="0.49850163"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6001"
                           xFract="0.49707809"
                           y3="1.78866"
                           yFract="0.24696639"
                           z3="5.43796"
                           zFract="0.75083769"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4205"
                           xFract="0.74842693"
                           y3="7.22149"
                           yFract="0.99709576"
                           z3="5.39646"
                           zFract="0.74510764"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42668"
                           xFract="0.74928022"
                           y3="1.83782"
                           yFract="0.25375408"
                           z3="3.62319"
                           zFract="0.50026621"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58437"
                           xFract="0.4949062"
                           y3="3.64102"
                           yFract="0.50272805"
                           z3="0.04794"
                           zFract="0.00661924"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61265"
                           xFract="0.49881091"
                           y3="5.4486"
                           yFract="0.75230679"
                           z3="1.79378"
                           zFract="0.24767332"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43041"
                           xFract="0.74979524"
                           y3="3.65779"
                           yFract="0.50504355"
                           z3="1.76611"
                           zFract="0.24385283"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42891"
                           xFract="0.74958813"
                           y3="5.42477"
                           yFract="0.7490165"
                           z3="0.01416"
                           zFract="0.00195512"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62721"
                           xFract="0.50082126"
                           y3="3.65468"
                           yFract="0.50461414"
                           z3="3.61398"
                           zFract="0.49899455"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61804"
                           xFract="0.49955513"
                           y3="5.41131"
                           yFract="0.74715803"
                           z3="5.43756"
                           zFract="0.75078246"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40672"
                           xFract="0.74652428"
                           y3="3.63741"
                           yFract="0.50222961"
                           z3="5.44894"
                           zFract="0.75235374"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39108"
                           xFract="0.74436481"
                           y3="5.42555"
                           yFract="0.7491242"
                           z3="3.61192"
                           zFract="0.49871012"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06073"
                           xFract="0.0083852"
                           y3="7.20874"
                           yFract="0.99533533"
                           z3="0.02584"
                           zFract="0.00356782"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01151"
                           xFract="0.00158922"
                           y3="1.82875"
                           yFract="0.25250175"
                           z3="1.82968"
                           zFract="0.25263016"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83178"
                           xFract="0.25292011"
                           y3="0.02127"
                           yFract="0.00293682"
                           z3="1.80569"
                           zFract="0.24931778"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80967"
                           xFract="0.24986731"
                           y3="1.79682"
                           yFract="0.24809307"
                           z3="0.02185"
                           zFract="0.0030169"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07144"
                           xFract="0.00986396"
                           y3="7.2200"
                           yFract="0.99689003"
                           z3="3.66247"
                           zFract="0.50568973"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05099"
                           xFract="0.00704036"
                           y3="1.80774"
                           yFract="0.24960083"
                           z3="5.43712"
                           zFract="0.75072171"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82095"
                           xFract="0.25142478"
                           y3="0.02438"
                           yFract="0.00336623"
                           z3="5.50213"
                           zFract="0.75969786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82624"
                           xFract="0.25215519"
                           y3="1.81322"
                           yFract="0.25035747"
                           z3="3.59458"
                           zFract="0.49631593"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23794"
                           xFract="0.99936707"
                           y3="3.60147"
                           yFract="0.49726725"
                           z3="7.23486"
                           zFract="0.99894181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02276"
                           xFract="0.00314255"
                           y3="5.38963"
                           yFract="0.7441646"
                           z3="1.81424"
                           zFract="0.25049831"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81589"
                           xFract="0.25072613"
                           y3="3.61013"
                           yFract="0.49846297"
                           z3="1.79378"
                           zFract="0.24767332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76653"
                           xFract="0.24391082"
                           y3="5.43763"
                           yFract="0.75079213"
                           z3="7.21638"
                           zFract="0.99639021"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01064"
                           xFract="0.0014691"
                           y3="3.61224"
                           yFract="0.4987543"
                           z3="3.61234"
                           zFract="0.49876811"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01551"
                           xFract="0.00214152"
                           y3="5.41091"
                           yFract="0.74710281"
                           z3="5.40227"
                           zFract="0.74590985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80487"
                           xFract="0.24920456"
                           y3="3.66082"
                           yFract="0.50546191"
                           z3="5.35575"
                           zFract="0.73948668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82936"
                           xFract="0.25258598"
                           y3="5.44774"
                           yFract="0.75218805"
                           z3="3.65823"
                           zFract="0.5051043"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60922"
                           xFract="0.49833732"
                           y3="0.01284"
                           yFract="0.00177286"
                           z3="7.21275"
                           zFract="0.995889"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5926"
                           xFract="0.49604254"
                           y3="1.81173"
                           yFract="0.25015174"
                           z3="1.78592"
                           zFract="0.24658807"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43621"
                           xFract="0.75059606"
                           y3="7.19537"
                           yFract="0.99348929"
                           z3="1.86966"
                           zFract="0.25815034"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42539"
                           xFract="0.74910211"
                           y3="1.81593"
                           yFract="0.25073165"
                           z3="0.00778"
                           zFract="0.00107421"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59193"
                           xFract="0.49595003"
                           y3="7.22867"
                           yFract="0.99808713"
                           z3="3.60798"
                           zFract="0.49816611"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59512"
                           xFract="0.49639048"
                           y3="1.78389"
                           yFract="0.24630778"
                           z3="5.43931"
                           zFract="0.75102409"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41806"
                           xFract="0.74809003"
                           y3="7.21655"
                           yFract="0.99641368"
                           z3="5.38807"
                           zFract="0.74394921"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4254"
                           xFract="0.74910349"
                           y3="1.84433"
                           yFract="0.25465294"
                           z3="3.62362"
                           zFract="0.50032558"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57531"
                           xFract="0.49365525"
                           y3="3.64567"
                           yFract="0.5033701"
                           z3="0.05891"
                           zFract="0.0081339"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61015"
                           xFract="0.49846573"
                           y3="5.45281"
                           yFract="0.75288808"
                           z3="1.78959"
                           zFract="0.2470948"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4300"
                           xFract="0.74973863"
                           y3="3.66627"
                           yFract="0.50621441"
                           z3="1.7557"
                           zFract="0.24241549"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42838"
                           xFract="0.74951495"
                           y3="5.42354"
                           yFract="0.74884667"
                           z3="0.01726"
                           zFract="0.00238315"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62866"
                           xFract="0.50102147"
                           y3="3.66237"
                           yFract="0.50567592"
                           z3="3.61194"
                           zFract="0.49871288"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61723"
                           xFract="0.49944329"
                           y3="5.40656"
                           yFract="0.74650219"
                           z3="5.43926"
                           zFract="0.75101719"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40067"
                           xFract="0.74568893"
                           y3="3.6410"
                           yFract="0.50272529"
                           z3="5.45315"
                           zFract="0.75293503"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38165"
                           xFract="0.74306278"
                           y3="5.42388"
                           yFract="0.74889362"
                           z3="3.60972"
                           zFract="0.49840636"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07097"
                           xFract="0.00979907"
                           y3="7.2026"
                           yFract="0.99448756"
                           z3="0.0309"
                           zFract="0.00426647"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01312"
                           xFract="0.00181152"
                           y3="1.83177"
                           yFract="0.25291873"
                           z3="1.83332"
                           zFract="0.25313275"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83559"
                           xFract="0.25344617"
                           y3="0.0248"
                           yFract="0.00342422"
                           z3="1.80487"
                           zFract="0.24920456"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80934"
                           xFract="0.24982175"
                           y3="1.7949"
                           yFract="0.24782797"
                           z3="0.02579"
                           zFract="0.00356091"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08473"
                           xFract="0.01169896"
                           y3="7.2159"
                           yFract="0.99632393"
                           z3="3.67004"
                           zFract="0.50673494"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06017"
                           xFract="0.00830788"
                           y3="1.80723"
                           yFract="0.24953041"
                           z3="5.43815"
                           zFract="0.75086393"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8230"
                           xFract="0.25170783"
                           y3="0.02875"
                           yFract="0.00396961"
                           z3="5.5149"
                           zFract="0.76146106"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82948"
                           xFract="0.25260255"
                           y3="1.8138"
                           yFract="0.25043755"
                           z3="3.58974"
                           zFract="0.49564765"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2373"
                           xFract="0.9992787"
                           y3="3.59763"
                           yFract="0.49673705"
                           z3="7.23296"
                           zFract="0.99867947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02734"
                           xFract="0.00377493"
                           y3="5.38189"
                           yFract="0.74309592"
                           z3="1.81535"
                           zFract="0.25065157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81671"
                           xFract="0.25083935"
                           y3="3.60844"
                           yFract="0.49822962"
                           z3="1.79098"
                           zFract="0.24728672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75851"
                           xFract="0.24280348"
                           y3="5.4382"
                           yFract="0.75087083"
                           z3="7.21156"
                           zFract="0.99572469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01217"
                           xFract="0.00168035"
                           y3="3.6106"
                           yFract="0.49852786"
                           z3="3.61057"
                           zFract="0.49852372"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01774"
                           xFract="0.00244942"
                           y3="5.4070"
                           yFract="0.74656294"
                           z3="5.39677"
                           zFract="0.74515045"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80408"
                           xFract="0.24909548"
                           y3="3.66761"
                           yFract="0.50639943"
                           z3="5.34194"
                           zFract="0.73757988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83302"
                           xFract="0.25309133"
                           y3="5.45094"
                           yFract="0.75262988"
                           z3="3.6646"
                           zFract="0.50598383"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60767"
                           xFract="0.49812331"
                           y3="0.01493"
                           yFract="0.00206144"
                           z3="7.20747"
                           zFract="0.99515997"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58803"
                           xFract="0.49541154"
                           y3="1.8119"
                           yFract="0.25017522"
                           z3="1.78155"
                           zFract="0.24598469"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4375"
                           xFract="0.75077418"
                           y3="7.18697"
                           yFract="0.99232947"
                           z3="1.88068"
                           zFract="0.2596719"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42435"
                           xFract="0.74895851"
                           y3="1.8163"
                           yFract="0.25078274"
                           z3="0.00915"
                           zFract="0.00126337"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58633"
                           xFract="0.49517682"
                           y3="7.2264"
                           yFract="0.9977737"
                           z3="3.60572"
                           zFract="0.49785406"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59035"
                           xFract="0.49573187"
                           y3="1.77958"
                           yFract="0.24571268"
                           z3="5.44055"
                           zFract="0.7511953"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41587"
                           xFract="0.74778765"
                           y3="7.21181"
                           yFract="0.99575921"
                           z3="5.37995"
                           zFract="0.74282805"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42412"
                           xFract="0.74892676"
                           y3="1.85067"
                           yFract="0.25552832"
                           z3="3.62403"
                           zFract="0.50038219"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56637"
                           xFract="0.49242087"
                           y3="3.65015"
                           yFract="0.50398866"
                           z3="0.06924"
                           zFract="0.0095602"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60743"
                           xFract="0.49809017"
                           y3="5.45704"
                           yFract="0.75347213"
                           z3="1.78542"
                           zFract="0.24651903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42956"
                           xFract="0.74967787"
                           y3="3.67432"
                           yFract="0.5073259"
                           z3="1.74574"
                           zFract="0.24104028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42798"
                           xFract="0.74945972"
                           y3="5.42266"
                           yFract="0.74872517"
                           z3="0.02008"
                           zFract="0.00277251"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63009"
                           xFract="0.50121891"
                           y3="3.66963"
                           yFract="0.50667833"
                           z3="3.60974"
                           zFract="0.49840912"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61641"
                           xFract="0.49933007"
                           y3="5.40205"
                           yFract="0.74587948"
                           z3="5.44117"
                           zFract="0.75128091"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39477"
                           xFract="0.7448743"
                           y3="3.64431"
                           yFract="0.50318232"
                           z3="5.45734"
                           zFract="0.75351355"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37272"
                           xFract="0.74182978"
                           y3="5.42214"
                           yFract="0.74865337"
                           z3="3.60762"
                           zFract="0.4981164"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08024"
                           xFract="0.01107901"
                           y3="7.19679"
                           yFract="0.99368535"
                           z3="0.03593"
                           zFract="0.00496098"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01438"
                           xFract="0.0019855"
                           y3="1.83449"
                           yFract="0.25329429"
                           z3="1.83688"
                           zFract="0.25362429"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83918"
                           xFract="0.25394186"
                           y3="0.02796"
                           yFract="0.00386053"
                           z3="1.80412"
                           zFract="0.249101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80893"
                           xFract="0.24976514"
                           y3="1.79341"
                           yFract="0.24762224"
                           z3="0.02952"
                           zFract="0.00407593"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09754"
                           xFract="0.01346768"
                           y3="7.21202"
                           yFract="0.99578821"
                           z3="3.67729"
                           zFract="0.50773598"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06886"
                           xFract="0.00950774"
                           y3="1.80675"
                           yFract="0.24946414"
                           z3="5.43915"
                           zFract="0.751002"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82505"
                           xFract="0.25199088"
                           y3="0.03284"
                           yFract="0.00453433"
                           z3="5.5270"
                           zFract="0.76313175"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83279"
                           xFract="0.25305957"
                           y3="1.81442"
                           yFract="0.25052316"
                           z3="3.58514"
                           zFract="0.49501251"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2368"
                           xFract="0.99920967"
                           y3="3.59384"
                           yFract="0.49621375"
                           z3="7.23086"
                           zFract="0.99838951"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03194"
                           xFract="0.00441006"
                           y3="5.37449"
                           yFract="0.74207417"
                           z3="1.81665"
                           zFract="0.25083106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81739"
                           xFract="0.25093324"
                           y3="3.6070"
                           yFract="0.4980308"
                           z3="1.78848"
                           zFract="0.24694154"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75089"
                           xFract="0.24175136"
                           y3="5.43843"
                           yFract="0.75090259"
                           z3="7.20693"
                           zFract="0.99508541"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01339"
                           xFract="0.0018488"
                           y3="3.60905"
                           yFract="0.49831385"
                           z3="3.6088"
                           zFract="0.49827933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01951"
                           xFract="0.00269381"
                           y3="5.40323"
                           yFract="0.7460424"
                           z3="5.39148"
                           zFract="0.74442004"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80348"
                           xFract="0.24901264"
                           y3="3.67382"
                           yFract="0.50725686"
                           z3="5.32882"
                           zFract="0.73576836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83665"
                           xFract="0.25359253"
                           y3="5.45418"
                           yFract="0.75307724"
                           z3="3.67044"
                           zFract="0.50679017"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60658"
                           xFract="0.49797281"
                           y3="0.01677"
                           yFract="0.00231549"
                           z3="7.20254"
                           zFract="0.99447927"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58405"
                           xFract="0.49486201"
                           y3="1.81202"
                           yFract="0.25019178"
                           z3="1.77746"
                           zFract="0.24541997"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43901"
                           xFract="0.75098267"
                           y3="7.17908"
                           yFract="0.99124007"
                           z3="1.89132"
                           zFract="0.26114101"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42343"
                           xFract="0.74883148"
                           y3="1.81634"
                           yFract="0.25078826"
                           z3="0.01045"
                           zFract="0.00144287"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58085"
                           xFract="0.49442018"
                           y3="7.22438"
                           yFract="0.9974948"
                           z3="3.60367"
                           zFract="0.49757101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58581"
                           xFract="0.49510502"
                           y3="1.77578"
                           yFract="0.245188"
                           z3="5.44166"
                           zFract="0.75134856"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41394"
                           xFract="0.74752117"
                           y3="7.2073"
                           yFract="0.9951365"
                           z3="5.37214"
                           zFract="0.7417497"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42284"
                           xFract="0.74875002"
                           y3="1.85683"
                           yFract="0.25637885"
                           z3="3.62441"
                           zFract="0.50043466"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55757"
                           xFract="0.49120583"
                           y3="3.65443"
                           yFract="0.50457962"
                           z3="0.07883"
                           zFract="0.01088433"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60445"
                           xFract="0.49767871"
                           y3="5.46133"
                           yFract="0.75406447"
                           z3="1.78127"
                           zFract="0.24594603"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42909"
                           xFract="0.74961298"
                           y3="3.68189"
                           yFract="0.50837111"
                           z3="1.7363"
                           zFract="0.23973687"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42773"
                           xFract="0.7494252"
                           y3="5.4222"
                           yFract="0.74866165"
                           z3="0.02257"
                           zFract="0.00311632"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63149"
                           xFract="0.50141221"
                           y3="3.67642"
                           yFract="0.50761585"
                           z3="3.60735"
                           zFract="0.49807912"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6156"
                           xFract="0.49921823"
                           y3="5.39783"
                           yFract="0.74529681"
                           z3="5.4433"
                           zFract="0.751575"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38904"
                           xFract="0.74408314"
                           y3="3.64729"
                           yFract="0.50359377"
                           z3="5.4615"
                           zFract="0.75408794"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36433"
                           xFract="0.74067135"
                           y3="5.42031"
                           yFract="0.7484007"
                           z3="3.60563"
                           zFract="0.49784164"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08842"
                           xFract="0.01220845"
                           y3="7.19133"
                           yFract="0.99293147"
                           z3="0.04095"
                           zFract="0.00565411"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01525"
                           xFract="0.00210562"
                           y3="1.83687"
                           yFract="0.25362291"
                           z3="1.84035"
                           zFract="0.2541034"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84253"
                           xFract="0.2544044"
                           y3="0.03071"
                           yFract="0.00424023"
                           z3="1.80345"
                           zFract="0.24900849"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80843"
                           xFract="0.2496961"
                           y3="1.79239"
                           yFract="0.2474814"
                           z3="0.03305"
                           zFract="0.00456333"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10983"
                           xFract="0.0151646"
                           y3="7.20839"
                           yFract="0.995287"
                           z3="3.68419"
                           zFract="0.50868868"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07702"
                           xFract="0.01063441"
                           y3="1.80631"
                           yFract="0.24940338"
                           z3="5.44012"
                           zFract="0.75113593"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82707"
                           xFract="0.25226979"
                           y3="0.03662"
                           yFract="0.00505625"
                           z3="5.53835"
                           zFract="0.76469888"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83617"
                           xFract="0.25352626"
                           y3="1.81509"
                           yFract="0.25061567"
                           z3="3.58081"
                           zFract="0.49441465"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23645"
                           xFract="0.99916134"
                           y3="3.59009"
                           yFract="0.49569598"
                           z3="7.22854"
                           zFract="0.99806918"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03656"
                           xFract="0.00504796"
                           y3="5.36749"
                           yFract="0.74110766"
                           z3="1.81818"
                           zFract="0.25104232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8179"
                           xFract="0.25100366"
                           y3="3.60586"
                           yFract="0.49787339"
                           z3="1.78632"
                           zFract="0.2466433"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74373"
                           xFract="0.24076275"
                           y3="5.43826"
                           yFract="0.75087911"
                           z3="7.20253"
                           zFract="0.99447789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01426"
                           xFract="0.00196893"
                           y3="3.60758"
                           yFract="0.49811088"
                           z3="3.60702"
                           zFract="0.49803356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02077"
                           xFract="0.00286778"
                           y3="5.39959"
                           yFract="0.74553981"
                           z3="5.38642"
                           zFract="0.74372139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80309"
                           xFract="0.24895879"
                           y3="3.67937"
                           yFract="0.50802317"
                           z3="5.31647"
                           zFract="0.73406315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84026"
                           xFract="0.25409098"
                           y3="5.45746"
                           yFract="0.75353012"
                           z3="3.67567"
                           zFract="0.5075123"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60601"
                           xFract="0.4978941"
                           y3="0.01833"
                           yFract="0.00253089"
                           z3="7.1980"
                           zFract="0.99385242"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58074"
                           xFract="0.49440499"
                           y3="1.81211"
                           yFract="0.25020421"
                           z3="1.77368"
                           zFract="0.24489805"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44079"
                           xFract="0.75122844"
                           y3="7.17176"
                           yFract="0.99022937"
                           z3="1.90158"
                           zFract="0.26255764"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42263"
                           xFract="0.74872103"
                           y3="1.8160"
                           yFract="0.25074132"
                           z3="0.01164"
                           zFract="0.00160717"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57553"
                           xFract="0.49368563"
                           y3="7.22265"
                           yFract="0.99725593"
                           z3="3.60186"
                           zFract="0.4973211"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58154"
                           xFract="0.49451545"
                           y3="1.77258"
                           yFract="0.24474617"
                           z3="5.44261"
                           zFract="0.75147973"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41232"
                           xFract="0.74729749"
                           y3="7.20304"
                           yFract="0.99454831"
                           z3="5.36462"
                           zFract="0.74071139"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42154"
                           xFract="0.74857053"
                           y3="1.86281"
                           yFract="0.25720453"
                           z3="3.62476"
                           zFract="0.50048298"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54891"
                           xFract="0.49001011"
                           y3="3.6585"
                           yFract="0.50514158"
                           z3="0.08758"
                           zFract="0.01209247"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60118"
                           xFract="0.49722721"
                           y3="5.46567"
                           yFract="0.75466371"
                           z3="1.77712"
                           zFract="0.24537302"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42858"
                           xFract="0.74954256"
                           y3="3.68892"
                           yFract="0.50934177"
                           z3="1.72742"
                           zFract="0.23851077"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42767"
                           xFract="0.74941692"
                           y3="5.42223"
                           yFract="0.7486658"
                           z3="0.0247"
                           zFract="0.00341041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63283"
                           xFract="0.50159723"
                           y3="3.68267"
                           yFract="0.50847881"
                           z3="3.60474"
                           zFract="0.49771875"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61478"
                           xFract="0.49910501"
                           y3="5.39392"
                           yFract="0.74475694"
                           z3="5.4457"
                           zFract="0.75190638"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38347"
                           xFract="0.74331407"
                           y3="3.64992"
                           yFract="0.50395691"
                           z3="5.46564"
                           zFract="0.75465956"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35656"
                           xFract="0.73959852"
                           y3="5.41837"
                           yFract="0.74813283"
                           z3="3.60378"
                           zFract="0.4975862"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09541"
                           xFract="0.01317358"
                           y3="7.18627"
                           yFract="0.99223282"
                           z3="0.04597"
                           zFract="0.00634723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0157"
                           xFract="0.00216775"
                           y3="1.83889"
                           yFract="0.25390182"
                           z3="1.84373"
                           zFract="0.25457009"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84562"
                           xFract="0.25483105"
                           y3="0.03303"
                           yFract="0.00456056"
                           z3="1.80288"
                           zFract="0.24892979"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80782"
                           xFract="0.24961188"
                           y3="1.7919"
                           yFract="0.24741375"
                           z3="0.03637"
                           zFract="0.00502173"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12158"
                           xFract="0.01678697"
                           y3="7.20504"
                           yFract="0.99482446"
                           z3="3.69071"
                           zFract="0.50958892"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0846"
                           xFract="0.01168101"
                           y3="1.80591"
                           yFract="0.24934816"
                           z3="5.44106"
                           zFract="0.75126572"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82905"
                           xFract="0.25254317"
                           y3="0.04006"
                           yFract="0.00553122"
                           z3="5.54889"
                           zFract="0.76615417"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83964"
                           xFract="0.25400537"
                           y3="1.81582"
                           yFract="0.25071646"
                           z3="3.57677"
                           zFract="0.49385684"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23626"
                           xFract="0.99913511"
                           y3="3.58639"
                           yFract="0.4951851"
                           z3="7.22598"
                           zFract="0.99771571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04122"
                           xFract="0.00569139"
                           y3="5.36089"
                           yFract="0.74019637"
                           z3="1.81993"
                           zFract="0.25128394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8182"
                           xFract="0.25104508"
                           y3="3.60502"
                           yFract="0.49775741"
                           z3="1.78457"
                           zFract="0.24640167"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73706"
                           xFract="0.2398418"
                           y3="5.43764"
                           yFract="0.75079351"
                           z3="7.19834"
                           zFract="0.99389936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01475"
                           xFract="0.00203658"
                           y3="3.60619"
                           yFract="0.49791896"
                           z3="3.60524"
                           zFract="0.49778779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02145"
                           xFract="0.00296167"
                           y3="5.39611"
                           yFract="0.74505932"
                           z3="5.38162"
                           zFract="0.74305864"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80292"
                           xFract="0.24893532"
                           y3="3.68419"
                           yFract="0.50868868"
                           z3="5.30495"
                           zFract="0.73247255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84385"
                           xFract="0.25458666"
                           y3="5.4608"
                           yFract="0.75399129"
                           z3="3.68024"
                           zFract="0.50814329"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60603"
                           xFract="0.49789687"
                           y3="0.01959"
                           yFract="0.00270486"
                           z3="7.1939"
                           zFract="0.99328632"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57817"
                           xFract="0.49405014"
                           y3="1.81215"
                           yFract="0.25020973"
                           z3="1.77024"
                           zFract="0.24442308"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44287"
                           xFract="0.75151563"
                           y3="7.16505"
                           yFract="0.9893029"
                           z3="1.91142"
                           zFract="0.26391628"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42198"
                           xFract="0.74863128"
                           y3="1.81526"
                           yFract="0.25063914"
                           z3="0.01273"
                           zFract="0.00175767"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57038"
                           xFract="0.49297455"
                           y3="7.22124"
                           yFract="0.99706125"
                           z3="3.6003"
                           zFract="0.49710571"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57756"
                           xFract="0.49396592"
                           y3="1.77003"
                           yFract="0.24439408"
                           z3="5.44339"
                           zFract="0.75158743"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4110"
                           xFract="0.74711523"
                           y3="7.19904"
                           yFract="0.99399602"
                           z3="5.35742"
                           zFract="0.73971726"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42023"
                           xFract="0.74838965"
                           y3="1.8686"
                           yFract="0.25800398"
                           z3="3.62508"
                           zFract="0.50052716"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54042"
                           xFract="0.48883787"
                           y3="3.66236"
                           yFract="0.50567454"
                           z3="0.09542"
                           zFract="0.01317496"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59758"
                           xFract="0.49673015"
                           y3="5.4701"
                           yFract="0.75527537"
                           z3="1.77297"
                           zFract="0.24480002"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42802"
                           xFract="0.74946524"
                           y3="3.69537"
                           yFract="0.51023234"
                           z3="1.71915"
                           zFract="0.23736891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4278"
                           xFract="0.74943487"
                           y3="5.4228"
                           yFract="0.7487445"
                           z3="0.02641"
                           zFract="0.00364652"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63413"
                           xFract="0.50177673"
                           y3="3.68834"
                           yFract="0.50926169"
                           z3="3.60187"
                           zFract="0.49732248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61396"
                           xFract="0.49899179"
                           y3="5.39036"
                           yFract="0.7442654"
                           z3="5.44841"
                           zFract="0.75228056"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3781"
                           xFract="0.74257262"
                           y3="3.65215"
                           yFract="0.50426481"
                           z3="5.46977"
                           zFract="0.75522981"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34944"
                           xFract="0.73861543"
                           y3="5.41631"
                           yFract="0.7478484"
                           z3="3.60209"
                           zFract="0.49735286"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
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                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a8 a29" order="S"/>
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                     <bond atomRefs2="a9 a31" order="S"/>
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                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1011"
                           xFract="0.01395922"
                           y3="7.18163"
                           yFract="0.99159216"
                           z3="0.05102"
                           zFract="0.00704451"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01568"
                           xFract="0.00216499"
                           y3="1.84052"
                           yFract="0.25412688"
                           z3="1.84701"
                           zFract="0.25502297"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84843"
                           xFract="0.25521904"
                           y3="0.03488"
                           yFract="0.004816"
                           z3="1.80239"
                           zFract="0.24886214"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80709"
                           xFract="0.24951108"
                           y3="1.79197"
                           yFract="0.24742341"
                           z3="0.03949"
                           zFract="0.00545252"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13279"
                           xFract="0.01833477"
                           y3="7.20199"
                           yFract="0.99440333"
                           z3="3.69684"
                           zFract="0.51043531"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09158"
                           xFract="0.01264476"
                           y3="1.80556"
                           yFract="0.24929983"
                           z3="5.44196"
                           zFract="0.75138999"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83099"
                           xFract="0.25281104"
                           y3="0.04312"
                           yFract="0.00595373"
                           z3="5.55856"
                           zFract="0.76748934"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84322"
                           xFract="0.25449967"
                           y3="1.81663"
                           yFract="0.2508283"
                           z3="3.57304"
                           zFract="0.49334182"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23624"
                           xFract="0.99913235"
                           y3="3.58274"
                           yFract="0.49468114"
                           z3="7.22315"
                           zFract="0.99732497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04592"
                           xFract="0.00634033"
                           y3="5.35474"
                           yFract="0.73934722"
                           z3="1.82195"
                           zFract="0.25156285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81828"
                           xFract="0.25105612"
                           y3="3.60451"
                           yFract="0.49768699"
                           z3="1.78326"
                           zFract="0.24622079"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73092"
                           xFract="0.23899403"
                           y3="5.4365"
                           yFract="0.7506361"
                           z3="7.19438"
                           zFract="0.99335259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01483"
                           xFract="0.00204763"
                           y3="3.60489"
                           yFract="0.49773946"
                           z3="3.60346"
                           zFract="0.49754202"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0215"
                           xFract="0.00296858"
                           y3="5.39277"
                           yFract="0.74459815"
                           z3="5.37708"
                           zFract="0.74243178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80301"
                           xFract="0.24894774"
                           y3="3.68822"
                           yFract="0.50924512"
                           z3="5.2943"
                           zFract="0.73100207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84744"
                           xFract="0.25508234"
                           y3="5.46421"
                           yFract="0.75446212"
                           z3="3.68409"
                           zFract="0.50867488"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6067"
                           xFract="0.49798937"
                           y3="0.02052"
                           yFract="0.00283327"
                           z3="7.19029"
                           zFract="0.99278787"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57642"
                           xFract="0.49380851"
                           y3="1.81215"
                           yFract="0.25020973"
                           z3="1.76715"
                           zFract="0.24399643"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4453"
                           xFract="0.75185115"
                           y3="7.1590"
                           yFract="0.98846756"
                           z3="1.92086"
                           zFract="0.26521969"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42146"
                           xFract="0.74855948"
                           y3="1.81409"
                           yFract="0.2504776"
                           z3="0.01371"
                           zFract="0.00189299"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56542"
                           xFract="0.4922897"
                           y3="7.22018"
                           yFract="0.99691489"
                           z3="3.59904"
                           zFract="0.49693173"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5739"
                           xFract="0.49346057"
                           y3="1.76818"
                           yFract="0.24413865"
                           z3="5.44399"
                           zFract="0.75167027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41001"
                           xFract="0.74697854"
                           y3="7.19532"
                           yFract="0.99348238"
                           z3="5.35051"
                           zFract="0.73876317"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41889"
                           xFract="0.74820463"
                           y3="1.8742"
                           yFract="0.25877719"
                           z3="3.62539"
                           zFract="0.50056997"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53211"
                           xFract="0.48769048"
                           y3="3.66599"
                           yFract="0.50617575"
                           z3="0.10227"
                           zFract="0.01412077"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59362"
                           xFract="0.49618337"
                           y3="5.47463"
                           yFract="0.75590084"
                           z3="1.76882"
                           zFract="0.24422701"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42741"
                           xFract="0.74938102"
                           y3="3.70119"
                           yFract="0.51103593"
                           z3="1.71153"
                           zFract="0.23631679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42814"
                           xFract="0.74948181"
                           y3="5.42398"
                           yFract="0.74890743"
                           z3="0.02767"
                           zFract="0.00382049"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63535"
                           xFract="0.50194518"
                           y3="3.69337"
                           yFract="0.5099562"
                           z3="3.59872"
                           zFract="0.49688755"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61313"
                           xFract="0.49887719"
                           y3="5.38718"
                           yFract="0.74382632"
                           z3="5.45145"
                           zFract="0.7527003"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3729"
                           xFract="0.74185464"
                           y3="3.65397"
                           yFract="0.50451611"
                           z3="5.47391"
                           zFract="0.75580143"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34302"
                           xFract="0.737729"
                           y3="5.41408"
                           yFract="0.7475405"
                           z3="3.60056"
                           zFract="0.4971416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10541"
                           xFract="0.01455432"
                           y3="7.17745"
                           yFract="0.99101501"
                           z3="0.05613"
                           zFract="0.00775006"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01517"
                           xFract="0.00209457"
                           y3="1.84172"
                           yFract="0.25429256"
                           z3="1.8502"
                           zFract="0.25546343"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85093"
                           xFract="0.25556422"
                           y3="0.03624"
                           yFract="0.00500378"
                           z3="1.80198"
                           zFract="0.24880553"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80623"
                           xFract="0.24939234"
                           y3="1.79263"
                           yFract="0.24751454"
                           z3="0.0424"
                           zFract="0.00585431"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14344"
                           xFract="0.01980525"
                           y3="7.19928"
                           yFract="0.99402915"
                           z3="3.70258"
                           zFract="0.51122785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09795"
                           xFract="0.01352429"
                           y3="1.80526"
                           yFract="0.24925841"
                           z3="5.44279"
                           zFract="0.75150459"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83288"
                           xFract="0.253072"
                           y3="0.04578"
                           yFract="0.006321"
                           z3="5.56732"
                           zFract="0.76869887"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8469"
                           xFract="0.25500778"
                           y3="1.81752"
                           yFract="0.25095119"
                           z3="3.56962"
                           zFract="0.49286961"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2364"
                           xFract="0.99915444"
                           y3="3.57912"
                           yFract="0.49418131"
                           z3="7.22002"
                           zFract="0.9968928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05068"
                           xFract="0.00699756"
                           y3="5.34903"
                           yFract="0.73855882"
                           z3="1.82425"
                           zFract="0.25188042"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81809"
                           xFract="0.25102989"
                           y3="3.60434"
                           yFract="0.49766352"
                           z3="1.78244"
                           zFract="0.24610757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72533"
                           xFract="0.2382222"
                           y3="5.43478"
                           yFract="0.75039862"
                           z3="7.19065"
                           zFract="0.99283758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01445"
                           xFract="0.00199516"
                           y3="3.60365"
                           yFract="0.49756825"
                           z3="3.60167"
                           zFract="0.49729487"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02086"
                           xFract="0.00288021"
                           y3="5.38958"
                           yFract="0.7441577"
                           z3="5.37281"
                           zFract="0.74184221"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80337"
                           xFract="0.24899745"
                           y3="3.6914"
                           yFract="0.50968419"
                           z3="5.28454"
                           zFract="0.72965447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85105"
                           xFract="0.25558079"
                           y3="5.46771"
                           yFract="0.75494538"
                           z3="3.68719"
                           zFract="0.5091029"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60808"
                           xFract="0.49817992"
                           y3="0.02112"
                           yFract="0.00291611"
                           z3="7.18718"
                           zFract="0.99235847"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57554"
                           xFract="0.49368701"
                           y3="1.81209"
                           yFract="0.25020145"
                           z3="1.76443"
                           zFract="0.24362087"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44811"
                           xFract="0.75223914"
                           y3="7.15363"
                           yFract="0.9877261"
                           z3="1.9299"
                           zFract="0.26646788"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4211"
                           xFract="0.74850977"
                           y3="1.81246"
                           yFract="0.25025254"
                           z3="0.01457"
                           zFract="0.00201173"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56067"
                           xFract="0.49163386"
                           y3="7.2195"
                           yFract="0.996821"
                           z3="3.5981"
                           zFract="0.49680194"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57057"
                           xFract="0.49300078"
                           y3="1.76708"
                           yFract="0.24398676"
                           z3="5.44438"
                           zFract="0.75172412"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40937"
                           xFract="0.74689017"
                           y3="7.19189"
                           yFract="0.99300879"
                           z3="5.34388"
                           zFract="0.73784774"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4175"
                           xFract="0.74801271"
                           y3="1.87961"
                           yFract="0.25952417"
                           z3="3.62567"
                           zFract="0.50060863"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52398"
                           xFract="0.48656794"
                           y3="3.6694"
                           yFract="0.50664658"
                           z3="0.10806"
                           zFract="0.01492021"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58928"
                           xFract="0.49558414"
                           y3="5.47929"
                           yFract="0.75654427"
                           z3="1.76465"
                           zFract="0.24365125"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42673"
                           xFract="0.74928713"
                           y3="3.70636"
                           yFract="0.51174977"
                           z3="1.70456"
                           zFract="0.23535442"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42872"
                           xFract="0.74956189"
                           y3="5.42583"
                           yFract="0.74916286"
                           z3="0.02846"
                           zFract="0.00392957"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6365"
                           xFract="0.50210396"
                           y3="3.69775"
                           yFract="0.51056096"
                           z3="3.59524"
                           zFract="0.49640705"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61229"
                           xFract="0.49876121"
                           y3="5.38439"
                           yFract="0.7434411"
                           z3="5.45487"
                           zFract="0.75317251"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36788"
                           xFract="0.74116151"
                           y3="3.65534"
                           yFract="0.50470527"
                           z3="5.47807"
                           zFract="0.75637582"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33733"
                           xFract="0.73694336"
                           y3="5.41168"
                           yFract="0.74720912"
                           z3="3.59922"
                           zFract="0.49695659"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10825"
                           xFract="0.01494645"
                           y3="7.17376"
                           yFract="0.99050552"
                           z3="0.06132"
                           zFract="0.00846666"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01414"
                           xFract="0.00195236"
                           y3="1.84248"
                           yFract="0.2543975"
                           z3="1.85329"
                           zFract="0.25589007"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85311"
                           xFract="0.25586522"
                           y3="0.0371"
                           yFract="0.00512252"
                           z3="1.80165"
                           zFract="0.24875996"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80522"
                           xFract="0.24925288"
                           y3="1.79391"
                           yFract="0.24769127"
                           z3="0.04513"
                           zFract="0.00623125"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15355"
                           xFract="0.02120117"
                           y3="7.19693"
                           yFract="0.99370468"
                           z3="3.70792"
                           zFract="0.51196517"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10369"
                           xFract="0.01431683"
                           y3="1.80501"
                           yFract="0.24922389"
                           z3="5.44356"
                           zFract="0.7516109"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8347"
                           xFract="0.25332329"
                           y3="0.0480"
                           yFract="0.00662752"
                           z3="5.57514"
                           zFract="0.7697786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85071"
                           xFract="0.25553384"
                           y3="1.81853"
                           yFract="0.25109064"
                           z3="3.56653"
                           zFract="0.49244297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23673"
                           xFract="0.9992"
                           y3="3.57554"
                           yFract="0.49368701"
                           z3="7.21658"
                           zFract="0.99641782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05551"
                           xFract="0.00766446"
                           y3="5.34378"
                           yFract="0.73783394"
                           z3="1.82685"
                           zFract="0.25223941"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8176"
                           xFract="0.25096223"
                           y3="3.60453"
                           yFract="0.49768976"
                           z3="1.78217"
                           zFract="0.24607029"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7203"
                           xFract="0.23752769"
                           y3="5.43244"
                           yFract="0.75007553"
                           z3="7.18713"
                           zFract="0.99235156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01359"
                           xFract="0.00187642"
                           y3="3.60249"
                           yFract="0.49740809"
                           z3="3.59987"
                           zFract="0.49704633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01949"
                           xFract="0.00269105"
                           y3="5.38652"
                           yFract="0.7437352"
                           z3="5.36883"
                           zFract="0.74129268"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80401"
                           xFract="0.24908582"
                           y3="3.69367"
                           yFract="0.50999762"
                           z3="5.2757"
                           zFract="0.7284339"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85469"
                           xFract="0.25608338"
                           y3="5.47129"
                           yFract="0.75543968"
                           z3="3.68949"
                           zFract="0.50942047"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61024"
                           xFract="0.49847815"
                           y3="0.02135"
                           yFract="0.00294787"
                           z3="7.18463"
                           zFract="0.99200638"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5756"
                           xFract="0.49369529"
                           y3="1.81197"
                           yFract="0.25018488"
                           z3="1.76208"
                           zFract="0.2432964"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45134"
                           xFract="0.75268511"
                           y3="7.14898"
                           yFract="0.98708406"
                           z3="1.93855"
                           zFract="0.26766221"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42091"
                           xFract="0.74848354"
                           y3="1.81033"
                           yFract="0.24995844"
                           z3="0.0153"
                           zFract="0.00211252"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55613"
                           xFract="0.491007"
                           y3="7.21924"
                           yFract="0.9967851"
                           z3="3.5975"
                           zFract="0.4967191"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56761"
                           xFract="0.49259209"
                           y3="1.7668"
                           yFract="0.2439481"
                           z3="5.44455"
                           zFract="0.7517476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40909"
                           xFract="0.74685151"
                           y3="7.18875"
                           yFract="0.99257524"
                           z3="5.33753"
                           zFract="0.73697098"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41605"
                           xFract="0.7478125"
                           y3="1.88485"
                           yFract="0.26024767"
                           z3="3.62594"
                           zFract="0.50064591"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51604"
                           xFract="0.48547164"
                           y3="3.67257"
                           yFract="0.50708427"
                           z3="0.11272"
                           zFract="0.01556363"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58454"
                           xFract="0.49492967"
                           y3="5.48409"
                           yFract="0.75720702"
                           z3="1.76046"
                           zFract="0.24307272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42597"
                           xFract="0.74918219"
                           y3="3.71084"
                           yFract="0.51236834"
                           z3="1.69827"
                           zFract="0.23448593"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42957"
                           xFract="0.74967926"
                           y3="5.4284"
                           yFract="0.74951771"
                           z3="0.02874"
                           zFract="0.00396823"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63757"
                           xFract="0.5022517"
                           y3="3.70143"
                           yFract="0.51106907"
                           z3="3.5914"
                           zFract="0.49587685"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61144"
                           xFract="0.49864384"
                           y3="5.38203"
                           yFract="0.74311525"
                           z3="5.45869"
                           zFract="0.75369995"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36302"
                           xFract="0.74049047"
                           y3="3.65622"
                           yFract="0.50482677"
                           z3="5.48227"
                           zFract="0.75695572"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33238"
                           xFract="0.7362599"
                           y3="5.40906"
                           yFract="0.74684737"
                           z3="3.59808"
                           zFract="0.49679918"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10954"
                           xFract="0.01512456"
                           y3="7.17057"
                           yFract="0.99006507"
                           z3="0.06663"
                           zFract="0.00919983"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01255"
                           xFract="0.00173282"
                           y3="1.84275"
                           yFract="0.25443478"
                           z3="1.85629"
                           zFract="0.25630429"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85494"
                           xFract="0.25611789"
                           y3="0.03743"
                           yFract="0.00516809"
                           z3="1.80139"
                           zFract="0.24872406"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80405"
                           xFract="0.24909134"
                           y3="1.79585"
                           yFract="0.24795914"
                           z3="0.04768"
                           zFract="0.00658334"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16311"
                           xFract="0.02252115"
                           y3="7.19499"
                           yFract="0.99343682"
                           z3="3.71284"
                           zFract="0.51264449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10877"
                           xFract="0.01501825"
                           y3="1.80481"
                           yFract="0.24919627"
                           z3="5.44424"
                           zFract="0.75170479"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83646"
                           xFract="0.2535663"
                           y3="0.04975"
                           yFract="0.00686915"
                           z3="5.5820"
                           zFract="0.77072579"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85465"
                           xFract="0.25607785"
                           y3="1.81965"
                           yFract="0.25124528"
                           z3="3.56376"
                           zFract="0.4920605"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23725"
                           xFract="0.9992718"
                           y3="3.57199"
                           yFract="0.49319685"
                           z3="7.21279"
                           zFract="0.99589453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06043"
                           xFract="0.00834378"
                           y3="5.33903"
                           yFract="0.73717809"
                           z3="1.82978"
                           zFract="0.25264397"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81679"
                           xFract="0.25085039"
                           y3="3.60507"
                           yFract="0.49776432"
                           z3="1.78249"
                           zFract="0.24611448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71585"
                           xFract="0.23691326"
                           y3="5.4294"
                           yFract="0.74965578"
                           z3="7.18383"
                           zFract="0.99189592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01222"
                           xFract="0.00168726"
                           y3="3.6014"
                           yFract="0.49725759"
                           z3="3.59807"
                           zFract="0.4967978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01733"
                           xFract="0.00239281"
                           y3="5.38358"
                           yFract="0.74332926"
                           z3="5.36512"
                           zFract="0.74078042"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80495"
                           xFract="0.2492156"
                           y3="3.69498"
                           yFract="0.5101785"
                           z3="5.26779"
                           zFract="0.72734174"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85839"
                           xFract="0.25659425"
                           y3="5.47497"
                           yFract="0.75594779"
                           z3="3.69095"
                           zFract="0.50962206"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61324"
                           xFract="0.49889238"
                           y3="0.02122"
                           yFract="0.00292992"
                           z3="7.18266"
                           zFract="0.99173437"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57666"
                           xFract="0.49384165"
                           y3="1.81179"
                           yFract="0.25016003"
                           z3="1.76013"
                           zFract="0.24302715"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45505"
                           xFract="0.75319737"
                           y3="7.14508"
                           yFract="0.98654557"
                           z3="1.94683"
                           zFract="0.26880546"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42088"
                           xFract="0.7484794"
                           y3="1.80766"
                           yFract="0.24958978"
                           z3="0.0159"
                           zFract="0.00219537"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55185"
                           xFract="0.49041605"
                           y3="7.21943"
                           yFract="0.99681133"
                           z3="3.59727"
                           zFract="0.49668734"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56502"
                           xFract="0.49223448"
                           y3="1.76737"
                           yFract="0.24402681"
                           z3="5.44451"
                           zFract="0.75174207"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40919"
                           xFract="0.74686532"
                           y3="7.18594"
                           yFract="0.99218725"
                           z3="5.33142"
                           zFract="0.73612735"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41453"
                           xFract="0.74760263"
                           y3="1.88991"
                           yFract="0.26094632"
                           z3="3.6262"
                           zFract="0.50068181"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5083"
                           xFract="0.48440295"
                           y3="3.6755"
                           yFract="0.50748883"
                           z3="0.11619"
                           zFract="0.01604275"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57936"
                           xFract="0.49421445"
                           y3="5.48908"
                           yFract="0.757896"
                           z3="1.75621"
                           zFract="0.24248591"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42513"
                           xFract="0.74906621"
                           y3="3.71461"
                           yFract="0.51288888"
                           z3="1.69266"
                           zFract="0.23371134"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4307"
                           xFract="0.74983528"
                           y3="5.43176"
                           yFract="0.74998164"
                           z3="0.02847"
                           zFract="0.00393095"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63853"
                           xFract="0.50238425"
                           y3="3.70438"
                           yFract="0.51147639"
                           z3="3.58713"
                           zFract="0.49528728"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61057"
                           xFract="0.49852372"
                           y3="5.38012"
                           yFract="0.74285153"
                           z3="5.46295"
                           zFract="0.75428815"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3583"
                           xFract="0.73983876"
                           y3="3.65659"
                           yFract="0.50487786"
                           z3="5.48653"
                           zFract="0.75754392"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32822"
                           xFract="0.73568552"
                           y3="5.40619"
                           yFract="0.7464511"
                           z3="3.59715"
                           zFract="0.49667077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10919"
                           xFract="0.01507624"
                           y3="7.16793"
                           yFract="0.98970055"
                           z3="0.07208"
                           zFract="0.00995233"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01036"
                           xFract="0.00143044"
                           y3="1.84252"
                           yFract="0.25440302"
                           z3="1.85919"
                           zFract="0.25670471"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8564"
                           xFract="0.25631948"
                           y3="0.03724"
                           yFract="0.00514185"
                           z3="1.80117"
                           zFract="0.24869369"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80271"
                           xFract="0.24890632"
                           y3="1.79847"
                           yFract="0.24832089"
                           z3="0.05007"
                           zFract="0.00691334"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17212"
                           xFract="0.0237652"
                           y3="7.19349"
                           yFract="0.99322971"
                           z3="3.71734"
                           zFract="0.51326582"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11318"
                           xFract="0.01562715"
                           y3="1.80466"
                           yFract="0.24917556"
                           z3="5.44482"
                           zFract="0.75178487"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83814"
                           xFract="0.25379826"
                           y3="0.05099"
                           yFract="0.00704036"
                           z3="5.58786"
                           zFract="0.7715349"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85874"
                           xFract="0.25664257"
                           y3="1.82092"
                           yFract="0.25142064"
                           z3="3.56133"
                           zFract="0.49172498"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23795"
                           xFract="0.99936845"
                           y3="3.56847"
                           yFract="0.49271083"
                           z3="7.20864"
                           zFract="0.99532152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06542"
                           xFract="0.00903276"
                           y3="5.3348"
                           yFract="0.73659404"
                           z3="1.83304"
                           zFract="0.25309409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8156"
                           xFract="0.25068609"
                           y3="3.60598"
                           yFract="0.49788996"
                           z3="1.78347"
                           zFract="0.24624979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71198"
                           xFract="0.23637892"
                           y3="5.42563"
                           yFract="0.74913525"
                           z3="7.18072"
                           zFract="0.99146651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01028"
                           xFract="0.00141939"
                           y3="3.60037"
                           yFract="0.49711537"
                           z3="3.59627"
                           zFract="0.49654927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01433"
                           xFract="0.00197859"
                           y3="5.38075"
                           yFract="0.74293851"
                           z3="5.36168"
                           zFract="0.74030545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8062"
                           xFract="0.2493882"
                           y3="3.69527"
                           yFract="0.51021854"
                           z3="5.26084"
                           zFract="0.72638213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86217"
                           xFract="0.25711617"
                           y3="5.47874"
                           yFract="0.75646833"
                           z3="3.69155"
                           zFract="0.5097049"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61714"
                           xFract="0.49943086"
                           y3="0.02072"
                           yFract="0.00286088"
                           z3="7.1813"
                           zFract="0.99154659"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5788"
                           xFract="0.49413713"
                           y3="1.81154"
                           yFract="0.25012551"
                           z3="1.75857"
                           zFract="0.24281176"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45929"
                           xFract="0.7537828"
                           y3="7.14197"
                           yFract="0.98611617"
                           z3="1.95477"
                           zFract="0.26990176"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42104"
                           xFract="0.74850149"
                           y3="1.80442"
                           yFract="0.24914243"
                           z3="0.01635"
                           zFract="0.0022575"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54784"
                           xFract="0.48986237"
                           y3="7.2201"
                           yFract="0.99690384"
                           z3="3.59746"
                           zFract="0.49671358"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56283"
                           xFract="0.49193209"
                           y3="1.76886"
                           yFract="0.24423254"
                           z3="5.44423"
                           zFract="0.75170341"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4097"
                           xFract="0.74693574"
                           y3="7.18347"
                           yFract="0.99184621"
                           z3="5.32554"
                           zFract="0.73531548"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41292"
                           xFract="0.74738033"
                           y3="1.89481"
                           yFract="0.26162288"
                           z3="3.62646"
                           zFract="0.50071771"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50078"
                           xFract="0.48336464"
                           y3="3.67819"
                           yFract="0.50786024"
                           z3="0.11839"
                           zFract="0.01634651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57374"
                           xFract="0.49343848"
                           y3="5.49429"
                           yFract="0.75861537"
                           z3="1.75191"
                           zFract="0.24189219"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42418"
                           xFract="0.74893504"
                           y3="3.71765"
                           yFract="0.51330862"
                           z3="1.68774"
                           zFract="0.23303202"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43214"
                           xFract="0.7500341"
                           y3="5.43598"
                           yFract="0.75056431"
                           z3="0.02765"
                           zFract="0.00381773"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63939"
                           xFract="0.50250299"
                           y3="3.70658"
                           yFract="0.51178015"
                           z3="3.5824"
                           zFract="0.49463419"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60969"
                           xFract="0.49840221"
                           y3="5.37869"
                           yFract="0.74265408"
                           z3="5.46767"
                           zFract="0.75493985"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35371"
                           xFract="0.73920501"
                           y3="3.6564"
                           yFract="0.50485162"
                           z3="5.49088"
                           zFract="0.75814454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32486"
                           xFract="0.73522159"
                           y3="5.40303"
                           yFract="0.74601479"
                           z3="3.59646"
                           zFract="0.4965755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18s20;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10711"
                           xFract="0.01478904"
                           y3="7.16585"
                           yFract="0.98941336"
                           z3="0.07771"
                           zFract="0.01072968"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00753"
                           xFract="0.00103969"
                           y3="1.84174"
                           yFract="0.25429533"
                           z3="1.86201"
                           zFract="0.25709407"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85745"
                           xFract="0.25646446"
                           y3="0.03651"
                           yFract="0.00504106"
                           z3="1.80098"
                           zFract="0.24866745"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80119"
                           xFract="0.24869645"
                           y3="1.80179"
                           yFract="0.24877929"
                           z3="0.05231"
                           zFract="0.00722262"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18059"
                           xFract="0.02493468"
                           y3="7.19246"
                           yFract="0.99308749"
                           z3="3.72141"
                           zFract="0.51382778"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11688"
                           xFract="0.01613802"
                           y3="1.80455"
                           yFract="0.24916038"
                           z3="5.44528"
                           zFract="0.75184839"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83974"
                           xFract="0.25401918"
                           y3="0.0517"
                           yFract="0.0071384"
                           z3="5.59272"
                           zFract="0.77220593"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8630"
                           xFract="0.25723077"
                           y3="1.82235"
                           yFract="0.25161808"
                           z3="3.55922"
                           zFract="0.49143365"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23883"
                           xFract="0.99948996"
                           y3="3.56497"
                           yFract="0.49222757"
                           z3="7.20409"
                           zFract="0.99469329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07052"
                           xFract="0.00973694"
                           y3="5.3311"
                           yFract="0.73608317"
                           z3="1.83668"
                           zFract="0.25359667"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81402"
                           xFract="0.25046793"
                           y3="3.60725"
                           yFract="0.49806532"
                           z3="1.78518"
                           zFract="0.24648589"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70868"
                           xFract="0.23592328"
                           y3="5.42107"
                           yFract="0.74850563"
                           z3="7.17779"
                           zFract="0.99106196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00774"
                           xFract="0.00106869"
                           y3="3.5994"
                           yFract="0.49698144"
                           z3="3.5945"
                           zFract="0.49630488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01043"
                           xFract="0.00144011"
                           y3="5.37801"
                           yFract="0.74256019"
                           z3="5.35853"
                           zFract="0.73987052"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80779"
                           xFract="0.24960773"
                           y3="3.69448"
                           yFract="0.51010946"
                           z3="5.25486"
                           zFract="0.72555645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86606"
                           xFract="0.25765327"
                           y3="5.48258"
                           yFract="0.75699853"
                           z3="3.69124"
                           zFract="0.5096621"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62202"
                           xFract="0.50010466"
                           y3="0.01984"
                           yFract="0.00273938"
                           z3="7.18059"
                           zFract="0.99144856"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58208"
                           xFract="0.49459001"
                           y3="1.81121"
                           yFract="0.25007994"
                           z3="1.75742"
                           zFract="0.24265298"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46411"
                           xFract="0.75444831"
                           y3="7.13967"
                           yFract="0.9857986"
                           z3="1.96239"
                           zFract="0.27095388"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42141"
                           xFract="0.74855258"
                           y3="1.80055"
                           yFract="0.24860808"
                           z3="0.01665"
                           zFract="0.00229892"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54415"
                           xFract="0.48935288"
                           y3="7.2213"
                           yFract="0.99706953"
                           z3="3.59808"
                           zFract="0.49679918"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56106"
                           xFract="0.4916877"
                           y3="1.77133"
                           yFract="0.24457358"
                           z3="5.44371"
                           zFract="0.75163161"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41062"
                           xFract="0.74706276"
                           y3="7.18137"
                           yFract="0.99155626"
                           z3="5.31985"
                           zFract="0.73452984"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41119"
                           xFract="0.74714147"
                           y3="1.89955"
                           yFract="0.26227735"
                           z3="3.62673"
                           zFract="0.50075499"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49347"
                           xFract="0.48235532"
                           y3="3.68062"
                           yFract="0.50819576"
                           z3="0.11925"
                           zFract="0.01646525"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56764"
                           xFract="0.49259623"
                           y3="5.49973"
                           yFract="0.75936649"
                           z3="1.74751"
                           zFract="0.24128467"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42311"
                           xFract="0.7487873"
                           y3="3.71993"
                           yFract="0.51362343"
                           z3="1.68349"
                           zFract="0.23244521"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43394"
                           xFract="0.75028264"
                           y3="5.44112"
                           yFract="0.751274"
                           z3="0.02624"
                           zFract="0.00362305"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64012"
                           xFract="0.50260379"
                           y3="3.70798"
                           yFract="0.51197345"
                           z3="3.57715"
                           zFract="0.49390931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60878"
                           xFract="0.49827657"
                           y3="5.37776"
                           yFract="0.74252567"
                           z3="5.47289"
                           zFract="0.7556606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34923"
                           xFract="0.73858644"
                           y3="3.65561"
                           yFract="0.50474255"
                           z3="5.49536"
                           zFract="0.75876311"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32233"
                           xFract="0.73487226"
                           y3="5.39955"
                           yFract="0.74553429"
                           z3="3.59602"
                           zFract="0.49651475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10321"
                           xFract="0.01425056"
                           y3="7.16437"
                           yFract="0.98920901"
                           z3="0.08354"
                           zFract="0.01153465"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00401"
                           xFract="0.00055367"
                           y3="1.84038"
                           yFract="0.25410755"
                           z3="1.86474"
                           zFract="0.25747101"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85806"
                           xFract="0.25654868"
                           y3="0.03524"
                           yFract="0.00486571"
                           z3="1.80078"
                           zFract="0.24863984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79949"
                           xFract="0.24846172"
                           y3="1.80584"
                           yFract="0.24933849"
                           z3="0.05442"
                           zFract="0.00751396"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1885"
                           xFract="0.02602684"
                           y3="7.19198"
                           yFract="0.99302122"
                           z3="3.72503"
                           zFract="0.5143276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11984"
                           xFract="0.01654672"
                           y3="1.80446"
                           yFract="0.24914795"
                           z3="5.4456"
                           zFract="0.75189257"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84125"
                           xFract="0.25422767"
                           y3="0.05184"
                           yFract="0.00715773"
                           z3="5.59658"
                           zFract="0.7727389"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86744"
                           xFract="0.25784381"
                           y3="1.82395"
                           yFract="0.251839"
                           z3="3.55746"
                           zFract="0.49119064"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23989"
                           xFract="0.99963631"
                           y3="3.56149"
                           yFract="0.49174708"
                           z3="7.19914"
                           zFract="0.99400982"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07571"
                           xFract="0.01045354"
                           y3="5.32798"
                           yFract="0.73565238"
                           z3="1.84071"
                           zFract="0.25415311"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81199"
                           xFract="0.25018764"
                           y3="3.6089"
                           yFract="0.49829314"
                           z3="1.78767"
                           zFract="0.2468297"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70594"
                           xFract="0.23554496"
                           y3="5.41566"
                           yFract="0.74775865"
                           z3="7.17504"
                           zFract="0.99068225"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00455"
                           xFract="0.00062823"
                           y3="3.59847"
                           yFract="0.49685303"
                           z3="3.59275"
                           zFract="0.49606325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00558"
                           xFract="0.00077045"
                           y3="5.37533"
                           yFract="0.74219015"
                           z3="5.35565"
                           zFract="0.73947287"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80971"
                           xFract="0.24987283"
                           y3="3.69256"
                           yFract="0.50984436"
                           z3="5.24988"
                           zFract="0.72486884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87008"
                           xFract="0.25820833"
                           y3="5.48649"
                           yFract="0.75753839"
                           z3="3.6900"
                           zFract="0.50949089"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62794"
                           xFract="0.50092205"
                           y3="0.01858"
                           yFract="0.0025654"
                           z3="7.18057"
                           zFract="0.9914458"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5866"
                           xFract="0.4952141"
                           y3="1.8108"
                           yFract="0.25002333"
                           z3="1.75669"
                           zFract="0.24255218"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46959"
                           xFract="0.75520495"
                           y3="7.13823"
                           yFract="0.98559977"
                           z3="1.96974"
                           zFract="0.27196872"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42201"
                           xFract="0.74863542"
                           y3="1.7960"
                           yFract="0.24797985"
                           z3="0.01678"
                           zFract="0.00231687"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54081"
                           xFract="0.48889172"
                           y3="7.22306"
                           yFract="0.99731254"
                           z3="3.59919"
                           zFract="0.49695244"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55974"
                           xFract="0.49150545"
                           y3="1.77485"
                           yFract="0.2450596"
                           z3="5.44295"
                           zFract="0.75152668"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41199"
                           xFract="0.74725192"
                           y3="7.17966"
                           yFract="0.99132015"
                           z3="5.31433"
                           zFract="0.73376768"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40933"
                           xFract="0.74688465"
                           y3="1.90414"
                           yFract="0.26291111"
                           z3="3.62703"
                           zFract="0.50079641"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4864"
                           xFract="0.48137914"
                           y3="3.68277"
                           yFract="0.50849262"
                           z3="0.11868"
                           zFract="0.01638655"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56105"
                           xFract="0.49168632"
                           y3="5.50544"
                           yFract="0.76015489"
                           z3="1.7430"
                           zFract="0.24066196"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42191"
                           xFract="0.74862161"
                           y3="3.72142"
                           yFract="0.51382916"
                           z3="1.67992"
                           zFract="0.23195229"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43613"
                           xFract="0.75058502"
                           y3="5.44725"
                           yFract="0.75212039"
                           z3="0.02421"
                           zFract="0.00334276"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6407"
                           xFract="0.50268387"
                           y3="3.70855"
                           yFract="0.51205215"
                           z3="3.57132"
                           zFract="0.49310434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60786"
                           xFract="0.49814954"
                           y3="5.37737"
                           yFract="0.74247182"
                           z3="5.47863"
                           zFract="0.75645314"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34483"
                           xFract="0.73797891"
                           y3="3.65417"
                           yFract="0.50454372"
                           z3="5.5000"
                           zFract="0.75940377"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32066"
                           xFract="0.73464168"
                           y3="5.3957"
                           yFract="0.74500271"
                           z3="3.59584"
                           zFract="0.4964899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6;;s1s5;s2s4s8s10;;s2s6s8s10s11;s5s12s13;s6s8s12s13s14;s5s10s11s13s14s15;s7;s3s4s8s11;;s18;s16s19;s7s8s15s17;s21;s18s22;s4s11s18;s11s16s19s21s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s24s26s27;s12s15s16s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09736"
                           xFract="0.01344283"
                           y3="7.16351"
                           yFract="0.98909027"
                           z3="0.08959"
                           zFract="0.01237"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.24228"
                           xFract="0.99996631"
                           y3="1.83838"
                           yFract="0.2538314"
                           z3="1.86739"
                           zFract="0.25783691"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8582"
                           xFract="0.25656801"
                           y3="0.03343"
                           yFract="0.00461579"
                           z3="1.80055"
                           zFract="0.24860808"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79759"
                           xFract="0.24819938"
                           y3="1.81064"
                           yFract="0.25000124"
                           z3="0.05641"
                           zFract="0.00778872"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19585"
                           xFract="0.02704168"
                           y3="7.19208"
                           yFract="0.99303502"
                           z3="3.72819"
                           zFract="0.51476391"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.12203"
                           xFract="0.0168491"
                           y3="1.80439"
                           yFract="0.24913828"
                           z3="5.44575"
                           zFract="0.75191328"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84267"
                           xFract="0.25442373"
                           y3="0.05136"
                           yFract="0.00709145"
                           z3="5.59942"
                           zFract="0.77313102"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87208"
                           xFract="0.25848447"
                           y3="1.82576"
                           yFract="0.25208891"
                           z3="3.55602"
                           zFract="0.49099181"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24111"
                           xFract="0.99980476"
                           y3="3.55803"
                           yFract="0.49126934"
                           z3="7.19373"
                           zFract="0.99326285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08101"
                           xFract="0.01118533"
                           y3="5.32548"
                           yFract="0.73530719"
                           z3="1.84517"
                           zFract="0.25476892"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8095"
                           xFract="0.24984384"
                           y3="3.61093"
                           yFract="0.49857343"
                           z3="1.79103"
                           zFract="0.24729362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70373"
                           xFract="0.23523981"
                           y3="5.40937"
                           yFract="0.74689017"
                           z3="7.17243"
                           zFract="0.99032188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00066"
                           xFract="0.00009113"
                           y3="3.59757"
                           yFract="0.49672876"
                           z3="3.59106"
                           zFract="0.49582991"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24222"
                           xFract="0.99995803"
                           y3="5.37269"
                           yFract="0.74182564"
                           z3="5.35306"
                           zFract="0.73911526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8120"
                           xFract="0.25018902"
                           y3="3.68944"
                           yFract="0.50941357"
                           z3="5.2459"
                           zFract="0.72431931"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87427"
                           xFract="0.25878685"
                           y3="5.49043"
                           yFract="0.7580824"
                           z3="3.68779"
                           zFract="0.50918575"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63498"
                           xFract="0.50189409"
                           y3="0.01696"
                           yFract="0.00234173"
                           z3="7.18126"
                           zFract="0.99154107"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59246"
                           xFract="0.49602321"
                           y3="1.81029"
                           yFract="0.24995292"
                           z3="1.75637"
                           zFract="0.242508"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47577"
                           xFract="0.75605825"
                           y3="7.13771"
                           yFract="0.98552797"
                           z3="1.97683"
                           zFract="0.27294766"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42288"
                           xFract="0.74875554"
                           y3="1.79069"
                           yFract="0.24724668"
                           z3="0.01673"
                           zFract="0.00230997"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53789"
                           xFract="0.48848854"
                           y3="7.22545"
                           yFract="0.99764253"
                           z3="3.60083"
                           zFract="0.49717888"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55889"
                           xFract="0.49138809"
                           y3="1.77947"
                           yFract="0.24569749"
                           z3="5.44196"
                           zFract="0.75138999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41385"
                           xFract="0.74750874"
                           y3="7.17839"
                           yFract="0.9911448"
                           z3="5.30895"
                           zFract="0.73302484"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4073"
                           xFract="0.74660436"
                           y3="1.90857"
                           yFract="0.26352277"
                           z3="3.62737"
                           zFract="0.50084335"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47958"
                           xFract="0.48043748"
                           y3="3.68462"
                           yFract="0.50874806"
                           z3="0.1166"
                           zFract="0.01609936"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55397"
                           xFract="0.49070876"
                           y3="5.51144"
                           yFract="0.76098333"
                           z3="1.73836"
                           zFract="0.2400213"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42055"
                           xFract="0.74843383"
                           y3="3.72211"
                           yFract="0.51392443"
                           z3="1.6770"
                           zFract="0.23154911"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43876"
                           xFract="0.75094815"
                           y3="5.45446"
                           yFract="0.7531159"
                           z3="0.02156"
                           zFract="0.00297686"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64113"
                           xFract="0.50274324"
                           y3="3.70825"
                           yFract="0.51201073"
                           z3="3.56485"
                           zFract="0.492211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6069"
                           xFract="0.49801699"
                           y3="5.37755"
                           yFract="0.74249668"
                           z3="5.48492"
                           zFract="0.75732162"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3405"
                           xFract="0.73738106"
                           y3="3.65203"
                           yFract="0.50424824"
                           z3="5.50483"
                           zFract="0.76007066"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31989"
                           xFract="0.73453536"
                           y3="5.39144"
                           yFract="0.74441452"
                           z3="3.59595"
                           zFract="0.49650509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6;;s1s5;s4s8s10;;s6s8s10s11;s9;s6s8s12s13;s5s10s11s13s15;s7;s3s4s8s11;;s2s18;s16s19;s7s8s15s17;s14s21;s2s18s22;s4s11s18;s11s16s19s21s25;s2s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s24s26s27;s12s15s16s21s23s29;s9s14s22s24s29s30;s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08947"
                           xFract="0.01235343"
                           y3="7.16331"
                           yFract="0.98906265"
                           z3="0.09589"
                           zFract="0.01323986"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23723"
                           xFract="0.99926904"
                           y3="1.8357"
                           yFract="0.25346136"
                           z3="1.86996"
                           zFract="0.25819176"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85779"
                           xFract="0.2565114"
                           y3="0.0311"
                           yFract="0.00429408"
                           z3="1.80023"
                           zFract="0.2485639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7955"
                           xFract="0.24791081"
                           y3="1.81621"
                           yFract="0.25077031"
                           z3="0.05831"
                           zFract="0.00805106"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20261"
                           xFract="0.02797505"
                           y3="7.19285"
                           yFract="0.99314134"
                           z3="3.73086"
                           zFract="0.51513257"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.12337"
                           xFract="0.01703412"
                           y3="1.80432"
                           yFract="0.24912862"
                           z3="5.44569"
                           zFract="0.751905"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84401"
                           xFract="0.25460875"
                           y3="0.05023"
                           yFract="0.00693543"
                           z3="5.60126"
                           zFract="0.77338508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87692"
                           xFract="0.25915275"
                           y3="1.82779"
                           yFract="0.2523692"
                           z3="3.55491"
                           zFract="0.49083855"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24248"
                           xFract="0.99999392"
                           y3="3.5546"
                           yFract="0.49079575"
                           z3="7.18786"
                           zFract="0.99245236"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08641"
                           xFract="0.01193092"
                           y3="5.32365"
                           yFract="0.73505452"
                           z3="1.85009"
                           zFract="0.25544824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80651"
                           xFract="0.249431"
                           y3="3.61332"
                           yFract="0.49890342"
                           z3="1.79532"
                           zFract="0.24788596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70203"
                           xFract="0.23500509"
                           y3="5.40216"
                           yFract="0.74589466"
                           z3="7.16997"
                           zFract="0.98998222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23852"
                           xFract="0.99944715"
                           y3="3.59669"
                           yFract="0.49660726"
                           z3="3.58945"
                           zFract="0.49560761"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23526"
                           xFract="0.99899703"
                           y3="5.37007"
                           yFract="0.74146389"
                           z3="5.35076"
                           zFract="0.73879769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81467"
                           xFract="0.25055768"
                           y3="3.68507"
                           yFract="0.50881019"
                           z3="5.24297"
                           zFract="0.72391476"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87864"
                           xFract="0.25939023"
                           y3="5.49436"
                           yFract="0.75862503"
                           z3="3.68458"
                           zFract="0.50874253"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64323"
                           xFract="0.5030332"
                           y3="0.01498"
                           yFract="0.00206834"
                           z3="7.18269"
                           zFract="0.99173852"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59975"
                           xFract="0.49702976"
                           y3="1.80968"
                           yFract="0.24986869"
                           z3="1.75647"
                           zFract="0.24252181"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48275"
                           xFract="0.757022"
                           y3="7.13814"
                           yFract="0.98558734"
                           z3="1.98373"
                           zFract="0.27390037"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42406"
                           xFract="0.74891847"
                           y3="1.78456"
                           yFract="0.24640029"
                           z3="0.01647"
                           zFract="0.00227407"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53546"
                           xFract="0.48815303"
                           y3="7.22852"
                           yFract="0.99806642"
                           z3="3.60305"
                           zFract="0.49748541"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55855"
                           xFract="0.49134114"
                           y3="1.78529"
                           yFract="0.24650108"
                           z3="5.44074"
                           zFract="0.75122154"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41623"
                           xFract="0.74783736"
                           y3="7.1776"
                           yFract="0.99103572"
                           z3="5.30367"
                           zFract="0.73229581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40509"
                           xFract="0.74629922"
                           y3="1.91286"
                           yFract="0.26411511"
                           z3="3.62776"
                           zFract="0.5008972"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47303"
                           xFract="0.4795331"
                           y3="3.68613"
                           yFract="0.50895655"
                           z3="0.11292"
                           zFract="0.01559125"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54638"
                           xFract="0.48966079"
                           y3="5.51775"
                           yFract="0.76185457"
                           z3="1.73356"
                           zFract="0.23935854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41901"
                           xFract="0.7482212"
                           y3="3.72197"
                           yFract="0.5139051"
                           z3="1.67471"
                           zFract="0.23123292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44187"
                           xFract="0.75137756"
                           y3="5.4628"
                           yFract="0.75426743"
                           z3="0.01826"
                           zFract="0.00252122"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64137"
                           xFract="0.50277638"
                           y3="3.70704"
                           yFract="0.51184366"
                           z3="3.55766"
                           zFract="0.49121825"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60591"
                           xFract="0.4978803"
                           y3="5.37834"
                           yFract="0.74260575"
                           z3="5.49179"
                           zFract="0.75827018"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33621"
                           xFract="0.73678872"
                           y3="3.64912"
                           yFract="0.50384645"
                           z3="5.50989"
                           zFract="0.76076931"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32005"
                           xFract="0.73455746"
                           y3="5.3867"
                           yFract="0.74376005"
                           z3="3.59636"
                           zFract="0.4965617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6;;s1s5;s4s8s10;;s2;s9s13;s6s8s12;s5s10s11s15;s7;s3s4s8s11;;s2s18;s16s19;s7s8s15s17;s14s21;s2s13s18s22;s4s11s18;s11s16s19s21s25;s2s13s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s24s26s27;s12s15s16s21s23s29;s9s14s22s24s29s30;s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07941"
                           xFract="0.01096441"
                           y3="7.16382"
                           yFract="0.98913307"
                           z3="0.10245"
                           zFract="0.01414562"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23134"
                           xFract="0.99845579"
                           y3="1.83228"
                           yFract="0.25298915"
                           z3="1.87245"
                           zFract="0.25853556"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8568"
                           xFract="0.25637471"
                           y3="0.02827"
                           yFract="0.00390334"
                           z3="1.79979"
                           zFract="0.24850315"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7932"
                           xFract="0.24759324"
                           y3="1.82256"
                           yFract="0.25164708"
                           z3="0.06012"
                           zFract="0.00830097"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20875"
                           xFract="0.02882282"
                           y3="7.19436"
                           yFract="0.99334983"
                           z3="3.73302"
                           zFract="0.51543081"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.12381"
                           xFract="0.01709487"
                           y3="1.80422"
                           yFract="0.24911481"
                           z3="5.4454"
                           zFract="0.75186496"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84525"
                           xFract="0.25477996"
                           y3="0.04839"
                           yFract="0.00668137"
                           z3="5.60209"
                           zFract="0.77349968"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88197"
                           xFract="0.25985002"
                           y3="1.83005"
                           yFract="0.25268125"
                           z3="3.55413"
                           zFract="0.49073086"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00147"
                           xFract="0.00020297"
                           y3="3.5512"
                           yFract="0.4903263"
                           z3="7.1815"
                           zFract="0.99157421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09188"
                           xFract="0.01268619"
                           y3="5.32255"
                           yFract="0.73490264"
                           z3="1.85549"
                           zFract="0.25619384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80299"
                           xFract="0.24894498"
                           y3="3.61609"
                           yFract="0.49928588"
                           z3="1.80064"
                           zFract="0.24862051"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70079"
                           xFract="0.23483388"
                           y3="5.39399"
                           yFract="0.7447666"
                           z3="7.16762"
                           zFract="0.98965775"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23304"
                           xFract="0.99869051"
                           y3="3.59583"
                           yFract="0.49648852"
                           z3="3.58795"
                           zFract="0.4954005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22714"
                           xFract="0.99787588"
                           y3="5.36745"
                           yFract="0.74110214"
                           z3="5.34876"
                           zFract="0.73852154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81774"
                           xFract="0.25098156"
                           y3="3.67937"
                           yFract="0.50802317"
                           z3="5.24112"
                           zFract="0.72365932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88324"
                           xFract="0.26002537"
                           y3="5.49823"
                           yFract="0.75915938"
                           z3="3.68036"
                           zFract="0.50815986"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65275"
                           xFract="0.50434766"
                           y3="0.01268"
                           yFract="0.00175077"
                           z3="7.18491"
                           zFract="0.99204504"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60859"
                           xFract="0.49825033"
                           y3="1.80895"
                           yFract="0.2497679"
                           z3="1.75699"
                           zFract="0.2425936"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49059"
                           xFract="0.7581045"
                           y3="7.13959"
                           yFract="0.98578755"
                           z3="1.99045"
                           zFract="0.27482822"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42558"
                           xFract="0.74912834"
                           y3="1.77752"
                           yFract="0.24542825"
                           z3="0.01598"
                           zFract="0.00220641"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53358"
                           xFract="0.48789345"
                           y3="7.23233"
                           yFract="0.99859248"
                           z3="3.60591"
                           zFract="0.4978803"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55874"
                           xFract="0.49136737"
                           y3="1.79239"
                           yFract="0.2474814"
                           z3="5.43931"
                           zFract="0.75102409"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41917"
                           xFract="0.74824329"
                           y3="7.17735"
                           yFract="0.9910012"
                           z3="5.29846"
                           zFract="0.73157645"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40267"
                           xFract="0.74596508"
                           y3="1.91698"
                           yFract="0.26468397"
                           z3="3.62823"
                           zFract="0.5009621"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.46678"
                           xFract="0.47867014"
                           y3="3.68726"
                           yFract="0.50911257"
                           z3="0.10753"
                           zFract="0.01484703"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53831"
                           xFract="0.48854653"
                           y3="5.52438"
                           yFract="0.76277"
                           z3="1.72858"
                           zFract="0.23867094"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41727"
                           xFract="0.74798095"
                           y3="3.72096"
                           yFract="0.51376564"
                           z3="1.67304"
                           zFract="0.23100234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44554"
                           xFract="0.75188429"
                           y3="5.47237"
                           yFract="0.7555888"
                           z3="0.0143"
                           zFract="0.00197445"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64141"
                           xFract="0.5027819"
                           y3="3.70487"
                           yFract="0.51154404"
                           z3="3.54969"
                           zFract="0.49011781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60488"
                           xFract="0.49773808"
                           y3="5.3798"
                           yFract="0.74280734"
                           z3="5.49924"
                           zFract="0.75929883"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33195"
                           xFract="0.73620053"
                           y3="3.64538"
                           yFract="0.50333005"
                           z3="5.51524"
                           zFract="0.761508"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32121"
                           xFract="0.73471762"
                           y3="5.38143"
                           yFract="0.7430324"
                           z3="3.5971"
                           zFract="0.49666387"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6;s6;s1s5;s4s8s10;s9;s2;s13;s6s8s9s12;s5s10s11s15;s7;s3s4s8s11;;s2s18;s16s19;s7s8s15s17;s14s21;s2s13s18s22;s4s11s18;s11s16s19s21s25;s2s13s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s14s22s24s29s30;s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06709"
                           xFract="0.00926335"
                           y3="7.16507"
                           yFract="0.98930566"
                           z3="0.10928"
                           zFract="0.01508866"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22454"
                           xFract="0.99751689"
                           y3="1.82806"
                           yFract="0.25240648"
                           z3="1.87487"
                           zFract="0.2588697"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85514"
                           xFract="0.25614551"
                           y3="0.02496"
                           yFract="0.00344631"
                           z3="1.79915"
                           zFract="0.24841478"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79071"
                           xFract="0.24724944"
                           y3="1.8297"
                           yFract="0.25263292"
                           z3="0.06187"
                           zFract="0.0085426"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21424"
                           xFract="0.02958085"
                           y3="7.19668"
                           yFract="0.99367016"
                           z3="3.73464"
                           zFract="0.51565449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.12328"
                           xFract="0.01702169"
                           y3="1.80407"
                           yFract="0.2490941"
                           z3="5.44482"
                           zFract="0.75178487"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84642"
                           xFract="0.25494151"
                           y3="0.04581"
                           yFract="0.00632514"
                           z3="5.60194"
                           zFract="0.77347897"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88724"
                           xFract="0.26057767"
                           y3="1.83257"
                           yFract="0.25302919"
                           z3="3.55367"
                           zFract="0.49066734"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00309"
                           xFract="0.00042665"
                           y3="3.54784"
                           yFract="0.48986237"
                           z3="7.17463"
                           zFract="0.99062564"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09739"
                           xFract="0.01344697"
                           y3="5.32226"
                           yFract="0.7348626"
                           z3="1.86142"
                           zFract="0.25701261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79892"
                           xFract="0.24838302"
                           y3="3.61922"
                           yFract="0.49971805"
                           z3="1.80706"
                           zFract="0.24950694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69995"
                           xFract="0.2347179"
                           y3="5.38484"
                           yFract="0.74350323"
                           z3="7.16538"
                           zFract="0.98934846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22667"
                           xFract="0.99781098"
                           y3="3.59497"
                           yFract="0.49636977"
                           z3="3.58662"
                           zFract="0.49521686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21783"
                           xFract="0.99659042"
                           y3="5.36481"
                           yFract="0.74073762"
                           z3="5.34705"
                           zFract="0.73828544"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82121"
                           xFract="0.25146068"
                           y3="3.67231"
                           yFract="0.50704837"
                           z3="5.24037"
                           zFract="0.72355577"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88808"
                           xFract="0.26069365"
                           y3="5.50197"
                           yFract="0.75967577"
                           z3="3.6751"
                           zFract="0.5074336"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66362"
                           xFract="0.50584851"
                           y3="0.01008"
                           yFract="0.00139178"
                           z3="7.18795"
                           zFract="0.99246478"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61908"
                           xFract="0.49969872"
                           y3="1.80808"
                           yFract="0.24964777"
                           z3="1.75793"
                           zFract="0.24272339"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49935"
                           xFract="0.75931402"
                           y3="7.14211"
                           yFract="0.9861355"
                           z3="1.99706"
                           zFract="0.27574089"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4275"
                           xFract="0.74939344"
                           y3="1.76949"
                           yFract="0.24431952"
                           z3="0.01522"
                           zFract="0.00210148"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53236"
                           xFract="0.487725"
                           y3="7.23696"
                           yFract="0.99923176"
                           z3="3.60947"
                           zFract="0.49837184"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55952"
                           xFract="0.49147507"
                           y3="1.80083"
                           yFract="0.24864674"
                           z3="5.43768"
                           zFract="0.75079903"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42273"
                           xFract="0.74873483"
                           y3="7.17773"
                           yFract="0.99105367"
                           z3="5.2933"
                           zFract="0.73086399"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40001"
                           xFract="0.74559781"
                           y3="1.92093"
                           yFract="0.26522936"
                           z3="3.62881"
                           zFract="0.50104218"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.46088"
                           xFract="0.47785551"
                           y3="3.68795"
                           yFract="0.50920784"
                           z3="0.10034"
                           zFract="0.01385429"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.52976"
                           xFract="0.48736601"
                           y3="5.53132"
                           yFract="0.76372823"
                           z3="1.72338"
                           zFract="0.23795296"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41531"
                           xFract="0.74771033"
                           y3="3.71907"
                           yFract="0.51350468"
                           z3="1.67194"
                           zFract="0.23085046"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44981"
                           xFract="0.75247386"
                           y3="5.4832"
                           yFract="0.75708413"
                           z3="0.00968"
                           zFract="0.00133655"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64123"
                           xFract="0.50275705"
                           y3="3.70171"
                           yFract="0.51110773"
                           z3="3.54088"
                           zFract="0.48890138"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60383"
                           xFract="0.4975931"
                           y3="5.38197"
                           yFract="0.74310696"
                           z3="5.50728"
                           zFract="0.76040894"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3277"
                           xFract="0.73561372"
                           y3="3.64074"
                           yFract="0.50268939"
                           z3="5.52092"
                           zFract="0.76229226"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32339"
                           xFract="0.73501862"
                           y3="5.37558"
                           yFract="0.74222467"
                           z3="3.59818"
                           zFract="0.49681299"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6;s6;s1s5;s4s8s10;s9;s2;s13;s6s8s9s12;s5s10s11s15;s7;s3s4s8s11;;s2s18;s16s19;s7s8s15s17;s14s21;s2s13s18s22;s4s11s18;s11s16s19s21s25;s2s13s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s14s22s24s29s30;s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05241"
                           xFract="0.00723643"
                           y3="7.16715"
                           yFract="0.98959285"
                           z3="0.11634"
                           zFract="0.01606346"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2168"
                           xFract="0.9964482"
                           y3="1.82301"
                           yFract="0.25170921"
                           z3="1.8772"
                           zFract="0.25919141"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85274"
                           xFract="0.25581413"
                           y3="0.02123"
                           yFract="0.0029313"
                           z3="1.79825"
                           zFract="0.24829051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78803"
                           xFract="0.2468794"
                           y3="1.83761"
                           yFract="0.25372508"
                           z3="0.06357"
                           zFract="0.00877733"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2190"
                           xFract="0.03023808"
                           y3="7.1999"
                           yFract="0.99411476"
                           z3="3.73568"
                           zFract="0.51579808"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.12168"
                           xFract="0.01680077"
                           y3="1.80383"
                           yFract="0.24906096"
                           z3="5.44391"
                           zFract="0.75165923"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84751"
                           xFract="0.25509201"
                           y3="0.04243"
                           yFract="0.00585845"
                           z3="5.60081"
                           zFract="0.77332295"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8927"
                           xFract="0.26133155"
                           y3="1.83536"
                           yFract="0.25341442"
                           z3="3.55352"
                           zFract="0.49064663"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00477"
                           xFract="0.00065861"
                           y3="3.54457"
                           yFract="0.48941087"
                           z3="7.16726"
                           zFract="0.98960804"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1029"
                           xFract="0.01420775"
                           y3="5.32288"
                           yFract="0.7349482"
                           z3="1.86789"
                           zFract="0.25790595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7943"
                           xFract="0.24774512"
                           y3="3.62268"
                           yFract="0.50019579"
                           z3="1.81463"
                           zFract="0.25055216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69942"
                           xFract="0.23464472"
                           y3="5.3747"
                           yFract="0.74210317"
                           z3="7.16323"
                           zFract="0.98905161"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21935"
                           xFract="0.99680029"
                           y3="3.59411"
                           yFract="0.49625103"
                           z3="3.5855"
                           zFract="0.49506222"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20728"
                           xFract="0.99513374"
                           y3="5.36214"
                           yFract="0.74036897"
                           z3="5.34566"
                           zFract="0.73809352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82509"
                           xFract="0.2519964"
                           y3="3.66384"
                           yFract="0.50587889"
                           z3="5.24077"
                           zFract="0.723611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89318"
                           xFract="0.26139782"
                           y3="5.50548"
                           yFract="0.76016041"
                           z3="3.6688"
                           zFract="0.50656373"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67589"
                           xFract="0.50754267"
                           y3="0.00724"
                           yFract="0.00099965"
                           z3="7.19183"
                           zFract="0.99300051"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63133"
                           xFract="0.50139012"
                           y3="1.80706"
                           yFract="0.24950694"
                           z3="1.7593"
                           zFract="0.24291255"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50909"
                           xFract="0.76065885"
                           y3="7.14575"
                           yFract="0.98663808"
                           z3="2.00357"
                           zFract="0.27663975"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42988"
                           xFract="0.74972206"
                           y3="1.76039"
                           yFract="0.24306305"
                           z3="0.01417"
                           zFract="0.0019565"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53191"
                           xFract="0.48766286"
                           y3="7.24246"
                           yFract="0.99999116"
                           z3="3.61379"
                           zFract="0.49896832"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56091"
                           xFract="0.49166699"
                           y3="1.81067"
                           yFract="0.25000538"
                           z3="5.43589"
                           zFract="0.75055188"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42695"
                           xFract="0.7493175"
                           y3="7.1788"
                           yFract="0.99120141"
                           z3="5.28815"
                           zFract="0.73015291"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39709"
                           xFract="0.74519463"
                           y3="1.92466"
                           yFract="0.26574437"
                           z3="3.62953"
                           zFract="0.50114159"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45537"
                           xFract="0.47709473"
                           y3="3.68813"
                           yFract="0.50923269"
                           z3="0.09128"
                           zFract="0.01260334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.52081"
                           xFract="0.48613025"
                           y3="5.53854"
                           yFract="0.76472512"
                           z3="1.71797"
                           zFract="0.23720598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41312"
                           xFract="0.74740795"
                           y3="3.71629"
                           yFract="0.51312084"
                           z3="1.67137"
                           zFract="0.23077176"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45475"
                           xFract="0.75315594"
                           y3="5.49533"
                           yFract="0.75875896"
                           z3="0.00439"
                           zFract="0.00060614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64079"
                           xFract="0.5026963"
                           y3="3.69751"
                           yFract="0.51052782"
                           z3="3.53115"
                           zFract="0.48755793"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60274"
                           xFract="0.4974426"
                           y3="5.38492"
                           yFract="0.74351428"
                           z3="5.51588"
                           zFract="0.76159637"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32344"
                           xFract="0.73502552"
                           y3="3.63513"
                           yFract="0.5019148"
                           z3="5.52695"
                           zFract="0.76312484"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32663"
                           xFract="0.73546598"
                           y3="5.3691"
                           yFract="0.74132996"
                           z3="3.59963"
                           zFract="0.4970132"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6;s6;s1s5;s4s8s10;s9;s2;s13;s6s8s9s12;s5s10s11s15;s7;s3s4s8s11;;s2s18;s16s19;s7s8s15s17;s14s21;s2s13s18s22;s4s11s18;s11s16s19s21s25;s2s13s18s20s24s25s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s29;s14s22s24s29s30;s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03534"
                           xFract="0.00487951"
                           y3="7.17009"
                           yFract="0.98999879"
                           z3="0.12363"
                           zFract="0.01707002"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20809"
                           xFract="0.99524558"
                           y3="1.81708"
                           yFract="0.25089044"
                           z3="1.87944"
                           zFract="0.25950069"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84953"
                           xFract="0.25537092"
                           y3="0.01716"
                           yFract="0.00236934"
                           z3="1.79701"
                           zFract="0.2481193"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78518"
                           xFract="0.24648589"
                           y3="1.84625"
                           yFract="0.25491804"
                           z3="0.06525"
                           zFract="0.00900929"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2230"
                           xFract="0.03079037"
                           y3="7.20409"
                           yFract="0.99469329"
                           z3="3.73609"
                           zFract="0.51585469"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11893"
                           xFract="0.01642107"
                           y3="1.80345"
                           yFract="0.24900849"
                           z3="5.44262"
                           zFract="0.75148111"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84853"
                           xFract="0.25523284"
                           y3="0.03823"
                           yFract="0.00527855"
                           z3="5.59875"
                           zFract="0.77303852"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89833"
                           xFract="0.2621089"
                           y3="1.83841"
                           yFract="0.25383554"
                           z3="3.55367"
                           zFract="0.49066734"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00648"
                           xFract="0.00089472"
                           y3="3.54142"
                           yFract="0.48897594"
                           z3="7.1594"
                           zFract="0.98852279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10833"
                           xFract="0.01495749"
                           y3="5.3245"
                           yFract="0.73517188"
                           z3="1.8749"
                           zFract="0.25887384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78912"
                           xFract="0.2470299"
                           y3="3.62644"
                           yFract="0.50071494"
                           z3="1.82341"
                           zFract="0.25176444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69913"
                           xFract="0.23460468"
                           y3="5.36361"
                           yFract="0.74057193"
                           z3="7.16117"
                           zFract="0.98876718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21105"
                           xFract="0.99565428"
                           y3="3.59322"
                           yFract="0.49612815"
                           z3="3.58464"
                           zFract="0.49494348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19547"
                           xFract="0.99350309"
                           y3="5.35943"
                           yFract="0.73999479"
                           z3="5.34459"
                           zFract="0.73794578"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82937"
                           xFract="0.25258736"
                           y3="3.65394"
                           yFract="0.50451196"
                           z3="5.24236"
                           zFract="0.72383053"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89856"
                           xFract="0.26214066"
                           y3="5.50868"
                           yFract="0.76060224"
                           z3="3.6615"
                           zFract="0.5055558"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68958"
                           xFract="0.5094329"
                           y3="0.00423"
                           yFract="0.00058405"
                           z3="7.19657"
                           zFract="0.99365497"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64542"
                           xFract="0.50333558"
                           y3="1.80585"
                           yFract="0.24933987"
                           z3="1.76107"
                           zFract="0.24315694"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51984"
                           xFract="0.76214314"
                           y3="7.15056"
                           yFract="0.98730222"
                           z3="2.01005"
                           zFract="0.27753446"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43277"
                           xFract="0.75012109"
                           y3="1.75018"
                           yFract="0.24165332"
                           z3="0.01277"
                           zFract="0.0017632"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53233"
                           xFract="0.48772086"
                           y3="0.00636"
                           yFract="0.00087815"
                           z3="3.61891"
                           zFract="0.49967525"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56295"
                           xFract="0.49194866"
                           y3="1.82194"
                           yFract="0.25156147"
                           z3="5.43397"
                           zFract="0.75028678"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43187"
                           xFract="0.74999682"
                           y3="7.18066"
                           yFract="0.99145823"
                           z3="5.2830"
                           zFract="0.72944184"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39388"
                           xFract="0.74475142"
                           y3="1.92814"
                           yFract="0.26622487"
                           z3="3.63042"
                           zFract="0.50126448"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45034"
                           xFract="0.47640022"
                           y3="3.68773"
                           yFract="0.50917746"
                           z3="0.0803"
                           zFract="0.01108729"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.51153"
                           xFract="0.48484893"
                           y3="5.54599"
                           yFract="0.76575376"
                           z3="1.71234"
                           zFract="0.23642863"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41067"
                           xFract="0.74706967"
                           y3="3.71261"
                           yFract="0.51261273"
                           z3="1.67127"
                           zFract="0.23075795"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46041"
                           xFract="0.75393744"
                           y3="5.50875"
                           yFract="0.76061191"
                           z3="7.24098"
                           zFract="0.99978681"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64009"
                           xFract="0.50259965"
                           y3="3.69226"
                           yFract="0.50980294"
                           z3="3.52046"
                           zFract="0.48608192"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60163"
                           xFract="0.49728934"
                           y3="5.38869"
                           yFract="0.74403481"
                           z3="5.52499"
                           zFract="0.76285422"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31916"
                           xFract="0.73443457"
                           y3="3.62851"
                           yFract="0.50100076"
                           z3="5.53339"
                           zFract="0.76401404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33098"
                           xFract="0.7360666"
                           y3="5.36195"
                           yFract="0.74034273"
                           z3="3.60145"
                           zFract="0.49726449"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6;s6;s1s5;s4s8s10;s9;s2;s13;s6s8s9s12;s5s10s11s15;s7;s3s4s8s11;;s2s18;s3s7s8s18;s7s8s15s17s21;s14;s2s13s18s21s22;s4s11s18;s11s16s19s25;s2s13s18s20s24s25s26;s14s23;s8s11s15s16s18s22s24s26s27;s12s15s16s23s28s29;s14s22s24s28s29s30;s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01589"
                           xFract="0.00219399"
                           y3="7.17395"
                           yFract="0.99053175"
                           z3="0.13107"
                           zFract="0.01809728"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19841"
                           xFract="0.99390903"
                           y3="1.81028"
                           yFract="0.24995154"
                           z3="1.88159"
                           zFract="0.25979755"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84544"
                           xFract="0.2548062"
                           y3="0.01285"
                           yFract="0.00177424"
                           z3="1.79536"
                           zFract="0.24789148"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78218"
                           xFract="0.24607167"
                           y3="1.85554"
                           yFract="0.25620074"
                           z3="0.06691"
                           zFract="0.00923849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22615"
                           xFract="0.0312253"
                           y3="7.20931"
                           yFract="0.99541403"
                           z3="3.73585"
                           zFract="0.51582156"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11494"
                           xFract="0.01587016"
                           y3="1.80289"
                           yFract="0.24893117"
                           z3="5.4409"
                           zFract="0.75124363"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84948"
                           xFract="0.25536401"
                           y3="0.03318"
                           yFract="0.00458128"
                           z3="5.59581"
                           zFract="0.77263258"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90406"
                           xFract="0.26290006"
                           y3="1.8417"
                           yFract="0.2542898"
                           z3="3.55409"
                           zFract="0.49072533"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00814"
                           xFract="0.00112392"
                           y3="3.53844"
                           yFract="0.48856448"
                           z3="7.15112"
                           zFract="0.98737954"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11359"
                           xFract="0.01568376"
                           y3="5.32722"
                           yFract="0.73554744"
                           z3="1.88246"
                           zFract="0.25991768"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7834"
                           xFract="0.24624012"
                           y3="3.63043"
                           yFract="0.50126586"
                           z3="1.83341"
                           zFract="0.25314517"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69896"
                           xFract="0.2345812"
                           y3="5.35163"
                           yFract="0.73891781"
                           z3="7.15919"
                           zFract="0.98849379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20173"
                           xFract="0.99436743"
                           y3="3.59228"
                           yFract="0.49599836"
                           z3="3.58414"
                           zFract="0.49487444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18243"
                           xFract="0.99170262"
                           y3="5.35666"
                           yFract="0.73961232"
                           z3="5.34385"
                           zFract="0.7378436"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83403"
                           xFract="0.25323078"
                           y3="3.64263"
                           yFract="0.50295035"
                           z3="5.24516"
                           zFract="0.72421714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90423"
                           xFract="0.26292353"
                           y3="5.51145"
                           yFract="0.76098471"
                           z3="3.65325"
                           zFract="0.50441669"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70465"
                           xFract="0.51151367"
                           y3="0.00113"
                           yFract="0.00015602"
                           z3="7.20216"
                           zFract="0.9944268"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66138"
                           xFract="0.50553923"
                           y3="1.80442"
                           yFract="0.24914243"
                           z3="1.76323"
                           zFract="0.24345518"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53157"
                           xFract="0.76376274"
                           y3="7.15653"
                           yFract="0.98812652"
                           z3="2.01652"
                           zFract="0.2784278"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43625"
                           xFract="0.75060159"
                           y3="1.73884"
                           yFract="0.24008757"
                           z3="0.01098"
                           zFract="0.00151605"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53374"
                           xFract="0.48791554"
                           y3="0.01375"
                           yFract="0.00189851"
                           z3="3.62488"
                           zFract="0.50049955"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56567"
                           xFract="0.49232422"
                           y3="1.83464"
                           yFract="0.253315"
                           z3="5.43198"
                           zFract="0.75001201"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43752"
                           xFract="0.75077694"
                           y3="7.18341"
                           yFract="0.99183793"
                           z3="5.27783"
                           zFract="0.728728"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39038"
                           xFract="0.74426816"
                           y3="1.93131"
                           yFract="0.26666256"
                           z3="3.63152"
                           zFract="0.50141636"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44588"
                           xFract="0.47578441"
                           y3="3.68664"
                           yFract="0.50902696"
                           z3="0.06741"
                           zFract="0.00930753"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.50206"
                           xFract="0.48354137"
                           y3="5.55358"
                           yFract="0.76680174"
                           z3="1.7065"
                           zFract="0.23562228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40798"
                           xFract="0.74669825"
                           y3="3.70804"
                           yFract="0.51198173"
                           z3="1.67158"
                           zFract="0.23080075"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4668"
                           xFract="0.75481973"
                           y3="5.52339"
                           yFract="0.7626333"
                           z3="7.23446"
                           zFract="0.99888658"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6391"
                           xFract="0.50246295"
                           y3="3.68595"
                           yFract="0.50893169"
                           z3="3.50882"
                           zFract="0.48447475"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60052"
                           xFract="0.49713608"
                           y3="5.39333"
                           yFract="0.74467548"
                           z3="5.53451"
                           zFract="0.76416868"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31489"
                           xFract="0.733845"
                           y3="3.62085"
                           yFract="0.49994311"
                           z3="5.54023"
                           zFract="0.76495846"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33642"
                           xFract="0.73681772"
                           y3="5.35411"
                           yFract="0.73926024"
                           z3="3.60364"
                           zFract="0.49756687"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6;s6;s1s5;s4s8s10;s9;s2;s13;s6s8s9s12;s5s10s11s15;s7;s3s4s8s11;;s2s18;s3s7s8s18;s7s8s15s17s21;s14;s2s13s18s21s22;s4s11s18;s11s16s19s25;s2s13s18s20s24s25s26;s14s23;s8s11s15s16s18s22s24s26s27;s12s15s16s23s28s29;s14s22s24s28s29s30;s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23672"
                           xFract="0.99919862"
                           y3="7.17878"
                           yFract="0.99119865"
                           z3="0.13855"
                           zFract="0.01913007"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18783"
                           xFract="0.99244821"
                           y3="1.80266"
                           yFract="0.24889942"
                           z3="1.88362"
                           zFract="0.26007784"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84041"
                           xFract="0.25411169"
                           y3="0.00844"
                           yFract="0.00116534"
                           z3="1.79321"
                           zFract="0.24759462"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77908"
                           xFract="0.24564365"
                           y3="1.86536"
                           yFract="0.25755662"
                           z3="0.06858"
                           zFract="0.00946907"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22839"
                           xFract="0.03153459"
                           y3="7.2156"
                           yFract="0.99628251"
                           z3="3.73491"
                           zFract="0.51569177"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10966"
                           xFract="0.01514113"
                           y3="1.80209"
                           yFract="0.24882071"
                           z3="5.4387"
                           zFract="0.75093987"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85037"
                           xFract="0.2554869"
                           y3="0.02729"
                           yFract="0.00376802"
                           z3="5.59205"
                           zFract="0.77211342"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90982"
                           xFract="0.26369536"
                           y3="1.84519"
                           yFract="0.25477168"
                           z3="3.55476"
                           zFract="0.49081784"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00967"
                           xFract="0.00133517"
                           y3="3.53568"
                           yFract="0.4881834"
                           z3="7.14248"
                           zFract="0.98618658"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11853"
                           xFract="0.01636584"
                           y3="5.33115"
                           yFract="0.73609007"
                           z3="1.8905"
                           zFract="0.26102779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7772"
                           xFract="0.24538407"
                           y3="3.63459"
                           yFract="0.50184024"
                           z3="1.84458"
                           zFract="0.25468745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6988"
                           xFract="0.23455911"
                           y3="5.33889"
                           yFract="0.73715876"
                           z3="7.15729"
                           zFract="0.98823145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19143"
                           xFract="0.99294528"
                           y3="3.59129"
                           yFract="0.49586166"
                           z3="3.58405"
                           zFract="0.49486201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16825"
                           xFract="0.98974474"
                           y3="5.35383"
                           yFract="0.73922158"
                           z3="5.34346"
                           zFract="0.73778975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8390"
                           xFract="0.253917"
                           y3="3.62999"
                           yFract="0.5012051"
                           z3="5.24918"
                           zFract="0.72477219"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91016"
                           xFract="0.26374231"
                           y3="5.51368"
                           yFract="0.76129261"
                           z3="3.64414"
                           zFract="0.50315884"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.72102"
                           xFract="0.51377393"
                           y3="7.24059"
                           yFract="0.99973297"
                           z3="7.20857"
                           zFract="0.99531186"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67917"
                           xFract="0.50799556"
                           y3="1.80276"
                           yFract="0.24891322"
                           z3="1.76574"
                           zFract="0.24380175"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5442"
                           xFract="0.76550661"
                           y3="7.16365"
                           yFract="0.9891096"
                           z3="2.02302"
                           zFract="0.27932527"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44034"
                           xFract="0.75116631"
                           y3="1.7264"
                           yFract="0.23836994"
                           z3="0.00877"
                           zFract="0.0012109"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53626"
                           xFract="0.48826348"
                           y3="0.0221"
                           yFract="0.00305142"
                           z3="3.63169"
                           zFract="0.50143983"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5691"
                           xFract="0.49279781"
                           y3="1.84866"
                           yFract="0.25525079"
                           z3="5.42998"
                           zFract="0.74973587"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4439"
                           xFract="0.75165785"
                           y3="7.18712"
                           yFract="0.99235018"
                           z3="5.27264"
                           zFract="0.72801139"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3866"
                           xFract="0.74374624"
                           y3="1.9341"
                           yFract="0.26704779"
                           z3="3.63289"
                           zFract="0.50160552"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44211"
                           xFract="0.47526387"
                           y3="3.68479"
                           yFract="0.50877153"
                           z3="0.05268"
                           zFract="0.00727371"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49256"
                           xFract="0.48222968"
                           y3="5.5612"
                           yFract="0.76785386"
                           z3="1.70049"
                           zFract="0.23479246"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40506"
                           xFract="0.74629508"
                           y3="3.70262"
                           yFract="0.51123338"
                           z3="1.67221"
                           zFract="0.23088774"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47394"
                           xFract="0.75580557"
                           y3="5.53909"
                           yFract="0.76480106"
                           z3="7.22743"
                           zFract="0.99791592"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63782"
                           xFract="0.50228622"
                           y3="3.67864"
                           yFract="0.50792238"
                           z3="3.49625"
                           zFract="0.48273917"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59943"
                           xFract="0.49698558"
                           y3="5.39889"
                           yFract="0.74544316"
                           z3="5.5443"
                           zFract="0.76552042"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31065"
                           xFract="0.73325957"
                           y3="3.61217"
                           yFract="0.49874464"
                           z3="5.54746"
                           zFract="0.76595673"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34293"
                           xFract="0.73771658"
                           y3="5.3456"
                           yFract="0.73808523"
                           z3="3.6062"
                           zFract="0.49792034"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6;s6;s5;s4s8s10;s9;s2;s13;s6s8s9s12;s5s10s11s15;;s3s4s8s11;s1;s2s18;s3s7s8s18;s7s8s15s21;s14s17;s2s13s18s21s22;s4s11s18;s11s16s19s25;s2s13s18s20s24s25s26;s14s17s23;s8s11s15s16s18s22s24s26s27;s12s15s16s17s23s28s29;s14s22s24s28s29s30;s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21307"
                           xFract="0.99593319"
                           y3="7.18461"
                           yFract="0.99200362"
                           z3="0.14593"
                           zFract="0.02014905"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17645"
                           xFract="0.99087694"
                           y3="1.79431"
                           yFract="0.2477465"
                           z3="1.88551"
                           zFract="0.2603388"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83441"
                           xFract="0.25328325"
                           y3="0.0041"
                           yFract="0.0005661"
                           z3="1.79048"
                           zFract="0.24721768"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77592"
                           xFract="0.24520733"
                           y3="1.87553"
                           yFract="0.25896083"
                           z3="0.07028"
                           zFract="0.0097038"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22966"
                           xFract="0.03170994"
                           y3="7.22293"
                           yFract="0.99729459"
                           z3="3.73325"
                           zFract="0.51546257"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10305"
                           xFract="0.01422847"
                           y3="1.80101"
                           yFract="0.2486716"
                           z3="5.4360"
                           zFract="0.75056707"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85119"
                           xFract="0.25560012"
                           y3="0.02059"
                           yFract="0.00284293"
                           z3="5.5876"
                           zFract="0.771499"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91549"
                           xFract="0.26447824"
                           y3="1.84882"
                           yFract="0.25527289"
                           z3="3.55564"
                           zFract="0.49093935"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01097"
                           xFract="0.00151467"
                           y3="3.53322"
                           yFract="0.48784374"
                           z3="7.13363"
                           zFract="0.98496463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12302"
                           xFract="0.01698579"
                           y3="5.33633"
                           yFract="0.73680529"
                           z3="1.89894"
                           zFract="0.26219312"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77056"
                           xFract="0.24446726"
                           y3="3.63881"
                           yFract="0.50242291"
                           z3="1.8568"
                           zFract="0.25637471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6985"
                           xFract="0.23451769"
                           y3="5.32556"
                           yFract="0.73531824"
                           z3="7.15549"
                           zFract="0.98798292"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18022"
                           xFract="0.99139747"
                           y3="3.59022"
                           yFract="0.49571393"
                           z3="3.58445"
                           zFract="0.49491724"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1531"
                           xFract="0.98765292"
                           y3="5.35097"
                           yFract="0.73882669"
                           z3="5.34342"
                           zFract="0.73778423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84419"
                           xFract="0.25463361"
                           y3="3.61618"
                           yFract="0.49929831"
                           z3="5.25439"
                           zFract="0.72549156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91631"
                           xFract="0.26459146"
                           y3="5.51528"
                           yFract="0.76151353"
                           z3="3.63436"
                           zFract="0.50180849"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.73847"
                           xFract="0.51618331"
                           y3="7.23772"
                           yFract="0.9993367"
                           z3="7.21574"
                           zFract="0.99630184"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69867"
                           xFract="0.51068799"
                           y3="1.80082"
                           yFract="0.24864536"
                           z3="1.76854"
                           zFract="0.24418835"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55759"
                           xFract="0.76735541"
                           y3="7.17182"
                           yFract="0.99023766"
                           z3="2.02958"
                           zFract="0.28023104"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44509"
                           xFract="0.75182215"
                           y3="1.71299"
                           yFract="0.23651837"
                           z3="0.00609"
                           zFract="0.00084087"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53996"
                           xFract="0.48877436"
                           y3="0.03134"
                           yFract="0.00432722"
                           z3="3.63933"
                           zFract="0.50249471"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57322"
                           xFract="0.49336668"
                           y3="1.86383"
                           yFract="0.25734537"
                           z3="5.42804"
                           zFract="0.749468"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45099"
                           xFract="0.75263679"
                           y3="7.19186"
                           yFract="0.99300465"
                           z3="5.26745"
                           zFract="0.72729479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38257"
                           xFract="0.74318981"
                           y3="1.93644"
                           yFract="0.26737088"
                           z3="3.63456"
                           zFract="0.5018361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43916"
                           xFract="0.47485656"
                           y3="3.6821"
                           yFract="0.50840011"
                           z3="0.03628"
                           zFract="0.0050093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.48325"
                           xFract="0.48094421"
                           y3="5.56866"
                           yFract="0.76888389"
                           z3="1.69438"
                           zFract="0.23394883"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40195"
                           xFract="0.74586567"
                           y3="3.69643"
                           yFract="0.5103787"
                           z3="1.67304"
                           zFract="0.23100234"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48178"
                           xFract="0.75688807"
                           y3="5.55558"
                           yFract="0.76707789"
                           z3="7.22001"
                           zFract="0.99689142"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63626"
                           xFract="0.50207083"
                           y3="3.67043"
                           yFract="0.50678879"
                           z3="3.48284"
                           zFract="0.4808876"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5984"
                           xFract="0.49684337"
                           y3="5.40537"
                           yFract="0.74633788"
                           z3="5.55418"
                           zFract="0.76688458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30649"
                           xFract="0.73268518"
                           y3="3.60255"
                           yFract="0.49741637"
                           z3="5.55506"
                           zFract="0.76700609"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35042"
                           xFract="0.73875074"
                           y3="5.33648"
                           yFract="0.736826"
                           z3="3.60909"
                           zFract="0.49831937"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6;s6;s5;s4s8s10;s9;s2;s13;s6s8s9s12;s5s10s11s15;;s3s4s8s11;s1;s2s18;s3s7s8s18;s7s8s15s21;s14s17;s2s13s18s21s22;s4s11s18;s11s16s19s25;s2s13s18s20s24s25s26;s14s17s23;s8s11s15s16s18s22s24s26s27;s12s15s16s17s23s28;s14s22s24s28s29s30;s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18793"
                           xFract="0.99246202"
                           y3="7.19144"
                           yFract="0.99294666"
                           z3="0.15305"
                           zFract="0.02113214"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16449"
                           xFract="0.98922558"
                           y3="1.78543"
                           yFract="0.24652041"
                           z3="1.88726"
                           zFract="0.26058043"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82745"
                           xFract="0.25232226"
                           y3="0.00002"
                           yFract="0.00000276"
                           z3="1.78712"
                           zFract="0.24675376"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77276"
                           xFract="0.24477102"
                           y3="1.88584"
                           yFract="0.26038436"
                           z3="0.07202"
                           zFract="0.00994405"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22993"
                           xFract="0.03174722"
                           y3="7.23126"
                           yFract="0.99844474"
                           z3="3.73088"
                           zFract="0.51513533"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09515"
                           xFract="0.01313769"
                           y3="1.79959"
                           yFract="0.24847553"
                           z3="5.43278"
                           zFract="0.75012247"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85195"
                           xFract="0.25570506"
                           y3="0.01319"
                           yFract="0.00182119"
                           z3="5.58257"
                           zFract="0.77080449"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92093"
                           xFract="0.26522936"
                           y3="1.85249"
                           yFract="0.25577961"
                           z3="3.55665"
                           zFract="0.4910788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01195"
                           xFract="0.00164998"
                           y3="3.53115"
                           yFract="0.48755793"
                           z3="7.12474"
                           zFract="0.98373716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12686"
                           xFract="0.01751599"
                           y3="5.34279"
                           yFract="0.73769724"
                           z3="1.90767"
                           zFract="0.26339851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7636"
                           xFract="0.24350627"
                           y3="3.64296"
                           yFract="0.50299592"
                           z3="1.86988"
                           zFract="0.25818071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69793"
                           xFract="0.23443899"
                           y3="5.3119"
                           yFract="0.73343216"
                           z3="7.15381"
                           zFract="0.98775096"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16824"
                           xFract="0.98974335"
                           y3="3.58904"
                           yFract="0.495551"
                           z3="3.58542"
                           zFract="0.49505117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13725"
                           xFract="0.98546446"
                           y3="5.34807"
                           yFract="0.73842627"
                           z3="5.34372"
                           zFract="0.73782565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84947"
                           xFract="0.25536263"
                           y3="3.60144"
                           yFract="0.49726311"
                           z3="5.26069"
                           zFract="0.72636142"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92263"
                           xFract="0.26546408"
                           y3="5.51613"
                           yFract="0.76163089"
                           z3="3.62412"
                           zFract="0.50039461"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.75672"
                           xFract="0.51870315"
                           y3="7.23519"
                           yFract="0.99898737"
                           z3="7.22354"
                           zFract="0.99737881"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71961"
                           xFract="0.51357924"
                           y3="1.79857"
                           yFract="0.2483347"
                           z3="1.77154"
                           zFract="0.24460257"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57148"
                           xFract="0.76927325"
                           y3="7.18088"
                           yFract="0.9914886"
                           z3="2.03623"
                           zFract="0.28114922"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45047"
                           xFract="0.75256499"
                           y3="1.69883"
                           yFract="0.23456325"
                           z3="0.00293"
                           zFract="0.00040456"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54489"
                           xFract="0.48945506"
                           y3="0.04138"
                           yFract="0.00571348"
                           z3="3.6477"
                           zFract="0.50365038"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5780"
                           xFract="0.49402667"
                           y3="1.87986"
                           yFract="0.25955868"
                           z3="5.42624"
                           zFract="0.74921947"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45871"
                           xFract="0.75370271"
                           y3="7.19766"
                           yFract="0.99380547"
                           z3="5.2623"
                           zFract="0.72658372"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37835"
                           xFract="0.74260714"
                           y3="1.93823"
                           yFract="0.26761803"
                           z3="3.63659"
                           zFract="0.50211639"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43715"
                           xFract="0.47457903"
                           y3="3.67851"
                           yFract="0.50790443"
                           z3="0.01852"
                           zFract="0.00255712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.4744"
                           xFract="0.47972226"
                           y3="5.57575"
                           yFract="0.76986283"
                           z3="1.68825"
                           zFract="0.23310244"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39871"
                           xFract="0.74541831"
                           y3="3.6896"
                           yFract="0.50943566"
                           z3="1.67396"
                           zFract="0.23112937"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49022"
                           xFract="0.75805341"
                           y3="5.57249"
                           yFract="0.76941271"
                           z3="7.21235"
                           zFract="0.99583377"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63444"
                           xFract="0.50181953"
                           y3="3.66147"
                           yFract="0.50555166"
                           z3="3.46876"
                           zFract="0.47894353"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59747"
                           xFract="0.49671496"
                           y3="5.41275"
                           yFract="0.74735686"
                           z3="5.56391"
                           zFract="0.76822804"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30252"
                           xFract="0.73213703"
                           y3="3.59213"
                           yFract="0.49597765"
                           z3="5.56293"
                           zFract="0.76809273"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35874"
                           xFract="0.73989952"
                           y3="5.32686"
                           yFract="0.73549774"
                           z3="3.61225"
                           zFract="0.49875568"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6;s6;s5;s4s8s10;s9;s2;s13;s6s8s9s12;s5s10s11s15;;s3s4s8;s1;s2s18;s3s7s8s18;s7s8s15s21;s14s17;s2s13s18s21s22;s4s11s18;s11s16s19s25;s2s13s18s20s24s25;s14s17s23;s8s11s15s16s18s22s24s26s27;s12s15s16s17s23s28;s14s22s24s28s29s30;s13s14s19s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16191"
                           xFract="0.98886935"
                           y3="7.19922"
                           yFract="0.99402087"
                           z3="0.15969"
                           zFract="0.02204894"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15222"
                           xFract="0.98753142"
                           y3="1.77627"
                           yFract="0.24525566"
                           z3="1.88881"
                           zFract="0.26079444"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8196"
                           xFract="0.25123838"
                           y3="7.23895"
                           yFract="0.99950653"
                           z3="1.78311"
                           zFract="0.24620008"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76967"
                           xFract="0.24434437"
                           y3="1.89601"
                           yFract="0.26178857"
                           z3="0.07381"
                           zFract="0.0101912"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22921"
                           xFract="0.03164781"
                           y3="7.24044"
                           yFract="0.99971226"
                           z3="3.72784"
                           zFract="0.51471559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08604"
                           xFract="0.01187984"
                           y3="1.79782"
                           yFract="0.24823114"
                           z3="5.42905"
                           zFract="0.74960746"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85261"
                           xFract="0.25579618"
                           y3="0.0052"
                           yFract="0.00071798"
                           z3="5.57713"
                           zFract="0.77005337"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92598"
                           xFract="0.26592663"
                           y3="1.85608"
                           yFract="0.2562753"
                           z3="3.55774"
                           zFract="0.4912293"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01249"
                           xFract="0.00172454"
                           y3="3.52952"
                           yFract="0.48733287"
                           z3="7.11602"
                           zFract="0.98253316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12988"
                           xFract="0.01793297"
                           y3="5.35051"
                           yFract="0.73876317"
                           z3="1.91653"
                           zFract="0.26462184"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75642"
                           xFract="0.2425149"
                           y3="3.64691"
                           yFract="0.50354131"
                           z3="1.88355"
                           zFract="0.26006818"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69696"
                           xFract="0.23430506"
                           y3="5.2982"
                           yFract="0.73154055"
                           z3="7.15227"
                           zFract="0.98753832"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15571"
                           xFract="0.98801329"
                           y3="3.58773"
                           yFract="0.49537012"
                           z3="3.58698"
                           zFract="0.49526657"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12104"
                           xFract="0.98322629"
                           y3="5.3452"
                           yFract="0.73803"
                           z3="5.34436"
                           zFract="0.73791402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85467"
                           xFract="0.25608061"
                           y3="3.58608"
                           yFract="0.4951423"
                           z3="5.26796"
                           zFract="0.72736521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92903"
                           xFract="0.26634775"
                           y3="5.51619"
                           yFract="0.76163917"
                           z3="3.61372"
                           zFract="0.49895865"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.77535"
                           xFract="0.52127546"
                           y3="7.23317"
                           yFract="0.99870846"
                           z3="7.23184"
                           zFract="0.99852482"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74163"
                           xFract="0.51661962"
                           y3="1.79599"
                           yFract="0.24797847"
                           z3="1.77461"
                           zFract="0.24502646"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58551"
                           xFract="0.77121042"
                           y3="7.19058"
                           yFract="0.99282791"
                           z3="2.04299"
                           zFract="0.2820826"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45645"
                           xFract="0.75339067"
                           y3="1.68425"
                           yFract="0.23255014"
                           z3="7.24179"
                           zFract="0.99989865"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55102"
                           xFract="0.49030145"
                           y3="0.05203"
                           yFract="0.00718396"
                           z3="3.65669"
                           zFract="0.50489166"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58335"
                           xFract="0.49476536"
                           y3="1.89634"
                           yFract="0.26183413"
                           z3="5.42467"
                           zFract="0.7490027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46697"
                           xFract="0.7548432"
                           y3="7.2045"
                           yFract="0.9947499"
                           z3="5.25723"
                           zFract="0.72588368"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37401"
                           xFract="0.7420079"
                           y3="1.93942"
                           yFract="0.26778234"
                           z3="3.63901"
                           zFract="0.50245053"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43622"
                           xFract="0.47445062"
                           y3="3.67401"
                           yFract="0.5072831"
                           z3="7.24232"
                           zFract="0.99997183"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.46629"
                           xFract="0.47860249"
                           y3="5.58224"
                           yFract="0.77075892"
                           z3="1.68219"
                           zFract="0.23226571"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39543"
                           xFract="0.74496543"
                           y3="3.68229"
                           yFract="0.50842634"
                           z3="1.67482"
                           zFract="0.23124811"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49908"
                           xFract="0.75927674"
                           y3="5.58932"
                           yFract="0.77173648"
                           z3="7.20465"
                           zFract="0.99477061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63241"
                           xFract="0.50153924"
                           y3="3.65198"
                           yFract="0.50424134"
                           z3="3.45425"
                           zFract="0.47694008"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59671"
                           xFract="0.49661002"
                           y3="5.42095"
                           yFract="0.74848906"
                           z3="5.57322"
                           zFract="0.7695135"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29883"
                           xFract="0.73162754"
                           y3="3.58113"
                           yFract="0.49445884"
                           z3="5.57098"
                           zFract="0.76920422"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36767"
                           xFract="0.74113251"
                           y3="5.31689"
                           yFract="0.73412114"
                           z3="3.6156"
                           zFract="0.49921823"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s6;s6;s6;s3s5;s4s8s10;s9;s2;s13;s6s8s9s12;s3s5s10s11s15;;s4s8;s1;;s7s8s18;s7s8s15s20s21;s14s17;s2s13s18s21s22;s12s15s22;s3s11s16s19;s2s13s18s24;s14s17s23;s8s11s15s16s18s22s24s26s27;s12s15s16s17s23s25s28;s14s20s22s24s25s28s30;s13s14s19s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1358"
                           xFract="0.98526425"
                           y3="7.20786"
                           yFract="0.99521382"
                           z3="0.16564"
                           zFract="0.02287048"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1400"
                           xFract="0.98584416"
                           y3="1.76717"
                           yFract="0.24399919"
                           z3="1.89017"
                           zFract="0.26098222"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81098"
                           xFract="0.25004819"
                           y3="7.23605"
                           yFract="0.99910611"
                           z3="1.77842"
                           zFract="0.24555252"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76673"
                           xFract="0.24393844"
                           y3="1.90574"
                           yFract="0.26313202"
                           z3="0.07565"
                           zFract="0.01044525"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22754"
                           xFract="0.03141722"
                           y3="0.00776"
                           yFract="0.00107145"
                           z3="3.7242"
                           zFract="0.514213"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07589"
                           xFract="0.01047839"
                           y3="1.79568"
                           yFract="0.24793566"
                           z3="5.42487"
                           zFract="0.74903031"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85317"
                           xFract="0.2558735"
                           y3="7.23933"
                           yFract="0.99955899"
                           z3="5.57146"
                           zFract="0.76927049"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93049"
                           xFract="0.26654934"
                           y3="1.85945"
                           yFract="0.25674061"
                           z3="3.55884"
                           zFract="0.49138118"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01249"
                           xFract="0.00172454"
                           y3="3.52841"
                           yFract="0.48717961"
                           z3="7.1077"
                           zFract="0.98138439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13191"
                           xFract="0.01821326"
                           y3="5.35936"
                           yFract="0.73998512"
                           z3="1.92531"
                           zFract="0.26583412"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74914"
                           xFract="0.24150973"
                           y3="3.65051"
                           yFract="0.50403837"
                           z3="1.89747"
                           zFract="0.26199016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69548"
                           xFract="0.23410071"
                           y3="5.28481"
                           yFract="0.72969175"
                           z3="7.15091"
                           zFract="0.98735054"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1429"
                           xFract="0.98624457"
                           y3="3.58627"
                           yFract="0.49516854"
                           z3="3.58915"
                           zFract="0.49556619"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.10489"
                           xFract="0.9809964"
                           y3="5.34241"
                           yFract="0.73764478"
                           z3="5.34531"
                           zFract="0.73804519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85958"
                           xFract="0.25675856"
                           y3="3.5705"
                           yFract="0.49299112"
                           z3="5.2760"
                           zFract="0.72847532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93542"
                           xFract="0.26723004"
                           y3="5.51544"
                           yFract="0.76153562"
                           z3="3.6035"
                           zFract="0.49754754"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.79389"
                           xFract="0.52383534"
                           y3="7.23182"
                           yFract="0.99852206"
                           z3="7.24043"
                           zFract="0.99971087"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76426"
                           xFract="0.51974422"
                           y3="1.79304"
                           yFract="0.24757115"
                           z3="1.77764"
                           zFract="0.24544482"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59928"
                           xFract="0.77311169"
                           y3="7.20061"
                           yFract="0.99421279"
                           z3="2.04985"
                           zFract="0.28302978"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46291"
                           xFract="0.75428262"
                           y3="1.66965"
                           yFract="0.23053427"
                           z3="7.23765"
                           zFract="0.99932703"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55827"
                           xFract="0.49130248"
                           y3="0.06306"
                           yFract="0.00870691"
                           z3="3.66611"
                           zFract="0.50619232"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58918"
                           xFract="0.49557033"
                           y3="1.91281"
                           yFract="0.2641082"
                           z3="5.4234"
                           zFract="0.74882734"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4756"
                           xFract="0.75603477"
                           y3="7.21231"
                           yFract="0.99582825"
                           z3="5.25229"
                           zFract="0.7252016"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36968"
                           xFract="0.74141004"
                           y3="1.93994"
                           yFract="0.26785413"
                           z3="3.64183"
                           zFract="0.50283989"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43645"
                           xFract="0.47448238"
                           y3="3.66862"
                           yFract="0.50653888"
                           z3="7.22314"
                           zFract="0.99732358"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.45919"
                           xFract="0.47762217"
                           y3="5.58789"
                           yFract="0.77153904"
                           z3="1.67634"
                           zFract="0.23145798"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39222"
                           xFract="0.74452221"
                           y3="3.67471"
                           yFract="0.50737975"
                           z3="1.6755"
                           zFract="0.231342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50814"
                           xFract="0.76052768"
                           y3="5.6055"
                           yFract="0.77397051"
                           z3="7.19712"
                           zFract="0.99373091"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63024"
                           xFract="0.50123962"
                           y3="3.64224"
                           yFract="0.5028965"
                           z3="3.43961"
                           zFract="0.47491869"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59615"
                           xFract="0.4965327"
                           y3="5.42985"
                           yFract="0.74971792"
                           z3="5.58182"
                           zFract="0.77070093"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29557"
                           xFract="0.73117742"
                           y3="3.56983"
                           yFract="0.49289861"
                           z3="5.57905"
                           zFract="0.77031847"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37693"
                           xFract="0.74241107"
                           y3="5.3068"
                           yFract="0.73272798"
                           z3="3.61904"
                           zFract="0.4996932"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5s6;s6;s3;s4s8s10;s7s9;s2;s13;s6s8s9s12;s3s7s10s11s15;s7;s4s8;s1;;s8s18;s8s15s20s21;s14s17;s2s13s18s21s22;s12s15s22;s3s11s16;s2s13s18s24;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s12s15s16s17s23s25s28;s14s20s22s24s25s28s30;s13s14s19s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.11049"
                           xFract="0.98176962"
                           y3="7.21725"
                           yFract="0.99651033"
                           z3="0.17068"
                           zFract="0.02356637"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12819"
                           xFract="0.98421351"
                           y3="1.7585"
                           yFract="0.24280209"
                           z3="1.8913"
                           zFract="0.26113824"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80174"
                           xFract="0.24877239"
                           y3="7.23403"
                           yFract="0.9988272"
                           z3="1.7731"
                           zFract="0.24481797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7640"
                           xFract="0.2435615"
                           y3="1.91473"
                           yFract="0.2643733"
                           z3="0.07757"
                           zFract="0.01071035"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22501"
                           xFract="0.0310679"
                           y3="0.01803"
                           yFract="0.00248946"
                           z3="3.72006"
                           zFract="0.51364138"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06491"
                           xFract="0.00896235"
                           y3="1.79319"
                           yFract="0.24759186"
                           z3="5.4203"
                           zFract="0.74839931"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8536"
                           xFract="0.25593288"
                           y3="7.23073"
                           yFract="0.99837156"
                           z3="5.56575"
                           zFract="0.76848209"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9343"
                           xFract="0.2670754"
                           y3="1.86244"
                           yFract="0.25715345"
                           z3="3.55987"
                           zFract="0.4915234"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01186"
                           xFract="0.00163755"
                           y3="3.52786"
                           yFract="0.48710367"
                           z3="7.10001"
                           zFract="0.98032261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13283"
                           xFract="0.01834029"
                           y3="5.36921"
                           yFract="0.74134514"
                           z3="1.93382"
                           zFract="0.26700913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74189"
                           xFract="0.2405087"
                           y3="3.65364"
                           yFract="0.50447054"
                           z3="1.91126"
                           zFract="0.26389419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69341"
                           xFract="0.2338149"
                           y3="5.27203"
                           yFract="0.72792717"
                           z3="7.14977"
                           zFract="0.98719314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13013"
                           xFract="0.98448138"
                           y3="3.58465"
                           yFract="0.49494486"
                           z3="3.59193"
                           zFract="0.49595003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.08925"
                           xFract="0.97883694"
                           y3="5.33974"
                           yFract="0.73727612"
                           z3="5.34655"
                           zFract="0.7382164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8640"
                           xFract="0.25736884"
                           y3="3.55513"
                           yFract="0.49086893"
                           z3="5.28457"
                           zFract="0.72965861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9417"
                           xFract="0.26809714"
                           y3="5.51392"
                           yFract="0.76132575"
                           z3="3.59378"
                           zFract="0.49620547"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.81182"
                           xFract="0.52631099"
                           y3="7.23128"
                           yFract="0.9984475"
                           z3="0.0066"
                           zFract="0.00091128"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78697"
                           xFract="0.52287987"
                           y3="1.78971"
                           yFract="0.24711137"
                           z3="1.78048"
                           zFract="0.24583695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.61232"
                           xFract="0.77491217"
                           y3="7.2106"
                           yFract="0.99559214"
                           z3="2.05684"
                           zFract="0.28399492"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46971"
                           xFract="0.75522152"
                           y3="1.65552"
                           yFract="0.22858329"
                           z3="7.23305"
                           zFract="0.99869189"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56652"
                           xFract="0.49244159"
                           y3="0.0742"
                           yFract="0.01024505"
                           z3="3.67576"
                           zFract="0.50752472"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59533"
                           xFract="0.49641948"
                           y3="1.92869"
                           yFract="0.26630081"
                           z3="5.42245"
                           zFract="0.74869617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4844"
                           xFract="0.75724982"
                           y3="7.22094"
                           yFract="0.99701982"
                           z3="5.24756"
                           zFract="0.72454851"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36546"
                           xFract="0.74082737"
                           y3="1.93976"
                           yFract="0.26782928"
                           z3="3.64508"
                           zFract="0.50328863"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43791"
                           xFract="0.47468396"
                           y3="3.66244"
                           yFract="0.50568559"
                           z3="7.20409"
                           zFract="0.99469329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.45336"
                           xFract="0.4768172"
                           y3="5.59248"
                           yFract="0.7721728"
                           z3="1.67082"
                           zFract="0.23069582"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38919"
                           xFract="0.74410385"
                           y3="3.66708"
                           yFract="0.50632625"
                           z3="1.67585"
                           zFract="0.23139033"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51713"
                           xFract="0.76176896"
                           y3="5.62043"
                           yFract="0.77603195"
                           z3="7.18997"
                           zFract="0.99274369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62798"
                           xFract="0.50092758"
                           y3="3.63256"
                           yFract="0.50155995"
                           z3="3.42516"
                           zFract="0.47292353"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59585"
                           xFract="0.49649128"
                           y3="5.43929"
                           yFract="0.75102133"
                           z3="5.58944"
                           zFract="0.77175305"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29288"
                           xFract="0.730806"
                           y3="3.55857"
                           yFract="0.4913439"
                           z3="5.58698"
                           zFract="0.77141339"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38621"
                           xFract="0.74369239"
                           y3="5.29682"
                           yFract="0.73135001"
                           z3="3.62246"
                           zFract="0.50016541"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5s6;s6;s3;s4s8s10;s7s9;s2;s13;s6s8s9s12;s3s7s10s11s15;s3;s4s8;s1;;s8s18;s8s15s20s21;s14;s2s13s18s21s22;s12s15s22;s3s11s16s17;s2s13s18s24;s14s23;s8s11s15s16s18s22s24s26s27;s7s12s15s16s23s25s28;s14s20s22s24s25s28s30;s13s14s19s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.08685"
                           xFract="0.97850556"
                           y3="7.2272"
                           yFract="0.99788416"
                           z3="0.17464"
                           zFract="0.02411314"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11719"
                           xFract="0.98269471"
                           y3="1.75064"
                           yFract="0.24171684"
                           z3="1.8922"
                           zFract="0.26126251"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79208"
                           xFract="0.2474386"
                           y3="7.23301"
                           yFract="0.99868637"
                           z3="1.76718"
                           zFract="0.24400057"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76152"
                           xFract="0.24321908"
                           y3="1.92272"
                           yFract="0.26547651"
                           z3="0.07956"
                           zFract="0.01098512"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.22176"
                           xFract="0.03061916"
                           y3="0.02847"
                           yFract="0.00393095"
                           z3="3.71555"
                           zFract="0.51301867"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05337"
                           xFract="0.00736898"
                           y3="1.79041"
                           yFract="0.24720802"
                           z3="5.41543"
                           zFract="0.7477269"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85385"
                           xFract="0.25596739"
                           y3="7.22214"
                           yFract="0.99718551"
                           z3="5.56016"
                           zFract="0.76771026"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93728"
                           xFract="0.26748686"
                           y3="1.86491"
                           yFract="0.25749449"
                           z3="3.56078"
                           zFract="0.49164904"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01055"
                           xFract="0.00145667"
                           y3="3.52786"
                           yFract="0.48710367"
                           z3="7.09316"
                           zFract="0.9793768"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13254"
                           xFract="0.01830025"
                           y3="5.37983"
                           yFract="0.74281148"
                           z3="1.94187"
                           zFract="0.26812062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73475"
                           xFract="0.23952285"
                           y3="3.6562"
                           yFract="0.50482401"
                           z3="1.92455"
                           zFract="0.26572919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69073"
                           xFract="0.23344486"
                           y3="5.26018"
                           yFract="0.726291"
                           z3="7.14888"
                           zFract="0.98707025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.11772"
                           xFract="0.98276789"
                           y3="3.58285"
                           yFract="0.49469632"
                           z3="3.59527"
                           zFract="0.4964112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.07453"
                           xFract="0.9768045"
                           y3="5.33726"
                           yFract="0.7369337"
                           z3="5.34801"
                           zFract="0.73841799"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8677"
                           xFract="0.25787971"
                           y3="3.54037"
                           yFract="0.48883097"
                           z3="5.29342"
                           zFract="0.73088056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94777"
                           xFract="0.26893525"
                           y3="5.5117"
                           yFract="0.76101922"
                           z3="3.58489"
                           zFract="0.49497799"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.82864"
                           xFract="0.52863339"
                           y3="7.23163"
                           yFract="0.99849583"
                           z3="0.01519"
                           zFract="0.00209734"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80922"
                           xFract="0.525952"
                           y3="1.78597"
                           yFract="0.24659497"
                           z3="1.7830"
                           zFract="0.24618489"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62415"
                           xFract="0.77654558"
                           y3="7.22017"
                           yFract="0.99691351"
                           z3="2.06393"
                           zFract="0.28497386"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47667"
                           xFract="0.75618251"
                           y3="1.64238"
                           yFract="0.22676901"
                           z3="7.22803"
                           zFract="0.99799876"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57558"
                           xFract="0.49369253"
                           y3="0.08519"
                           yFract="0.01176247"
                           z3="3.68543"
                           zFract="0.50885989"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60166"
                           xFract="0.49729348"
                           y3="1.94346"
                           yFract="0.26834015"
                           z3="5.42187"
                           zFract="0.74861609"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49321"
                           xFract="0.75846625"
                           y3="7.23025"
                           yFract="0.99830529"
                           z3="5.24309"
                           zFract="0.72393133"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36147"
                           xFract="0.74027646"
                           y3="1.93888"
                           yFract="0.26770778"
                           z3="3.64876"
                           zFract="0.50379674"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44062"
                           xFract="0.47505814"
                           y3="3.6556"
                           yFract="0.50474116"
                           z3="7.18572"
                           zFract="0.99215688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.44898"
                           xFract="0.47621244"
                           y3="5.59584"
                           yFract="0.77263672"
                           z3="1.66572"
                           zFract="0.22999164"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38647"
                           xFract="0.74372829"
                           y3="3.65963"
                           yFract="0.5052976"
                           z3="1.67576"
                           zFract="0.2313779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52578"
                           xFract="0.7629633"
                           y3="5.63351"
                           yFract="0.77783795"
                           z3="7.18341"
                           zFract="0.99183793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62573"
                           xFract="0.50061691"
                           y3="3.62322"
                           yFract="0.50027035"
                           z3="3.41122"
                           zFract="0.47099878"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59586"
                           xFract="0.49649266"
                           y3="5.4491"
                           yFract="0.75237583"
                           z3="5.59588"
                           zFract="0.77264224"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29093"
                           xFract="0.73053676"
                           y3="3.54768"
                           yFract="0.48984028"
                           z3="5.5946"
                           zFract="0.77246551"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39519"
                           xFract="0.74493229"
                           y3="5.28717"
                           yFract="0.7300176"
                           z3="3.62574"
                           zFract="0.50061829"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5s6;s6;s3;s4s8s10;s7s9;s2;s13;s6s8s9s12;s3s7s10s11s15;s3;s4s8;s1;;s8s18;s8s15s20s21;s14;s2s13s18s21s22;s12s15s22;s3s11s16s17;s2s13s18s24;s14s23;s8s11s15s16s18s22s24s26s27;s7s12s15s16s23s25s28;s14s20s22s24s25s28s30;s13s14s19s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.0657"
                           xFract="0.97558531"
                           y3="7.23754"
                           yFract="0.99931184"
                           z3="0.17738"
                           zFract="0.02449146"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.10733"
                           xFract="0.9813333"
                           y3="1.74396"
                           yFract="0.24079451"
                           z3="1.89287"
                           zFract="0.26135502"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78222"
                           xFract="0.2460772"
                           y3="7.23309"
                           yFract="0.99869742"
                           z3="1.76074"
                           zFract="0.24311138"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75934"
                           xFract="0.24291808"
                           y3="1.92951"
                           yFract="0.26641403"
                           z3="0.08163"
                           zFract="0.01127093"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21795"
                           xFract="0.0300931"
                           y3="0.03885"
                           yFract="0.00536415"
                           z3="3.71081"
                           zFract="0.5123642"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04153"
                           xFract="0.00573419"
                           y3="1.78738"
                           yFract="0.24678966"
                           z3="5.41036"
                           zFract="0.74702687"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85391"
                           xFract="0.25597568"
                           y3="7.21374"
                           yFract="0.99602569"
                           z3="5.55483"
                           zFract="0.76697433"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93935"
                           xFract="0.26777267"
                           y3="1.86675"
                           yFract="0.25774854"
                           z3="3.56151"
                           zFract="0.49174984"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00851"
                           xFract="0.001175"
                           y3="3.52842"
                           yFract="0.48718099"
                           z3="7.0873"
                           zFract="0.97856769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13099"
                           xFract="0.01808624"
                           y3="5.3910"
                           yFract="0.74435376"
                           z3="1.94932"
                           zFract="0.26914926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72777"
                           xFract="0.2385591"
                           y3="3.65813"
                           yFract="0.50509049"
                           z3="1.93699"
                           zFract="0.26744682"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68744"
                           xFract="0.2329906"
                           y3="5.2495"
                           yFract="0.72481638"
                           z3="7.14826"
                           zFract="0.98698465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.10595"
                           xFract="0.98114276"
                           y3="3.58086"
                           yFract="0.49442156"
                           z3="3.59912"
                           zFract="0.49694278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.06113"
                           xFract="0.97495431"
                           y3="5.3350"
                           yFract="0.73662165"
                           z3="5.34966"
                           zFract="0.73864581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8705"
                           xFract="0.25826632"
                           y3="3.5266"
                           yFract="0.48692969"
                           z3="5.3023"
                           zFract="0.73210665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95357"
                           xFract="0.26973608"
                           y3="5.50888"
                           yFract="0.76062986"
                           z3="3.57708"
                           zFract="0.49389964"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.84393"
                           xFract="0.53074453"
                           y3="7.23293"
                           yFract="0.99867532"
                           z3="0.02351"
                           zFract="0.00324611"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83054"
                           xFract="0.52889573"
                           y3="1.78182"
                           yFract="0.24602197"
                           z3="1.78507"
                           zFract="0.24647071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.63437"
                           xFract="0.77795669"
                           y3="7.22894"
                           yFract="0.99812441"
                           z3="2.07115"
                           zFract="0.28597075"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48358"
                           xFract="0.7571366"
                           y3="1.6307"
                           yFract="0.22515631"
                           z3="7.22265"
                           zFract="0.99725593"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58524"
                           xFract="0.49502632"
                           y3="0.09575"
                           yFract="0.01322053"
                           z3="3.69493"
                           zFract="0.51017159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6080"
                           xFract="0.49816887"
                           y3="1.95662"
                           yFract="0.2701572"
                           z3="5.42163"
                           zFract="0.74858295"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50184"
                           xFract="0.75965782"
                           y3="7.24002"
                           yFract="0.99965426"
                           z3="5.23896"
                           zFract="0.72336108"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35783"
                           xFract="0.73977387"
                           y3="1.93734"
                           yFract="0.26749514"
                           z3="3.65283"
                           zFract="0.5043587"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44453"
                           xFract="0.47559801"
                           y3="3.64825"
                           yFract="0.50372633"
                           z3="7.16857"
                           zFract="0.98978892"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.44617"
                           xFract="0.47582445"
                           y3="5.59786"
                           yFract="0.77291563"
                           z3="1.66113"
                           zFract="0.22935789"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38416"
                           xFract="0.74340934"
                           y3="3.65259"
                           yFract="0.50432556"
                           z3="1.67516"
                           zFract="0.23129506"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53382"
                           xFract="0.76407341"
                           y3="5.64425"
                           yFract="0.77932086"
                           z3="7.17758"
                           zFract="0.99103296"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62355"
                           xFract="0.50031591"
                           y3="3.61449"
                           yFract="0.49906497"
                           z3="3.39807"
                           zFract="0.46918312"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59622"
                           xFract="0.49654237"
                           y3="5.45911"
                           yFract="0.75375794"
                           z3="5.60097"
                           zFract="0.77334504"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28987"
                           xFract="0.7303904"
                           y3="3.53747"
                           yFract="0.48843055"
                           z3="5.60176"
                           zFract="0.77345412"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40356"
                           xFract="0.74608797"
                           y3="5.27808"
                           yFract="0.72876251"
                           z3="3.62877"
                           zFract="0.50103666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5s6;s6;s3;s4s8s10;s7s9;s2;s13;s6s8s9s12;s3s7s10s11s15;;s4s8;s1;;s8s18;s8s15s20s21;s14;s2s13s18s21s22;s12s15s22;s3s11s16s17;s2s13s18s24;s14s23;s8s11s15s16s18s22s24s26s27;s7s12s15s16s23s25s28;s14s20s22s24s25s28s30;s13s14s19s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.04771"
                           xFract="0.97310137"
                           y3="0.00553"
                           yFract="0.00076355"
                           z3="0.17882"
                           zFract="0.02469029"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.0989"
                           xFract="0.98016934"
                           y3="1.73879"
                           yFract="0.24008067"
                           z3="1.8933"
                           zFract="0.26141439"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77235"
                           xFract="0.24471441"
                           y3="7.23428"
                           yFract="0.99886172"
                           z3="1.75384"
                           zFract="0.24215867"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75745"
                           xFract="0.24265712"
                           y3="1.93496"
                           yFract="0.26716653"
                           z3="0.08381"
                           zFract="0.01157193"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.21375"
                           xFract="0.02951319"
                           y3="0.04893"
                           yFract="0.00675593"
                           z3="3.70595"
                           zFract="0.51169316"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02966"
                           xFract="0.00409526"
                           y3="1.78418"
                           yFract="0.24634782"
                           z3="5.40519"
                           zFract="0.74631303"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85373"
                           xFract="0.25595083"
                           y3="7.20569"
                           yFract="0.9949142"
                           z3="5.54987"
                           zFract="0.76628949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94045"
                           xFract="0.26792455"
                           y3="1.86785"
                           yFract="0.25790042"
                           z3="3.56205"
                           zFract="0.4918244"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00575"
                           xFract="0.00079392"
                           y3="3.5295"
                           yFract="0.48733011"
                           z3="7.08256"
                           zFract="0.97791322"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12819"
                           xFract="0.01769963"
                           y3="5.40251"
                           yFract="0.74594299"
                           z3="1.95605"
                           zFract="0.2700785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72098"
                           xFract="0.23762158"
                           y3="3.65939"
                           yFract="0.50526446"
                           z3="1.94833"
                           zFract="0.26901257"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68359"
                           xFract="0.23245902"
                           y3="5.24014"
                           yFract="0.72352401"
                           z3="7.14793"
                           zFract="0.98693908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.09507"
                           xFract="0.97964052"
                           y3="3.57866"
                           yFract="0.4941178"
                           z3="3.60341"
                           zFract="0.49753511"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.04934"
                           xFract="0.97332643"
                           y3="5.33301"
                           yFract="0.73634689"
                           z3="5.35144"
                           zFract="0.73889158"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87225"
                           xFract="0.25850795"
                           y3="3.51408"
                           yFract="0.48520102"
                           z3="5.31099"
                           zFract="0.73330651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95903"
                           xFract="0.27048996"
                           y3="5.5056"
                           yFract="0.76017698"
                           z3="3.57055"
                           zFract="0.49299802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.85735"
                           xFract="0.53259748"
                           y3="7.23518"
                           yFract="0.99898599"
                           z3="0.03142"
                           zFract="0.00433827"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.85052"
                           xFract="0.53165443"
                           y3="1.77724"
                           yFract="0.24538959"
                           z3="1.7866"
                           zFract="0.24668196"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.64264"
                           xFract="0.77909856"
                           y3="7.23658"
                           yFract="0.99917929"
                           z3="2.07847"
                           zFract="0.28698144"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49023"
                           xFract="0.75805479"
                           y3="1.62093"
                           yFract="0.22380734"
                           z3="7.21693"
                           zFract="0.99646615"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5953"
                           xFract="0.49641534"
                           y3="0.10569"
                           yFract="0.01459298"
                           z3="3.70409"
                           zFract="0.51143634"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6142"
                           xFract="0.49902493"
                           y3="1.96775"
                           yFract="0.27169396"
                           z3="5.42171"
                           zFract="0.748594"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51012"
                           xFract="0.76080107"
                           y3="0.00754"
                           yFract="0.00104107"
                           z3="5.23519"
                           zFract="0.72284055"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35462"
                           xFract="0.73933065"
                           y3="1.9352"
                           yFract="0.26719967"
                           z3="3.65728"
                           zFract="0.50497313"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44957"
                           xFract="0.4762939"
                           y3="3.64059"
                           yFract="0.50266868"
                           z3="7.15306"
                           zFract="0.9876474"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.44497"
                           xFract="0.47565876"
                           y3="5.59849"
                           yFract="0.77300262"
                           z3="1.6571"
                           zFract="0.22880145"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38235"
                           xFract="0.74315943"
                           y3="3.64612"
                           yFract="0.50343223"
                           z3="1.67397"
                           zFract="0.23113075"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54101"
                           xFract="0.76506616"
                           y3="5.65227"
                           yFract="0.7804282"
                           z3="7.17261"
                           zFract="0.99034674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62151"
                           xFract="0.50003424"
                           y3="3.60658"
                           yFract="0.49797281"
                           z3="3.38594"
                           zFract="0.46750829"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59694"
                           xFract="0.49664178"
                           y3="5.46917"
                           yFract="0.75514696"
                           z3="5.60465"
                           zFract="0.77385315"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28981"
                           xFract="0.73038212"
                           y3="3.52824"
                           yFract="0.48715614"
                           z3="5.60833"
                           zFract="0.77436126"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41103"
                           xFract="0.74711937"
                           y3="5.26973"
                           yFract="0.7276096"
                           z3="3.63146"
                           zFract="0.50140807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s5;;s5s6;s6;s3;s4s8s10;s7s9;s2;s13;s6s8s9s12;s3s7s10s11s15;;s8;;;s8s18;s8s15s20s21;s20s21;s2s13s18s21s22s23;s12s15s22;s3s11s16s17;s2s13s18s24;s14;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28;s14s20s22s24s25s28s30;s13s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.03339"
                           xFract="0.97112416"
                           y3="0.01602"
                           yFract="0.00221194"
                           z3="0.17894"
                           zFract="0.02470686"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.09209"
                           xFract="0.97922906"
                           y3="1.73537"
                           yFract="0.23960846"
                           z3="1.8935"
                           zFract="0.26144201"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76266"
                           xFract="0.24337648"
                           y3="7.23657"
                           yFract="0.99917791"
                           z3="1.74654"
                           zFract="0.24115074"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75587"
                           xFract="0.24243896"
                           y3="1.93898"
                           yFract="0.26772158"
                           z3="0.08608"
                           zFract="0.01188536"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20931"
                           xFract="0.02890015"
                           y3="0.05855"
                           yFract="0.0080842"
                           z3="3.7011"
                           zFract="0.51102351"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01797"
                           xFract="0.00248118"
                           y3="1.78089"
                           yFract="0.24589356"
                           z3="5.40001"
                           zFract="0.74559781"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85329"
                           xFract="0.25589007"
                           y3="7.19811"
                           yFract="0.99386761"
                           z3="5.54534"
                           zFract="0.76566401"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94057"
                           xFract="0.26794112"
                           y3="1.86816"
                           yFract="0.25794323"
                           z3="3.56236"
                           zFract="0.4918672"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00227"
                           xFract="0.00031343"
                           y3="3.53103"
                           yFract="0.48754136"
                           z3="7.07901"
                           zFract="0.97742306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12419"
                           xFract="0.01714734"
                           y3="5.41415"
                           yFract="0.74755016"
                           z3="1.9620"
                           zFract="0.27090003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71437"
                           xFract="0.23670892"
                           y3="3.65998"
                           yFract="0.50534593"
                           z3="1.95837"
                           zFract="0.27039883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67923"
                           xFract="0.23185702"
                           y3="5.23219"
                           yFract="0.72242633"
                           z3="7.14792"
                           zFract="0.9869377"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.08526"
                           xFract="0.97828602"
                           y3="3.57625"
                           yFract="0.49378504"
                           z3="3.60806"
                           zFract="0.49817715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.03938"
                           xFract="0.97195121"
                           y3="5.33131"
                           yFract="0.73611216"
                           z3="5.35331"
                           zFract="0.73914978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87284"
                           xFract="0.25858941"
                           y3="3.50302"
                           yFract="0.48367392"
                           z3="5.31932"
                           zFract="0.73445666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96412"
                           xFract="0.27119275"
                           y3="5.50198"
                           yFract="0.75967715"
                           z3="3.56542"
                           zFract="0.4922897"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.86865"
                           xFract="0.53415771"
                           y3="7.23834"
                           yFract="0.9994223"
                           z3="0.03882"
                           zFract="0.00536001"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.86889"
                           xFract="0.53419084"
                           y3="1.77225"
                           yFract="0.2447006"
                           z3="1.78754"
                           zFract="0.24681175"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.64869"
                           xFract="0.7799339"
                           y3="0.00032"
                           yFract="0.00004418"
                           z3="2.0859"
                           zFract="0.28800733"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49643"
                           xFract="0.75891084"
                           y3="1.61344"
                           yFract="0.22277317"
                           z3="7.21093"
                           zFract="0.99563771"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60559"
                           xFract="0.49783611"
                           y3="0.11481"
                           yFract="0.01585221"
                           z3="3.71279"
                           zFract="0.51263758"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62013"
                           xFract="0.4998437"
                           y3="1.97655"
                           yFract="0.272909"
                           z3="5.42204"
                           zFract="0.74863956"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51794"
                           xFract="0.7618808"
                           y3="0.01766"
                           yFract="0.00243838"
                           z3="5.23183"
                           zFract="0.72237662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35192"
                           xFract="0.73895786"
                           y3="1.93253"
                           yFract="0.26683101"
                           z3="3.66208"
                           zFract="0.50563588"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45567"
                           xFract="0.47713615"
                           y3="3.63278"
                           yFract="0.50159033"
                           z3="7.13952"
                           zFract="0.98577789"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.44536"
                           xFract="0.47571261"
                           y3="5.59772"
                           yFract="0.7728963"
                           z3="1.65365"
                           zFract="0.2283251"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38112"
                           xFract="0.7429896"
                           y3="3.64036"
                           yFract="0.50263693"
                           z3="1.67217"
                           zFract="0.23088222"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5472"
                           xFract="0.76592083"
                           y3="5.65731"
                           yFract="0.78112409"
                           z3="7.16859"
                           zFract="0.98979168"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61966"
                           xFract="0.49977881"
                           y3="3.59962"
                           yFract="0.49701182"
                           z3="3.37497"
                           zFract="0.46599362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59805"
                           xFract="0.49679504"
                           y3="5.47913"
                           yFract="0.75652217"
                           z3="5.60687"
                           zFract="0.77415967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29087"
                           xFract="0.73052847"
                           y3="3.5202"
                           yFract="0.48604602"
                           z3="5.6142"
                           zFract="0.77517175"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4174"
                           xFract="0.7479989"
                           y3="5.26224"
                           yFract="0.72657543"
                           z3="3.63374"
                           zFract="0.50172288"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s5;;s5s6;s6;s3;s4s8s10;s7s9;s2;s13;s6s8s9s12;s3s7s10s11s15;;s8;s1s2s18;;s8s18s19;s8s15s20s21;s20s21;s2s13s18s19s21s22s23;s12s15s22;s3s11s16s17;s2s13s18s24;s14;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28;s14s20s22s24s25s28s30;s13s14s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.02309"
                           xFract="0.969702"
                           y3="0.02631"
                           yFract="0.00363271"
                           z3="0.17772"
                           zFract="0.02453841"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08704"
                           xFract="0.97853179"
                           y3="1.73391"
                           yFract="0.23940687"
                           z3="1.89348"
                           zFract="0.26143924"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75329"
                           xFract="0.24208273"
                           y3="7.2399"
                           yFract="0.9996377"
                           z3="1.73891"
                           zFract="0.24009724"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75459"
                           xFract="0.24226223"
                           y3="1.94156"
                           yFract="0.26807781"
                           z3="0.08846"
                           zFract="0.01221397"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.2048"
                           xFract="0.02827743"
                           y3="0.06757"
                           yFract="0.00932962"
                           z3="3.69635"
                           zFract="0.51036766"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00667"
                           xFract="0.00092095"
                           y3="1.77759"
                           yFract="0.24543792"
                           z3="5.39489"
                           zFract="0.74489087"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85255"
                           xFract="0.2557879"
                           y3="7.19109"
                           yFract="0.99289833"
                           z3="5.54128"
                           zFract="0.76510344"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93972"
                           xFract="0.26782376"
                           y3="1.86762"
                           yFract="0.25786867"
                           z3="3.56247"
                           zFract="0.49188239"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24063"
                           xFract="0.99973849"
                           y3="3.53297"
                           yFract="0.48780922"
                           z3="7.07669"
                           zFract="0.97710273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11902"
                           xFract="0.0164335"
                           y3="5.42577"
                           yFract="0.74915458"
                           z3="1.96713"
                           zFract="0.27160835"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7079"
                           xFract="0.23581558"
                           y3="3.65992"
                           yFract="0.50533764"
                           z3="1.96697"
                           zFract="0.27158626"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67446"
                           xFract="0.23119841"
                           y3="5.2257"
                           yFract="0.72153023"
                           z3="7.14823"
                           zFract="0.98698051"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.07666"
                           xFract="0.97709859"
                           y3="3.57361"
                           yFract="0.49342053"
                           z3="3.61302"
                           zFract="0.498862"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.03141"
                           xFract="0.97085077"
                           y3="5.32994"
                           yFract="0.735923"
                           z3="5.35522"
                           zFract="0.7394135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87218"
                           xFract="0.25849828"
                           y3="3.49352"
                           yFract="0.48236223"
                           z3="5.32714"
                           zFract="0.7355364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96884"
                           xFract="0.27184446"
                           y3="5.49815"
                           yFract="0.75914833"
                           z3="3.56175"
                           zFract="0.49178298"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.8777"
                           xFract="0.53540727"
                           y3="7.24236"
                           yFract="0.99997736"
                           z3="0.04565"
                           zFract="0.00630305"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88543"
                           xFract="0.53647458"
                           y3="1.76683"
                           yFract="0.24395225"
                           z3="1.78783"
                           zFract="0.24685179"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.65239"
                           xFract="0.78044477"
                           y3="0.00502"
                           yFract="0.00069313"
                           z3="2.0934"
                           zFract="0.28904288"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50199"
                           xFract="0.75967853"
                           y3="1.60852"
                           yFract="0.22209384"
                           z3="7.20467"
                           zFract="0.99477337"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61592"
                           xFract="0.49926241"
                           y3="0.12301"
                           yFract="0.01698441"
                           z3="3.72093"
                           zFract="0.5137615"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62567"
                           xFract="0.50060863"
                           y3="1.98278"
                           yFract="0.2737692"
                           z3="5.42256"
                           zFract="0.74871136"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5252"
                           xFract="0.76288322"
                           y3="0.02768"
                           yFract="0.00382187"
                           z3="5.22893"
                           zFract="0.72197621"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34976"
                           xFract="0.73865962"
                           y3="1.92943"
                           yFract="0.26640298"
                           z3="3.66718"
                           zFract="0.50634005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.46272"
                           xFract="0.47810957"
                           y3="3.6250"
                           yFract="0.50051612"
                           z3="7.12818"
                           zFract="0.98421213"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.44728"
                           xFract="0.47597771"
                           y3="5.5956"
                           yFract="0.77260358"
                           z3="1.65077"
                           zFract="0.22792745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38051"
                           xFract="0.74290537"
                           y3="3.63542"
                           yFract="0.50195484"
                           z3="1.66972"
                           zFract="0.23054394"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55227"
                           xFract="0.76662086"
                           y3="5.65927"
                           yFract="0.78139472"
                           z3="7.16556"
                           zFract="0.98937332"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61805"
                           xFract="0.49955651"
                           y3="3.59371"
                           yFract="0.4961958"
                           z3="3.36528"
                           zFract="0.46465569"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59956"
                           xFract="0.49700353"
                           y3="5.4889"
                           yFract="0.75787115"
                           z3="5.60767"
                           zFract="0.77427013"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29312"
                           xFract="0.73083914"
                           y3="3.51352"
                           yFract="0.48512369"
                           z3="5.61929"
                           zFract="0.77587454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4225"
                           xFract="0.74870308"
                           y3="5.2557"
                           yFract="0.72567243"
                           z3="3.63558"
                           zFract="0.50197694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;;s5;;s5s6;;s3;s4s8s10;s7;s2;s9s13;s6s8s12;s3s7s10s11s15;;s8;s1s2s18;s9;s8s18s19;s8s15s20s21;s20s21;s2s13s18s19s21s22s23;s12s15s22;s3s11s16s17;s2s13s18s24;s14;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28;s9s13s14s20s22s24s25s28s30;s13s14s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.01698"
                           xFract="0.96885837"
                           y3="0.03619"
                           yFract="0.00499688"
                           z3="0.1752"
                           zFract="0.02419046"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08379"
                           xFract="0.97808306"
                           y3="1.73451"
                           yFract="0.23948971"
                           z3="1.89322"
                           zFract="0.26140335"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74437"
                           xFract="0.24085112"
                           y3="0.00166"
                           yFract="0.0002292"
                           z3="1.73098"
                           zFract="0.23900231"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75358"
                           xFract="0.24212277"
                           y3="1.9427"
                           yFract="0.26823522"
                           z3="0.09093"
                           zFract="0.01255502"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.20034"
                           xFract="0.02766163"
                           y3="0.0759"
                           yFract="0.01047977"
                           z3="3.69176"
                           zFract="0.5097339"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23843"
                           xFract="0.99943473"
                           y3="1.77436"
                           yFract="0.24499194"
                           z3="5.3899"
                           zFract="0.74420188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85147"
                           xFract="0.25563878"
                           y3="7.18467"
                           yFract="0.9920119"
                           z3="5.53769"
                           zFract="0.76460775"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93793"
                           xFract="0.26757661"
                           y3="1.86621"
                           yFract="0.25767398"
                           z3="3.56236"
                           zFract="0.4918672"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2358"
                           xFract="0.99907159"
                           y3="3.53524"
                           yFract="0.48812265"
                           z3="7.07561"
                           zFract="0.97695361"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11278"
                           xFract="0.01557192"
                           y3="5.43723"
                           yFract="0.7507369"
                           z3="1.97144"
                           zFract="0.27220345"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70151"
                           xFract="0.23493329"
                           y3="3.65926"
                           yFract="0.50524651"
                           z3="1.97404"
                           zFract="0.27256244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66935"
                           xFract="0.23049285"
                           y3="5.22066"
                           yFract="0.72083434"
                           z3="7.14887"
                           zFract="0.98706887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.06934"
                           xFract="0.97608789"
                           y3="3.57074"
                           yFract="0.49302426"
                           z3="3.61823"
                           zFract="0.49958136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.02551"
                           xFract="0.97003614"
                           y3="5.3289"
                           yFract="0.73577941"
                           z3="5.35713"
                           zFract="0.73967722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87023"
                           xFract="0.25822904"
                           y3="3.48564"
                           yFract="0.48127421"
                           z3="5.33439"
                           zFract="0.73653743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97317"
                           xFract="0.27244231"
                           y3="5.4942"
                           yFract="0.75860294"
                           z3="3.55955"
                           zFract="0.49147921"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.88443"
                           xFract="0.5363365"
                           y3="0.00462"
                           yFract="0.0006379"
                           z3="0.05188"
                           zFract="0.00716325"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90006"
                           xFract="0.53849459"
                           y3="1.76099"
                           yFract="0.2431459"
                           z3="1.78747"
                           zFract="0.24680208"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.65363"
                           xFract="0.78061598"
                           y3="0.00803"
                           yFract="0.00110873"
                           z3="2.10094"
                           zFract="0.29008395"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50678"
                           xFract="0.7603399"
                           y3="1.60638"
                           yFract="0.22179837"
                           z3="7.19818"
                           zFract="0.99387727"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62616"
                           xFract="0.50067628"
                           y3="0.13018"
                           yFract="0.0179744"
                           z3="3.72847"
                           zFract="0.51480257"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63074"
                           xFract="0.50130866"
                           y3="1.98632"
                           yFract="0.27425798"
                           z3="5.42322"
                           zFract="0.74880249"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.53186"
                           xFract="0.76380278"
                           y3="0.03743"
                           yFract="0.00516809"
                           z3="5.22652"
                           zFract="0.72164345"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34819"
                           xFract="0.73844284"
                           y3="1.92599"
                           yFract="0.26592801"
                           z3="3.67255"
                           zFract="0.50708151"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47063"
                           xFract="0.47920173"
                           y3="3.61739"
                           yFract="0.49946538"
                           z3="7.11921"
                           zFract="0.98297362"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.45065"
                           xFract="0.47644302"
                           y3="5.59217"
                           yFract="0.77212999"
                           z3="1.64846"
                           zFract="0.2276085"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38057"
                           xFract="0.74291366"
                           y3="3.63135"
                           yFract="0.50139288"
                           z3="1.66664"
                           zFract="0.23011867"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55615"
                           xFract="0.76715659"
                           y3="5.6581"
                           yFract="0.78123317"
                           z3="7.16355"
                           zFract="0.98909579"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6167"
                           xFract="0.49937011"
                           y3="3.58888"
                           yFract="0.49552891"
                           z3="3.35689"
                           zFract="0.46349726"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60148"
                           xFract="0.49726863"
                           y3="5.4984"
                           yFract="0.75918285"
                           z3="5.60711"
                           zFract="0.77419281"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29661"
                           xFract="0.73132101"
                           y3="3.50832"
                           yFract="0.48440571"
                           z3="5.62354"
                           zFract="0.77646136"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42622"
                           xFract="0.74921671"
                           y3="5.25018"
                           yFract="0.72491027"
                           z3="3.63695"
                           zFract="0.5021661"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11s15;;s8s17;s1s2s18;s6s9;s8s18s19;s8s15s20s21;s6s20s21;s2s6s13s18s19s21s22s23;s12s15s22;s11s16;s2s13s18s24;s14;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.01514"
                           xFract="0.96860432"
                           y3="0.04552"
                           yFract="0.0062851"
                           z3="0.17143"
                           zFract="0.02366993"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08235"
                           xFract="0.97788423"
                           y3="1.73724"
                           yFract="0.23986665"
                           z3="1.89274"
                           zFract="0.26133707"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73602"
                           xFract="0.2396982"
                           y3="0.00681"
                           yFract="0.00094028"
                           z3="1.72279"
                           zFract="0.23787149"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75282"
                           xFract="0.24201784"
                           y3="1.94245"
                           yFract="0.2682007"
                           z3="0.09351"
                           zFract="0.01291124"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19603"
                           xFract="0.02706653"
                           y3="0.08346"
                           yFract="0.01152361"
                           z3="3.68736"
                           zFract="0.50912638"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22836"
                           xFract="0.99804433"
                           y3="1.77128"
                           yFract="0.24456667"
                           z3="5.3851"
                           zFract="0.74353913"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85004"
                           xFract="0.25544134"
                           y3="7.17889"
                           yFract="0.99121384"
                           z3="5.53457"
                           zFract="0.76417696"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93524"
                           xFract="0.26720519"
                           y3="1.86393"
                           yFract="0.25735917"
                           z3="3.56207"
                           zFract="0.49182716"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23037"
                           xFract="0.99832186"
                           y3="3.53778"
                           yFract="0.48847336"
                           z3="7.07579"
                           zFract="0.97697847"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10551"
                           xFract="0.01456813"
                           y3="5.44843"
                           yFract="0.75228332"
                           z3="1.97496"
                           zFract="0.27268947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69515"
                           xFract="0.23405514"
                           y3="3.65804"
                           yFract="0.50507806"
                           z3="1.97956"
                           zFract="0.2733246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66397"
                           xFract="0.22975002"
                           y3="5.21704"
                           yFract="0.72033451"
                           z3="7.14985"
                           zFract="0.98720418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.06337"
                           xFract="0.9752636"
                           y3="3.56765"
                           yFract="0.49259761"
                           z3="3.62366"
                           zFract="0.5003311"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.02172"
                           xFract="0.96951284"
                           y3="5.32823"
                           yFract="0.7356869"
                           z3="5.35902"
                           zFract="0.73993818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86699"
                           xFract="0.25778168"
                           y3="3.47937"
                           yFract="0.48040849"
                           z3="5.34099"
                           zFract="0.73744871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97712"
                           xFract="0.2729877"
                           y3="5.49022"
                           yFract="0.75805341"
                           z3="3.5588"
                           zFract="0.49137566"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.88885"
                           xFract="0.53694679"
                           y3="0.0101"
                           yFract="0.00139454"
                           z3="0.05749"
                           zFract="0.00793784"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91268"
                           xFract="0.54023708"
                           y3="1.75475"
                           yFract="0.24228432"
                           z3="1.78647"
                           zFract="0.24666401"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.65239"
                           xFract="0.78044477"
                           y3="0.00929"
                           yFract="0.0012827"
                           z3="2.10846"
                           zFract="0.29112227"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5107"
                           xFract="0.76088115"
                           y3="1.60718"
                           yFract="0.22190883"
                           z3="7.1915"
                           zFract="0.99295494"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63618"
                           xFract="0.50205978"
                           y3="0.13628"
                           yFract="0.01881664"
                           z3="3.73536"
                           zFract="0.5157539"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63526"
                           xFract="0.50193275"
                           y3="1.9871"
                           yFract="0.27436568"
                           z3="5.42395"
                           zFract="0.74890328"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.53786"
                           xFract="0.76463123"
                           y3="0.04676"
                           yFract="0.00645631"
                           z3="5.22466"
                           zFract="0.72138663"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34721"
                           xFract="0.73830753"
                           y3="1.92229"
                           yFract="0.26541714"
                           z3="3.67813"
                           zFract="0.50785196"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47929"
                           xFract="0.48039744"
                           y3="3.61009"
                           yFract="0.49845744"
                           z3="7.11268"
                           zFract="0.982072"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.4554"
                           xFract="0.47709887"
                           y3="5.5875"
                           yFract="0.77148519"
                           z3="1.64668"
                           zFract="0.22736273"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38131"
                           xFract="0.74301583"
                           y3="3.6282"
                           yFract="0.50095795"
                           z3="1.66293"
                           zFract="0.22960642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55883"
                           xFract="0.76752662"
                           y3="5.65388"
                           yFract="0.7806505"
                           z3="7.1626"
                           zFract="0.98896462"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61563"
                           xFract="0.49922237"
                           y3="3.58513"
                           yFract="0.49501113"
                           z3="3.34985"
                           zFract="0.46252522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60381"
                           xFract="0.49759034"
                           y3="5.50757"
                           yFract="0.76044898"
                           z3="5.60523"
                           zFract="0.77393323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30136"
                           xFract="0.73197686"
                           y3="3.50467"
                           yFract="0.48390174"
                           z3="5.62687"
                           zFract="0.77692114"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42847"
                           xFract="0.74952737"
                           y3="5.24569"
                           yFract="0.72429032"
                           z3="3.63783"
                           zFract="0.5022876"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11s15;;s8s17;s1s2s18;s6s9;s8s18s19;s8s15s20s21;s6s20s21;s2s6s13s18s19s21s22s23;s12s15s22;s11s16;s2s13s18s24;s14;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.01751"
                           xFract="0.96893155"
                           y3="0.05413"
                           yFract="0.00747391"
                           z3="0.16643"
                           zFract="0.02297956"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08269"
                           xFract="0.97793117"
                           y3="1.7421"
                           yFract="0.24053769"
                           z3="1.89202"
                           zFract="0.26123766"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72833"
                           xFract="0.23863642"
                           y3="0.01273"
                           yFract="0.00175767"
                           z3="1.71437"
                           zFract="0.23670892"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7523"
                           xFract="0.24194604"
                           y3="1.94085"
                           yFract="0.26797978"
                           z3="0.09617"
                           zFract="0.01327852"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.19196"
                           xFract="0.02650457"
                           y3="0.09021"
                           yFract="0.0124556"
                           z3="3.68319"
                           zFract="0.50855061"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2191"
                           xFract="0.99676577"
                           y3="1.76844"
                           yFract="0.24417454"
                           z3="5.38054"
                           zFract="0.74290952"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84821"
                           xFract="0.25518866"
                           y3="7.17378"
                           yFract="0.99050828"
                           z3="5.53192"
                           zFract="0.76381107"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93168"
                           xFract="0.26671365"
                           y3="1.86076"
                           yFract="0.25692148"
                           z3="3.5616"
                           zFract="0.49176226"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22439"
                           xFract="0.99749618"
                           y3="3.54055"
                           yFract="0.48885582"
                           z3="7.07724"
                           zFract="0.97717867"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0973"
                           xFract="0.01343454"
                           y3="5.45928"
                           yFract="0.75378142"
                           z3="1.97769"
                           zFract="0.27306641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68873"
                           xFract="0.23316871"
                           y3="3.65631"
                           yFract="0.5048392"
                           z3="1.9835"
                           zFract="0.27386861"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65841"
                           xFract="0.22898233"
                           y3="5.21479"
                           yFract="0.72002385"
                           z3="7.15117"
                           zFract="0.98738644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.05878"
                           xFract="0.97462984"
                           y3="3.56434"
                           yFract="0.49214059"
                           z3="3.62926"
                           zFract="0.50110431"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.02005"
                           xFract="0.96928226"
                           y3="5.32794"
                           yFract="0.73564685"
                           z3="5.36085"
                           zFract="0.74019085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86247"
                           xFract="0.25715759"
                           y3="3.4747"
                           yFract="0.47976368"
                           z3="5.34694"
                           zFract="0.73827025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98069"
                           xFract="0.27348063"
                           y3="5.4863"
                           yFract="0.75751216"
                           z3="3.55948"
                           zFract="0.49146955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.89096"
                           xFract="0.53723812"
                           y3="0.01618"
                           yFract="0.00223403"
                           z3="0.06248"
                           zFract="0.00862683"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92328"
                           xFract="0.54170066"
                           y3="1.74812"
                           yFract="0.24136889"
                           z3="1.78484"
                           zFract="0.24643895"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.64872"
                           xFract="0.77993804"
                           y3="0.0088"
                           yFract="0.00121505"
                           z3="2.11588"
                           zFract="0.29214677"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51367"
                           xFract="0.76129123"
                           y3="1.61097"
                           yFract="0.22243212"
                           z3="7.18465"
                           zFract="0.99200914"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64589"
                           xFract="0.50340047"
                           y3="0.14125"
                           yFract="0.01950287"
                           z3="3.74159"
                           zFract="0.5166141"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63916"
                           xFract="0.50247124"
                           y3="1.98509"
                           yFract="0.27408815"
                           z3="5.42473"
                           zFract="0.74901098"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.54319"
                           xFract="0.76536716"
                           y3="0.05551"
                           yFract="0.00766446"
                           z3="5.2234"
                           zFract="0.72121266"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34685"
                           xFract="0.73825782"
                           y3="1.91843"
                           yFract="0.26488418"
                           z3="3.68386"
                           zFract="0.50864312"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48863"
                           xFract="0.48168705"
                           y3="3.60319"
                           yFract="0.49750474"
                           z3="7.10863"
                           zFract="0.9815128"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.46143"
                           xFract="0.47793145"
                           y3="5.58165"
                           yFract="0.77067746"
                           z3="1.64542"
                           zFract="0.22718875"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38274"
                           xFract="0.74321328"
                           y3="3.62599"
                           yFract="0.50065281"
                           z3="1.65862"
                           zFract="0.22901132"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.56032"
                           xFract="0.76773235"
                           y3="5.64672"
                           yFract="0.7796619"
                           z3="7.16272"
                           zFract="0.98898119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61485"
                           xFract="0.49911467"
                           y3="3.58243"
                           yFract="0.49463833"
                           z3="3.34413"
                           zFract="0.46173544"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60658"
                           xFract="0.49797281"
                           y3="5.51635"
                           yFract="0.76166127"
                           z3="5.60213"
                           zFract="0.7735052"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30737"
                           xFract="0.73280668"
                           y3="3.50263"
                           yFract="0.48362007"
                           z3="5.62923"
                           zFract="0.77724699"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4292"
                           xFract="0.74962817"
                           y3="5.24226"
                           yFract="0.72381672"
                           z3="3.63822"
                           zFract="0.50234145"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11;;s8s17;s1s2s18;s6s9;s8s18s19;s8s15s20s21;s6s20s21;s2s6s13s18s19s21s22s23;s12s15s22;s11s16;s2s13s18s24;s9s14;s8s11s15s16s18s22s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.02396"
                           xFract="0.96982212"
                           y3="0.06189"
                           yFract="0.00854536"
                           z3="0.16024"
                           zFract="0.02212488"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08471"
                           xFract="0.97821008"
                           y3="1.74904"
                           yFract="0.24149592"
                           z3="1.89106"
                           zFract="0.26110511"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72139"
                           xFract="0.23767819"
                           y3="0.01931"
                           yFract="0.0026662"
                           z3="1.70577"
                           zFract="0.23552148"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75202"
                           xFract="0.24190738"
                           y3="1.93798"
                           yFract="0.26758351"
                           z3="0.09888"
                           zFract="0.0136527"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18821"
                           xFract="0.0259868"
                           y3="0.09609"
                           yFract="0.01326747"
                           z3="3.67925"
                           zFract="0.5080066"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21077"
                           xFract="0.99561562"
                           y3="1.7659"
                           yFract="0.24382384"
                           z3="5.37628"
                           zFract="0.74232132"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84596"
                           xFract="0.254878"
                           y3="7.16934"
                           yFract="0.98989524"
                           z3="5.52972"
                           zFract="0.76350731"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92732"
                           xFract="0.26611165"
                           y3="1.85672"
                           yFract="0.25636367"
                           z3="3.56099"
                           zFract="0.49167804"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21792"
                           xFract="0.99660284"
                           y3="3.54349"
                           yFract="0.48926175"
                           z3="7.07997"
                           zFract="0.97755561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08821"
                           xFract="0.01217946"
                           y3="5.46972"
                           yFract="0.7552229"
                           z3="1.97967"
                           zFract="0.27333979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68221"
                           xFract="0.23226847"
                           y3="3.65413"
                           yFract="0.5045382"
                           z3="1.98584"
                           zFract="0.2741917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65275"
                           xFract="0.22820083"
                           y3="5.2139"
                           yFract="0.71990096"
                           z3="7.15286"
                           zFract="0.98761979"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.05557"
                           xFract="0.97418662"
                           y3="3.56084"
                           yFract="0.49165733"
                           z3="3.63502"
                           zFract="0.50189961"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.02053"
                           xFract="0.96934853"
                           y3="5.32809"
                           yFract="0.73566757"
                           z3="5.36258"
                           zFract="0.74042972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85671"
                           xFract="0.25636228"
                           y3="3.47158"
                           yFract="0.4793329"
                           z3="5.35221"
                           zFract="0.7389979"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98387"
                           xFract="0.2739197"
                           y3="5.48248"
                           yFract="0.75698472"
                           z3="3.56152"
                           zFract="0.49175122"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.89083"
                           xFract="0.53722017"
                           y3="0.02276"
                           yFract="0.00314255"
                           z3="0.06681"
                           zFract="0.00922468"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93185"
                           xFract="0.54288394"
                           y3="1.74116"
                           yFract="0.2404079"
                           z3="1.78263"
                           zFract="0.24613381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.64268"
                           xFract="0.77910408"
                           y3="0.00661"
                           yFract="0.00091267"
                           z3="2.1231"
                           zFract="0.29314366"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51565"
                           xFract="0.76156461"
                           y3="1.61777"
                           yFract="0.22337102"
                           z3="7.17769"
                           zFract="0.99104815"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65519"
                           xFract="0.50468455"
                           y3="0.14506"
                           yFract="0.02002893"
                           z3="3.74712"
                           zFract="0.51737764"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64239"
                           xFract="0.50291722"
                           y3="1.98034"
                           yFract="0.2734323"
                           z3="5.42553"
                           zFract="0.74912144"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5478"
                           xFract="0.76600367"
                           y3="0.06355"
                           yFract="0.00877457"
                           z3="5.22283"
                           zFract="0.72113396"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34708"
                           xFract="0.73828958"
                           y3="1.9145"
                           yFract="0.26434155"
                           z3="3.68966"
                           zFract="0.50944395"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49855"
                           xFract="0.48305674"
                           y3="3.59678"
                           yFract="0.49661969"
                           z3="7.10707"
                           zFract="0.9812974"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.46868"
                           xFract="0.47893248"
                           y3="5.57467"
                           yFract="0.76971371"
                           z3="1.64464"
                           zFract="0.22708106"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38485"
                           xFract="0.74350461"
                           y3="3.62474"
                           yFract="0.50048022"
                           z3="1.65373"
                           zFract="0.22833614"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.56065"
                           xFract="0.76777792"
                           y3="5.63681"
                           yFract="0.77829359"
                           z3="7.16395"
                           zFract="0.98915102"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61436"
                           xFract="0.49904702"
                           y3="3.58072"
                           yFract="0.49440223"
                           z3="3.33974"
                           zFract="0.4611293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60977"
                           xFract="0.49841326"
                           y3="5.52471"
                           yFract="0.76281556"
                           z3="5.59788"
                           zFract="0.77291839"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31459"
                           xFract="0.73380357"
                           y3="3.50222"
                           yFract="0.48356346"
                           z3="5.63053"
                           zFract="0.77742649"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42839"
                           xFract="0.74951633"
                           y3="5.23989"
                           yFract="0.72348949"
                           z3="3.63815"
                           zFract="0.50233178"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11;;s8s17;s1s2s18;s6s9;s8s18s19;s8s15s20s21;s6s20s21;s2s6s13s18s19s21s22s23;s12s15s22;s11s16;s2s13s18s24;s9s14;s8s11s15s16s18s22s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.03426"
                           xFract="0.97124428"
                           y3="0.06873"
                           yFract="0.00948979"
                           z3="0.15289"
                           zFract="0.02111004"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08831"
                           xFract="0.97870715"
                           y3="1.75797"
                           yFract="0.24272892"
                           z3="1.88984"
                           zFract="0.26093666"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71531"
                           xFract="0.2368387"
                           y3="0.02644"
                           yFract="0.00365066"
                           z3="1.69704"
                           zFract="0.2343161"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75196"
                           xFract="0.24189909"
                           y3="1.93391"
                           yFract="0.26702155"
                           z3="0.1016"
                           zFract="0.01402826"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18482"
                           xFract="0.02551873"
                           y3="0.10107"
                           yFract="0.01395508"
                           z3="3.67553"
                           zFract="0.50749297"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20351"
                           xFract="0.9946132"
                           y3="1.76376"
                           yFract="0.24352836"
                           z3="5.37237"
                           zFract="0.74178146"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84326"
                           xFract="0.2545052"
                           y3="7.1656"
                           yFract="0.98937884"
                           z3="5.52795"
                           zFract="0.76326292"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92222"
                           xFract="0.26540747"
                           y3="1.85184"
                           yFract="0.25568987"
                           z3="3.56026"
                           zFract="0.49157725"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21104"
                           xFract="0.9956529"
                           y3="3.54655"
                           yFract="0.48968426"
                           z3="7.08399"
                           zFract="0.97811067"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07834"
                           xFract="0.01081667"
                           y3="5.47968"
                           yFract="0.75659811"
                           z3="1.98091"
                           zFract="0.273511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67555"
                           xFract="0.23134891"
                           y3="3.65155"
                           yFract="0.50418197"
                           z3="1.9866"
                           zFract="0.27429664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64708"
                           xFract="0.22741796"
                           y3="5.21432"
                           yFract="0.71995895"
                           z3="7.15492"
                           zFract="0.98790422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.05377"
                           xFract="0.97393809"
                           y3="3.5572"
                           yFract="0.49115474"
                           z3="3.6409"
                           zFract="0.50271149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.02314"
                           xFract="0.9697089"
                           y3="5.32869"
                           yFract="0.73575041"
                           z3="5.36418"
                           zFract="0.74065064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84977"
                           xFract="0.25540406"
                           y3="3.46996"
                           yFract="0.47910922"
                           z3="5.35682"
                           zFract="0.73963441"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98664"
                           xFract="0.27430216"
                           y3="5.47883"
                           yFract="0.75648075"
                           z3="3.56486"
                           zFract="0.49221238"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.88852"
                           xFract="0.53690122"
                           y3="0.02973"
                           yFract="0.00410492"
                           z3="0.07047"
                           zFract="0.00973003"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93838"
                           xFract="0.54378556"
                           y3="1.73392"
                           yFract="0.23940825"
                           z3="1.7799"
                           zFract="0.24575687"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.63439"
                           xFract="0.77795945"
                           y3="0.00279"
                           yFract="0.00038522"
                           z3="2.12998"
                           zFract="0.29409361"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51665"
                           xFract="0.76170269"
                           y3="1.6275"
                           yFract="0.22471448"
                           z3="7.1707"
                           zFract="0.99008302"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66397"
                           xFract="0.50589684"
                           y3="0.14765"
                           yFract="0.02038654"
                           z3="3.75195"
                           zFract="0.51804454"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64489"
                           xFract="0.5032624"
                           y3="1.97292"
                           yFract="0.2724078"
                           z3="5.42634"
                           zFract="0.74923328"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5517"
                           xFract="0.76654216"
                           y3="0.07069"
                           yFract="0.00976041"
                           z3="5.22302"
                           zFract="0.72116019"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34792"
                           xFract="0.73840556"
                           y3="1.9106"
                           yFract="0.26380306"
                           z3="3.69545"
                           zFract="0.51024339"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50897"
                           xFract="0.48449546"
                           y3="3.59091"
                           yFract="0.4958092"
                           z3="7.10798"
                           zFract="0.98142305"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.47706"
                           xFract="0.48008954"
                           y3="5.56664"
                           yFract="0.76860498"
                           z3="1.64433"
                           zFract="0.22703825"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38765"
                           xFract="0.74389122"
                           y3="3.62443"
                           yFract="0.50043742"
                           z3="1.64832"
                           zFract="0.22758917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55985"
                           xFract="0.76766746"
                           y3="5.62436"
                           yFract="0.77657458"
                           z3="7.16631"
                           zFract="0.98947687"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61415"
                           xFract="0.49901802"
                           y3="3.57995"
                           yFract="0.49429591"
                           z3="3.33667"
                           zFract="0.46070541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6134"
                           xFract="0.49891447"
                           y3="5.53259"
                           yFract="0.76390358"
                           z3="5.59254"
                           zFract="0.77218108"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32294"
                           xFract="0.73495649"
                           y3="3.50346"
                           yFract="0.48373468"
                           z3="5.6307"
                           zFract="0.77744996"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42601"
                           xFract="0.74918771"
                           y3="5.23857"
                           yFract="0.72330723"
                           z3="3.63763"
                           zFract="0.50225999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11;;s17;s1s2s18;s6s9;s8s18s19;s8s15s20s21;s6s20s21;s2s6s13s18s19s21s22s23;s12s15s22;s11s16;s2s13s18s24;s9s14;s8s11s15s16s18s22s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.04811"
                           xFract="0.9731566"
                           y3="0.07456"
                           yFract="0.01029475"
                           z3="0.14442"
                           zFract="0.01994056"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.09334"
                           xFract="0.97940166"
                           y3="1.76873"
                           yFract="0.24421459"
                           z3="1.88835"
                           zFract="0.26073093"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71018"
                           xFract="0.23613039"
                           y3="0.03398"
                           yFract="0.00469173"
                           z3="1.68825"
                           zFract="0.23310244"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75213"
                           xFract="0.24192257"
                           y3="1.92873"
                           yFract="0.26630633"
                           z3="0.10428"
                           zFract="0.0143983"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18184"
                           xFract="0.02510727"
                           y3="0.10508"
                           yFract="0.01450875"
                           z3="3.67202"
                           zFract="0.50700833"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19745"
                           xFract="0.99377648"
                           y3="1.76208"
                           yFract="0.2432964"
                           z3="5.36887"
                           zFract="0.7412982"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8401"
                           xFract="0.25406889"
                           y3="7.16256"
                           yFract="0.9889591"
                           z3="5.52661"
                           zFract="0.7630779"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91644"
                           xFract="0.26460941"
                           y3="1.84616"
                           yFract="0.25490561"
                           z3="3.55943"
                           zFract="0.49146264"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20388"
                           xFract="0.99466429"
                           y3="3.54967"
                           yFract="0.49011505"
                           z3="7.08931"
                           zFract="0.97884522"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06778"
                           xFract="0.00935862"
                           y3="5.48909"
                           yFract="0.75789738"
                           z3="1.98143"
                           zFract="0.2735828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66873"
                           xFract="0.23040724"
                           y3="3.64864"
                           yFract="0.50378017"
                           z3="1.98579"
                           zFract="0.2741848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64149"
                           xFract="0.22664613"
                           y3="5.21602"
                           yFract="0.72019368"
                           z3="7.15735"
                           zFract="0.98823974"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.05337"
                           xFract="0.97388286"
                           y3="3.55348"
                           yFract="0.49064111"
                           z3="3.64686"
                           zFract="0.5035344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.02786"
                           xFract="0.97036061"
                           y3="5.32981"
                           yFract="0.73590505"
                           z3="5.36561"
                           zFract="0.74084808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84175"
                           xFract="0.25429671"
                           y3="3.46979"
                           yFract="0.47908574"
                           z3="5.36079"
                           zFract="0.74018257"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98897"
                           xFract="0.27462387"
                           y3="5.47537"
                           yFract="0.75600302"
                           z3="3.56943"
                           zFract="0.49284338"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.88411"
                           xFract="0.53629232"
                           y3="0.03698"
                           yFract="0.00510595"
                           z3="0.07342"
                           zFract="0.01013735"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94286"
                           xFract="0.54440413"
                           y3="1.7265"
                           yFract="0.23838375"
                           z3="1.77671"
                           zFract="0.24531641"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.6240"
                           xFract="0.77652487"
                           y3="7.2400"
                           yFract="0.9996515"
                           z3="2.13637"
                           zFract="0.2949759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5167"
                           xFract="0.76170959"
                           y3="1.63998"
                           yFract="0.22643763"
                           z3="7.16377"
                           zFract="0.98912617"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67212"
                           xFract="0.50702214"
                           y3="0.14898"
                           yFract="0.02057018"
                           z3="3.75602"
                           zFract="0.5186065"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64662"
                           xFract="0.50350127"
                           y3="1.96297"
                           yFract="0.27103397"
                           z3="5.42717"
                           zFract="0.74934788"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55486"
                           xFract="0.76697847"
                           y3="0.0768"
                           yFract="0.01060404"
                           z3="5.22407"
                           zFract="0.72130517"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34934"
                           xFract="0.73860163"
                           y3="1.90681"
                           yFract="0.26327976"
                           z3="3.7011"
                           zFract="0.51102351"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51979"
                           xFract="0.48598941"
                           y3="3.58565"
                           yFract="0.49508293"
                           z3="7.11128"
                           zFract="0.98187869"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.48648"
                           xFract="0.48139019"
                           y3="5.55763"
                           yFract="0.76736094"
                           z3="1.64446"
                           zFract="0.2270562"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3911"
                           xFract="0.74436757"
                           y3="3.62507"
                           yFract="0.50052578"
                           z3="1.64247"
                           zFract="0.22678144"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55799"
                           xFract="0.76741064"
                           y3="5.60964"
                           yFract="0.77454213"
                           z3="7.1698"
                           zFract="0.98995875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6142"
                           xFract="0.49902493"
                           y3="3.58003"
                           yFract="0.49430696"
                           z3="3.3349"
                           zFract="0.46046102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61746"
                           xFract="0.49947504"
                           y3="5.53993"
                           yFract="0.76491704"
                           z3="5.58621"
                           zFract="0.77130707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33229"
                           xFract="0.73624747"
                           y3="3.50634"
                           yFract="0.48413233"
                           z3="5.62964"
                           zFract="0.7773036"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4221"
                           xFract="0.74864785"
                           y3="5.23828"
                           yFract="0.72326719"
                           z3="3.63672"
                           zFract="0.50213434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11;;s17;;s6s9;s8s18;s8s15s20s21;s6s20s21;s2s6s13s18s21s22s23;s12s15s22;s11s16;s2s13s18s24;s9s14;s8s11s16s18s22s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.06509"
                           xFract="0.97550108"
                           y3="0.07935"
                           yFract="0.01095613"
                           z3="0.13486"
                           zFract="0.01862058"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.09963"
                           xFract="0.98027014"
                           y3="1.78112"
                           yFract="0.24592532"
                           z3="1.88658"
                           zFract="0.26048654"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7061"
                           xFract="0.23556705"
                           y3="0.04179"
                           yFract="0.00577009"
                           z3="1.67951"
                           zFract="0.23189568"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75253"
                           xFract="0.2419778"
                           y3="1.92255"
                           yFract="0.26545304"
                           z3="0.10683"
                           zFract="0.01475038"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17927"
                           xFract="0.02475242"
                           y3="0.10809"
                           yFract="0.01492436"
                           z3="3.6687"
                           zFract="0.50654993"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1927"
                           xFract="0.99312063"
                           y3="1.76092"
                           yFract="0.24313623"
                           z3="5.36585"
                           zFract="0.74088122"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83647"
                           xFract="0.25356768"
                           y3="7.16024"
                           yFract="0.98863877"
                           z3="5.52569"
                           zFract="0.76295087"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91008"
                           xFract="0.26373126"
                           y3="1.83974"
                           yFract="0.25401918"
                           z3="3.55855"
                           zFract="0.49134114"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19655"
                           xFract="0.99365221"
                           y3="3.55282"
                           yFract="0.49054998"
                           z3="7.09595"
                           zFract="0.97976203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05665"
                           xFract="0.00782186"
                           y3="5.49787"
                           yFract="0.75910967"
                           z3="1.98128"
                           zFract="0.27356209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66178"
                           xFract="0.22944763"
                           y3="3.64548"
                           yFract="0.50334386"
                           z3="1.98342"
                           zFract="0.27385757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63608"
                           xFract="0.22589915"
                           y3="5.21897"
                           yFract="0.72060099"
                           z3="7.16017"
                           zFract="0.9886291"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.05437"
                           xFract="0.97402094"
                           y3="3.54977"
                           yFract="0.49012886"
                           z3="3.65286"
                           zFract="0.50436284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.03467"
                           xFract="0.97130089"
                           y3="5.33148"
                           yFract="0.73613563"
                           z3="5.36684"
                           zFract="0.74101791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83277"
                           xFract="0.25305681"
                           y3="3.4710"
                           yFract="0.47925281"
                           z3="5.36415"
                           zFract="0.74064649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.99085"
                           xFract="0.27488345"
                           y3="5.47214"
                           yFract="0.75555704"
                           z3="3.57514"
                           zFract="0.49363178"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.87773"
                           xFract="0.53541141"
                           y3="0.04438"
                           yFract="0.0061277"
                           z3="0.07562"
                           zFract="0.01044111"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9453"
                           xFract="0.54474103"
                           y3="1.71901"
                           yFract="0.23734958"
                           z3="1.77317"
                           zFract="0.24482763"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.61171"
                           xFract="0.77482795"
                           y3="7.23334"
                           yFract="0.99873193"
                           z3="2.1421"
                           zFract="0.29576706"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51586"
                           xFract="0.76159361"
                           y3="1.65497"
                           yFract="0.22850735"
                           z3="7.15701"
                           zFract="0.98819279"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67953"
                           xFract="0.50804526"
                           y3="0.14901"
                           yFract="0.02057432"
                           z3="3.75931"
                           zFract="0.51906076"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64753"
                           xFract="0.50362691"
                           y3="1.95068"
                           yFract="0.26933704"
                           z3="5.42806"
                           zFract="0.74947076"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55726"
                           xFract="0.76730985"
                           y3="0.0817"
                           yFract="0.0112806"
                           z3="5.22608"
                           zFract="0.7215827"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35131"
                           xFract="0.73887363"
                           y3="1.90321"
                           yFract="0.2627827"
                           z3="3.7065"
                           zFract="0.5117691"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5309"
                           xFract="0.48752341"
                           y3="3.58103"
                           yFract="0.49444503"
                           z3="7.11686"
                           zFract="0.98264914"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49685"
                           xFract="0.48282201"
                           y3="5.54771"
                           yFract="0.76599125"
                           z3="1.64502"
                           zFract="0.22713352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39516"
                           xFract="0.74492815"
                           y3="3.62662"
                           yFract="0.5007398"
                           z3="1.63627"
                           zFract="0.22592538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55512"
                           xFract="0.76701437"
                           y3="5.59297"
                           yFract="0.77224045"
                           z3="7.17442"
                           zFract="0.99059665"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6145"
                           xFract="0.49906635"
                           y3="3.58087"
                           yFract="0.49442294"
                           z3="3.33441"
                           zFract="0.46039337"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62194"
                           xFract="0.50009361"
                           y3="5.54667"
                           yFract="0.76584765"
                           z3="5.57897"
                           zFract="0.77030742"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34246"
                           xFract="0.73765168"
                           y3="3.51084"
                           yFract="0.48475366"
                           z3="5.62726"
                           zFract="0.77697499"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41669"
                           xFract="0.74790087"
                           y3="5.23899"
                           yFract="0.72336522"
                           z3="3.63546"
                           zFract="0.50196037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11s15;;s17;;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s22;s11s16;s2s13s18;s9s14;s8s11s16s18s22s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.08474"
                           xFract="0.97821422"
                           y3="0.08309"
                           yFract="0.01147252"
                           z3="0.12427"
                           zFract="0.01715838"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.10698"
                           xFract="0.98128498"
                           y3="1.79487"
                           yFract="0.24782382"
                           z3="1.88452"
                           zFract="0.26020211"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70318"
                           xFract="0.23516387"
                           y3="0.0497"
                           yFract="0.00686225"
                           z3="1.67095"
                           zFract="0.23071377"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75319"
                           xFract="0.24206893"
                           y3="1.91551"
                           yFract="0.264481"
                           z3="0.10918"
                           zFract="0.01507486"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17712"
                           xFract="0.02445556"
                           y3="0.11007"
                           yFract="0.01519774"
                           z3="3.66553"
                           zFract="0.50611223"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18939"
                           xFract="0.99266361"
                           y3="1.76035"
                           yFract="0.24305753"
                           z3="5.36336"
                           zFract="0.74053741"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83239"
                           xFract="0.25300434"
                           y3="7.15867"
                           yFract="0.98842199"
                           z3="5.52517"
                           zFract="0.76287907"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90324"
                           xFract="0.26278684"
                           y3="1.83266"
                           yFract="0.25304162"
                           z3="3.55765"
                           zFract="0.49121687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18922"
                           xFract="0.99264013"
                           y3="3.55596"
                           yFract="0.49098353"
                           z3="7.10385"
                           zFract="0.98085281"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0451"
                           xFract="0.00622711"
                           y3="5.50591"
                           yFract="0.76021978"
                           z3="1.98045"
                           zFract="0.27344749"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.65474"
                           xFract="0.2284756"
                           y3="3.64215"
                           yFract="0.50288408"
                           z3="1.97956"
                           zFract="0.2733246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63095"
                           xFract="0.22519083"
                           y3="5.22312"
                           yFract="0.721174"
                           z3="7.16338"
                           zFract="0.98907232"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.05674"
                           xFract="0.97434817"
                           y3="3.54617"
                           yFract="0.48963179"
                           z3="3.65884"
                           zFract="0.50518852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.04347"
                           xFract="0.97251594"
                           y3="5.33374"
                           yFract="0.73644768"
                           z3="5.36784"
                           zFract="0.74115598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8230"
                           xFract="0.25170783"
                           y3="3.47351"
                           yFract="0.47959938"
                           z3="5.36693"
                           zFract="0.74103034"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.99222"
                           xFract="0.27507261"
                           y3="5.46917"
                           yFract="0.75514696"
                           z3="3.58185"
                           zFract="0.49455825"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.8695"
                           xFract="0.53427507"
                           y3="0.05178"
                           yFract="0.00714944"
                           z3="0.07703"
                           zFract="0.01063579"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.9457"
                           xFract="0.54479626"
                           y3="1.71162"
                           yFract="0.23632921"
                           z3="1.7694"
                           zFract="0.2443071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59776"
                           xFract="0.77290182"
                           y3="7.22552"
                           yFract="0.9976522"
                           z3="2.14699"
                           zFract="0.29644223"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51425"
                           xFract="0.76137131"
                           y3="1.67211"
                           yFract="0.23087393"
                           z3="7.15056"
                           zFract="0.98730222"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68606"
                           xFract="0.50894688"
                           y3="0.1477"
                           yFract="0.02039344"
                           z3="3.76178"
                           zFract="0.5194018"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6476"
                           xFract="0.50363658"
                           y3="1.93632"
                           yFract="0.26735431"
                           z3="5.42905"
                           zFract="0.74960746"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55889"
                           xFract="0.76753491"
                           y3="0.08525"
                           yFract="0.01177076"
                           z3="5.22914"
                           zFract="0.7220052"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35379"
                           xFract="0.73921605"
                           y3="1.89991"
                           yFract="0.26232706"
                           z3="3.7115"
                           zFract="0.51245947"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54215"
                           xFract="0.48907674"
                           y3="3.57708"
                           yFract="0.49389964"
                           z3="7.12458"
                           zFract="0.98371507"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.50805"
                           xFract="0.48436843"
                           y3="5.53701"
                           yFract="0.76451386"
                           z3="1.64598"
                           zFract="0.22726607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39977"
                           xFract="0.74556467"
                           y3="3.62902"
                           yFract="0.50107117"
                           z3="1.62988"
                           zFract="0.22504309"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55135"
                           xFract="0.76649384"
                           y3="5.57472"
                           yFract="0.76972061"
                           z3="7.18014"
                           zFract="0.99138643"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61499"
                           xFract="0.499134"
                           y3="3.58237"
                           yFract="0.49463005"
                           z3="3.3352"
                           zFract="0.46050244"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62681"
                           xFract="0.50076603"
                           y3="5.55273"
                           yFract="0.76668438"
                           z3="5.57094"
                           zFract="0.76919869"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35322"
                           xFract="0.73913735"
                           y3="3.51689"
                           yFract="0.485589"
                           z3="5.62349"
                           zFract="0.77645445"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40988"
                           xFract="0.74696059"
                           y3="5.24067"
                           yFract="0.72359719"
                           z3="3.63393"
                           zFract="0.50174911"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11s15;s3;s17;;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s22;s11s16;s2s13s18s26;s9s14;s8s11s16s18s22s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.10647"
                           xFract="0.98121456"
                           y3="0.08579"
                           yFract="0.01184532"
                           z3="0.11273"
                           zFract="0.01556502"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11515"
                           xFract="0.98241304"
                           y3="1.80967"
                           yFract="0.24986731"
                           z3="1.88217"
                           zFract="0.25987763"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7015"
                           xFract="0.23493191"
                           y3="0.05751"
                           yFract="0.0079406"
                           z3="1.66274"
                           zFract="0.22958019"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75413"
                           xFract="0.24219871"
                           y3="1.9078"
                           yFract="0.26341646"
                           z3="0.1112"
                           zFract="0.01535376"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17535"
                           xFract="0.02421117"
                           y3="0.11097"
                           yFract="0.01532201"
                           z3="3.6625"
                           zFract="0.50569387"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18763"
                           xFract="0.9924206"
                           y3="1.76038"
                           yFract="0.24306167"
                           z3="5.36147"
                           zFract="0.74027646"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82788"
                           xFract="0.25238163"
                           y3="7.15784"
                           yFract="0.98830739"
                           z3="5.52505"
                           zFract="0.7628625"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89607"
                           xFract="0.26179685"
                           y3="1.82505"
                           yFract="0.25199088"
                           z3="3.55675"
                           zFract="0.49109261"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18209"
                           xFract="0.99165567"
                           y3="3.55903"
                           yFract="0.49140742"
                           z3="7.11297"
                           zFract="0.98211204"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03329"
                           xFract="0.00459646"
                           y3="5.51315"
                           yFract="0.76121943"
                           z3="1.97899"
                           zFract="0.2732459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64772"
                           xFract="0.22750632"
                           y3="3.63875"
                           yFract="0.50241463"
                           z3="1.97428"
                           zFract="0.27259558"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62622"
                           xFract="0.22453774"
                           y3="5.22841"
                           yFract="0.72190441"
                           z3="7.16698"
                           zFract="0.98956938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.06042"
                           xFract="0.97485628"
                           y3="3.5428"
                           yFract="0.48916648"
                           z3="3.66472"
                           zFract="0.50600039"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.05414"
                           xFract="0.97398918"
                           y3="5.33662"
                           yFract="0.73684533"
                           z3="5.36859"
                           zFract="0.74125954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81265"
                           xFract="0.25027877"
                           y3="3.47721"
                           yFract="0.48011025"
                           z3="5.36918"
                           zFract="0.741341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.99305"
                           xFract="0.27518721"
                           y3="5.46648"
                           yFract="0.75477555"
                           z3="3.58942"
                           zFract="0.49560347"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.85962"
                           xFract="0.5329109"
                           y3="0.05902"
                           yFract="0.00814909"
                           z3="0.07759"
                           zFract="0.01071312"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94409"
                           xFract="0.54457396"
                           y3="1.7045"
                           yFract="0.23534613"
                           z3="1.76554"
                           zFract="0.24377413"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58244"
                           xFract="0.77078654"
                           y3="7.21678"
                           yFract="0.99644544"
                           z3="2.15088"
                           zFract="0.29697934"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51197"
                           xFract="0.7610565"
                           y3="1.69097"
                           yFract="0.233478"
                           z3="7.14456"
                           zFract="0.98647378"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69159"
                           xFract="0.50971043"
                           y3="0.14505"
                           yFract="0.02002755"
                           z3="3.76337"
                           zFract="0.51962134"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64679"
                           xFract="0.50352474"
                           y3="1.92022"
                           yFract="0.26513133"
                           z3="5.43019"
                           zFract="0.74976486"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55975"
                           xFract="0.76765365"
                           y3="0.08732"
                           yFract="0.01205657"
                           z3="5.23332"
                           zFract="0.72258235"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35674"
                           xFract="0.73962337"
                           y3="1.89698"
                           yFract="0.2619225"
                           z3="3.71594"
                           zFract="0.51307251"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55338"
                           xFract="0.4906273"
                           y3="3.57379"
                           yFract="0.49344538"
                           z3="7.1342"
                           zFract="0.98504334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5199"
                           xFract="0.4860046"
                           y3="5.52565"
                           yFract="0.76294535"
                           z3="1.64734"
                           zFract="0.22745385"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40485"
                           xFract="0.74626608"
                           y3="3.63222"
                           yFract="0.50151301"
                           z3="1.62346"
                           zFract="0.22415666"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54677"
                           xFract="0.76586146"
                           y3="5.55529"
                           yFract="0.76703784"
                           z3="7.18687"
                           zFract="0.99231566"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61565"
                           xFract="0.49922513"
                           y3="3.58441"
                           yFract="0.49491172"
                           z3="3.33721"
                           zFract="0.46077997"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63203"
                           xFract="0.50148677"
                           y3="5.55803"
                           yFract="0.76741617"
                           z3="5.56226"
                           zFract="0.76800022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3643"
                           xFract="0.7406672"
                           y3="3.5244"
                           yFract="0.48662593"
                           z3="5.61826"
                           zFract="0.77573233"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4018"
                           xFract="0.74584496"
                           y3="5.24324"
                           yFract="0.72395204"
                           z3="3.63219"
                           zFract="0.50150887"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11s15;s3;s17;;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s22;s11s16;s2s13s18s26;s9s14;s8s11s16s18s22s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.12965"
                           xFract="0.9844151"
                           y3="0.08747"
                           yFract="0.01207728"
                           z3="0.10038"
                           zFract="0.01385981"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1239"
                           xFract="0.98362118"
                           y3="1.82514"
                           yFract="0.25200331"
                           z3="1.87953"
                           zFract="0.25951312"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70114"
                           xFract="0.2348822"
                           y3="0.06502"
                           yFract="0.00897753"
                           z3="1.65507"
                           zFract="0.22852116"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75536"
                           xFract="0.24236854"
                           y3="1.89962"
                           yFract="0.26228701"
                           z3="0.11279"
                           zFract="0.0155733"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17394"
                           xFract="0.02401649"
                           y3="0.11078"
                           yFract="0.01529577"
                           z3="3.65956"
                           zFract="0.50528794"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18746"
                           xFract="0.99239713"
                           y3="1.76104"
                           yFract="0.2431528"
                           z3="5.36025"
                           zFract="0.74010801"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82303"
                           xFract="0.25171197"
                           y3="7.15776"
                           yFract="0.98829635"
                           z3="5.5253"
                           zFract="0.76289702"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88873"
                           xFract="0.2607834"
                           y3="1.81707"
                           yFract="0.25088905"
                           z3="3.55589"
                           zFract="0.49097386"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17535"
                           xFract="0.99072506"
                           y3="3.56202"
                           yFract="0.49182025"
                           z3="7.12319"
                           zFract="0.98352315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02144"
                           xFract="0.00296029"
                           y3="5.51949"
                           yFract="0.76209482"
                           z3="1.97691"
                           zFract="0.27295871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64083"
                           xFract="0.226555"
                           y3="3.63539"
                           yFract="0.5019507"
                           z3="1.9677"
                           zFract="0.27168705"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62201"
                           xFract="0.22395645"
                           y3="5.23475"
                           yFract="0.72277979"
                           z3="7.17093"
                           zFract="0.99011477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.06534"
                           xFract="0.9755356"
                           y3="3.53979"
                           yFract="0.48875088"
                           z3="3.67042"
                           zFract="0.50678741"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.06648"
                           xFract="0.975693"
                           y3="5.34012"
                           yFract="0.73732859"
                           z3="5.36906"
                           zFract="0.74132443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80196"
                           xFract="0.24880277"
                           y3="3.48201"
                           yFract="0.480773"
                           z3="5.37095"
                           zFract="0.74158539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9933"
                           xFract="0.27522173"
                           y3="5.46409"
                           yFract="0.75444555"
                           z3="3.59767"
                           zFract="0.49674257"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.8483"
                           xFract="0.53134791"
                           y3="0.06592"
                           yFract="0.0091018"
                           z3="0.07726"
                           zFract="0.01066755"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.94054"
                           xFract="0.5440838"
                           y3="1.69785"
                           yFract="0.23442794"
                           z3="1.76174"
                           zFract="0.24324945"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56608"
                           xFract="0.76852766"
                           y3="7.20736"
                           yFract="0.99514479"
                           z3="2.15362"
                           zFract="0.29735766"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50914"
                           xFract="0.76066576"
                           y3="1.71106"
                           yFract="0.23625189"
                           z3="7.13915"
                           zFract="0.9857268"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69601"
                           xFract="0.51032071"
                           y3="0.14108"
                           yFract="0.0194794"
                           z3="3.76405"
                           zFract="0.51971523"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6451"
                           xFract="0.50329139"
                           y3="1.90279"
                           yFract="0.26272471"
                           z3="5.43153"
                           zFract="0.74994988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55987"
                           xFract="0.76767022"
                           y3="0.08781"
                           yFract="0.01212423"
                           z3="5.23864"
                           zFract="0.7233169"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36009"
                           xFract="0.74008591"
                           y3="1.89447"
                           yFract="0.26157594"
                           z3="3.7197"
                           zFract="0.51359167"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56442"
                           xFract="0.49215163"
                           y3="3.57117"
                           yFract="0.49308363"
                           z3="7.14544"
                           zFract="0.98659528"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53223"
                           xFract="0.48770705"
                           y3="5.51383"
                           yFract="0.76131332"
                           z3="1.64905"
                           zFract="0.22768996"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41028"
                           xFract="0.74701582"
                           y3="3.63609"
                           yFract="0.50204735"
                           z3="1.61722"
                           zFract="0.22329508"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54149"
                           xFract="0.76513243"
                           y3="5.53516"
                           yFract="0.76425843"
                           z3="7.19449"
                           zFract="0.99336778"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6164"
                           xFract="0.49932869"
                           y3="3.58684"
                           yFract="0.49524724"
                           z3="3.3404"
                           zFract="0.46122043"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63752"
                           xFract="0.5022448"
                           y3="5.56249"
                           yFract="0.76803197"
                           z3="5.55311"
                           zFract="0.76673684"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3754"
                           xFract="0.74219982"
                           y3="3.53325"
                           yFract="0.48784788"
                           z3="5.61155"
                           zFract="0.77480585"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39265"
                           xFract="0.74458159"
                           y3="5.24661"
                           yFract="0.72441734"
                           z3="3.63034"
                           zFract="0.50125343"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11s15;s3;s17;;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s22;s11s16;s2s13s18s26;s9s14;s8s11s16s18s22s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1536"
                           xFract="0.98772196"
                           y3="0.0882"
                           yFract="0.01217807"
                           z3="0.08735"
                           zFract="0.01206071"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13295"
                           xFract="0.98487074"
                           y3="1.84087"
                           yFract="0.2541752"
                           z3="1.87664"
                           zFract="0.25911409"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70213"
                           xFract="0.2350189"
                           y3="0.07201"
                           yFract="0.00994267"
                           z3="1.64817"
                           zFract="0.22756846"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75691"
                           xFract="0.24258256"
                           y3="1.89122"
                           yFract="0.2611272"
                           z3="0.11382"
                           zFract="0.01571552"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17279"
                           xFract="0.0238577"
                           y3="0.10952"
                           yFract="0.0151218"
                           z3="3.65668"
                           zFract="0.50489028"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18889"
                           xFract="0.99259457"
                           y3="1.76229"
                           yFract="0.24332539"
                           z3="5.35972"
                           zFract="0.74003483"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81792"
                           xFract="0.25100642"
                           y3="7.1584"
                           yFract="0.98838471"
                           z3="5.52589"
                           zFract="0.76297849"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8814"
                           xFract="0.25977132"
                           y3="1.80889"
                           yFract="0.24975961"
                           z3="3.55511"
                           zFract="0.49086617"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16924"
                           xFract="0.98988143"
                           y3="3.56489"
                           yFract="0.49221653"
                           z3="7.13433"
                           zFract="0.98506129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00976"
                           xFract="0.0013476"
                           y3="5.52485"
                           yFract="0.76283489"
                           z3="1.97428"
                           zFract="0.27259558"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63421"
                           xFract="0.22564095"
                           y3="3.63217"
                           yFract="0.5015061"
                           z3="1.95999"
                           zFract="0.27062251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61842"
                           xFract="0.22346077"
                           y3="5.24202"
                           yFract="0.72378359"
                           z3="7.17521"
                           zFract="0.99070573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.07137"
                           xFract="0.97636818"
                           y3="3.53728"
                           yFract="0.48840432"
                           z3="3.67585"
                           zFract="0.50753715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.08024"
                           xFract="0.97759289"
                           y3="5.34422"
                           yFract="0.73789469"
                           z3="5.36926"
                           zFract="0.74135205"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7912"
                           xFract="0.2473171"
                           y3="3.48774"
                           yFract="0.48156416"
                           z3="5.37229"
                           zFract="0.74177041"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.99295"
                           xFract="0.27517341"
                           y3="5.46201"
                           yFract="0.75415836"
                           z3="3.60638"
                           zFract="0.49794519"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.8358"
                           xFract="0.52962199"
                           y3="0.07231"
                           yFract="0.00998409"
                           z3="0.07603"
                           zFract="0.01049772"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.93516"
                           xFract="0.54334097"
                           y3="1.69186"
                           yFract="0.23360088"
                           z3="1.75815"
                           zFract="0.24275377"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54906"
                           xFract="0.76617765"
                           y3="7.19757"
                           yFract="0.99379305"
                           z3="2.15508"
                           zFract="0.29755925"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50592"
                           xFract="0.76022116"
                           y3="1.73181"
                           yFract="0.23911692"
                           z3="7.13447"
                           zFract="0.98508062"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69921"
                           xFract="0.51076255"
                           y3="0.13585"
                           yFract="0.01875727"
                           z3="3.76382"
                           zFract="0.51968347"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64256"
                           xFract="0.50294069"
                           y3="1.88449"
                           yFract="0.26019796"
                           z3="5.43311"
                           zFract="0.75016804"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55928"
                           xFract="0.76758876"
                           y3="0.08672"
                           yFract="0.01197373"
                           z3="5.24511"
                           zFract="0.72421023"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36376"
                           xFract="0.74059264"
                           y3="1.89242"
                           yFract="0.26129289"
                           z3="3.72263"
                           zFract="0.51399623"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57507"
                           xFract="0.49362211"
                           y3="3.5692"
                           yFract="0.49281162"
                           z3="7.15796"
                           zFract="0.98832396"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54478"
                           xFract="0.48943987"
                           y3="5.50173"
                           yFract="0.75964263"
                           z3="1.6511"
                           zFract="0.22797301"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41594"
                           xFract="0.74779731"
                           y3="3.64051"
                           yFract="0.50265764"
                           z3="1.61142"
                           zFract="0.22249426"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53567"
                           xFract="0.76432884"
                           y3="5.51484"
                           yFract="0.76145278"
                           z3="7.20282"
                           zFract="0.99451793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61719"
                           xFract="0.49943777"
                           y3="3.58952"
                           yFract="0.49561727"
                           z3="3.34469"
                           zFract="0.46181276"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6432"
                           xFract="0.50302905"
                           y3="5.56603"
                           yFract="0.76852075"
                           z3="5.54367"
                           zFract="0.76543343"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3862"
                           xFract="0.74369101"
                           y3="3.54325"
                           yFract="0.48922862"
                           z3="5.6034"
                           zFract="0.77368056"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38266"
                           xFract="0.74320223"
                           y3="5.25066"
                           yFract="0.72497654"
                           z3="3.62848"
                           zFract="0.50099661"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
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                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a16 a26" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
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                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8s10;s7;s2s6;s9s13;s8s12;s7s10s11s15;s3;s17;;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s20s22;s16s19;s2s13s18s26;s9s14;s8s11s16s18s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s13s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17761"
                           xFract="0.9910371"
                           y3="0.08805"
                           yFract="0.01215736"
                           z3="0.07384"
                           zFract="0.01019534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14202"
                           xFract="0.98612307"
                           y3="1.85642"
                           yFract="0.25632224"
                           z3="1.87351"
                           zFract="0.25868192"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70446"
                           xFract="0.23534061"
                           y3="0.07828"
                           yFract="0.01080839"
                           z3="1.64223"
                           zFract="0.2267483"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75878"
                           xFract="0.24284076"
                           y3="1.88285"
                           yFract="0.25997152"
                           z3="0.11419"
                           zFract="0.0157666"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17184"
                           xFract="0.02372654"
                           y3="0.10722"
                           yFract="0.01480423"
                           z3="3.65386"
                           zFract="0.50450092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19186"
                           xFract="0.99300465"
                           y3="1.76408"
                           yFract="0.24357254"
                           z3="5.35992"
                           zFract="0.74006244"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81267"
                           xFract="0.25028153"
                           y3="7.15972"
                           yFract="0.98856697"
                           z3="5.52677"
                           zFract="0.76309999"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87425"
                           xFract="0.25878409"
                           y3="1.80071"
                           yFract="0.24863017"
                           z3="3.55443"
                           zFract="0.49077228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16396"
                           xFract="0.9891524"
                           y3="3.56763"
                           yFract="0.49259485"
                           z3="7.14616"
                           zFract="0.98669469"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2410"
                           xFract="0.99978958"
                           y3="5.52917"
                           yFract="0.76343137"
                           z3="1.97115"
                           zFract="0.27216341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.62803"
                           xFract="0.22478766"
                           y3="3.62922"
                           yFract="0.50109879"
                           z3="1.95133"
                           zFract="0.26942679"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61556"
                           xFract="0.22306588"
                           y3="5.25005"
                           yFract="0.72489232"
                           z3="7.17977"
                           zFract="0.99133534"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.07837"
                           xFract="0.9773347"
                           y3="3.53539"
                           yFract="0.48814336"
                           z3="3.6809"
                           zFract="0.50823442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.09511"
                           xFract="0.97964605"
                           y3="5.34889"
                           yFract="0.73853949"
                           z3="5.36918"
                           zFract="0.741341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78063"
                           xFract="0.24585766"
                           y3="3.49425"
                           yFract="0.48246302"
                           z3="5.37327"
                           zFract="0.74190572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.99198"
                           xFract="0.27503948"
                           y3="5.46022"
                           yFract="0.75391121"
                           z3="3.61534"
                           zFract="0.49918233"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.82242"
                           xFract="0.52777457"
                           y3="0.07801"
                           yFract="0.01077111"
                           z3="0.0739"
                           zFract="0.01020363"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.92811"
                           xFract="0.54236755"
                           y3="1.68671"
                           yFract="0.2328898"
                           z3="1.75493"
                           zFract="0.24230917"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53177"
                           xFract="0.76379036"
                           y3="7.18767"
                           yFract="0.99242612"
                           z3="2.15518"
                           zFract="0.29757306"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50242"
                           xFract="0.7597379"
                           y3="1.75264"
                           yFract="0.24199298"
                           z3="7.1306"
                           zFract="0.98454627"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70113"
                           xFract="0.51102765"
                           y3="0.12948"
                           yFract="0.01787775"
                           z3="3.76267"
                           zFract="0.51952469"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63922"
                           xFract="0.50247952"
                           y3="1.86581"
                           yFract="0.25761875"
                           z3="5.43495"
                           zFract="0.75042209"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55806"
                           xFract="0.76742031"
                           y3="0.08407"
                           yFract="0.01160783"
                           z3="5.25267"
                           zFract="0.72525407"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36766"
                           xFract="0.74113113"
                           y3="1.89083"
                           yFract="0.26107335"
                           z3="3.72467"
                           zFract="0.5142779"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58513"
                           xFract="0.49501113"
                           y3="3.56784"
                           yFract="0.49262384"
                           z3="7.17138"
                           zFract="0.99017691"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55732"
                           xFract="0.49117131"
                           y3="5.4896"
                           yFract="0.7579678"
                           z3="1.65344"
                           zFract="0.2282961"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42168"
                           xFract="0.74858986"
                           y3="3.64532"
                           yFract="0.50332177"
                           z3="1.6063"
                           zFract="0.22178732"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52944"
                           xFract="0.76346865"
                           y3="5.49484"
                           yFract="0.75869131"
                           z3="7.21164"
                           zFract="0.99573574"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61795"
                           xFract="0.4995427"
                           y3="3.59229"
                           yFract="0.49599974"
                           z3="3.34997"
                           zFract="0.46254179"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64897"
                           xFract="0.50382574"
                           y3="5.56861"
                           yFract="0.76887698"
                           z3="5.53416"
                           zFract="0.76412035"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39642"
                           xFract="0.74510212"
                           y3="3.55417"
                           yFract="0.49073638"
                           z3="5.59389"
                           zFract="0.77236748"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3721"
                           xFract="0.74174418"
                           y3="5.25528"
                           yFract="0.72561444"
                           z3="3.6267"
                           zFract="0.50075084"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8;s7;s2s6s10;s9s13;s8s12;s7s11s15;s3;s17;s10;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s20s22;s16s19;s2s10s13s18s26;s9s14;s8s11s16s18s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s10s13s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20104"
                           xFract="0.99427216"
                           y3="0.08709"
                           yFract="0.01202481"
                           z3="0.06005"
                           zFract="0.00829131"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15086"
                           xFract="0.98734364"
                           y3="1.87137"
                           yFract="0.25838644"
                           z3="1.87019"
                           zFract="0.25822351"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7081"
                           xFract="0.23584319"
                           y3="0.08365"
                           yFract="0.01154984"
                           z3="1.63744"
                           zFract="0.22608693"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76099"
                           xFract="0.2431459"
                           y3="1.87477"
                           yFract="0.25885589"
                           z3="0.1138"
                           zFract="0.01571275"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17098"
                           xFract="0.02360779"
                           y3="0.10395"
                           yFract="0.01435273"
                           z3="3.65106"
                           zFract="0.50411431"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19624"
                           xFract="0.99360941"
                           y3="1.76634"
                           yFract="0.24388459"
                           z3="5.36083"
                           zFract="0.74018809"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80741"
                           xFract="0.24955527"
                           y3="7.16167"
                           yFract="0.98883621"
                           z3="5.52788"
                           zFract="0.76325325"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86746"
                           xFract="0.25784657"
                           y3="1.79273"
                           yFract="0.24752835"
                           z3="3.55387"
                           zFract="0.49069496"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15971"
                           xFract="0.98856559"
                           y3="3.57022"
                           yFract="0.49295246"
                           z3="7.15843"
                           zFract="0.98838885"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23033"
                           xFract="0.99831633"
                           y3="5.53244"
                           yFract="0.76388287"
                           z3="1.9676"
                           zFract="0.27167325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.62247"
                           xFract="0.22401997"
                           y3="3.62665"
                           yFract="0.50074394"
                           z3="1.94195"
                           zFract="0.26813166"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6135"
                           xFract="0.22278145"
                           y3="5.25869"
                           yFract="0.72608527"
                           z3="7.18456"
                           zFract="0.99199671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.08616"
                           xFract="0.97841029"
                           y3="3.53422"
                           yFract="0.48798181"
                           z3="3.68547"
                           zFract="0.50886542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11076"
                           xFract="0.98180689"
                           y3="5.35404"
                           yFract="0.73925057"
                           z3="5.36886"
                           zFract="0.74129682"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77052"
                           xFract="0.24446174"
                           y3="3.50137"
                           yFract="0.4834461"
                           z3="5.37395"
                           zFract="0.74199961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9904"
                           xFract="0.27482132"
                           y3="5.45873"
                           yFract="0.75370548"
                           z3="3.62432"
                           zFract="0.50042223"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.80847"
                           xFract="0.52584845"
                           y3="0.08288"
                           yFract="0.01144352"
                           z3="0.07089"
                           zFract="0.00978802"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91957"
                           xFract="0.5411884"
                           y3="1.68255"
                           yFract="0.23231542"
                           z3="1.7522"
                           zFract="0.24193223"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51459"
                           xFract="0.76141826"
                           y3="7.17795"
                           yFract="0.99108405"
                           z3="2.15386"
                           zFract="0.2973908"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49875"
                           xFract="0.75923117"
                           y3="1.7730"
                           yFract="0.24480416"
                           z3="7.12761"
                           zFract="0.98413343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70175"
                           xFract="0.51111325"
                           y3="0.12211"
                           yFract="0.01686014"
                           z3="3.76065"
                           zFract="0.51924578"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63517"
                           xFract="0.50192033"
                           y3="1.84723"
                           yFract="0.25505335"
                           z3="5.43707"
                           zFract="0.75071481"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55629"
                           xFract="0.76717592"
                           y3="0.07999"
                           yFract="0.01104449"
                           z3="5.26122"
                           zFract="0.7264346"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37168"
                           xFract="0.74168619"
                           y3="1.88969"
                           yFract="0.26091595"
                           z3="3.72577"
                           zFract="0.51442978"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59443"
                           xFract="0.49629521"
                           y3="3.56704"
                           yFract="0.49251338"
                           z3="7.18529"
                           zFract="0.99209751"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56958"
                           xFract="0.49286409"
                           y3="5.47766"
                           yFract="0.75631921"
                           z3="1.65603"
                           zFract="0.22865371"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42738"
                           xFract="0.74937687"
                           y3="3.65033"
                           yFract="0.50401352"
                           z3="1.60212"
                           zFract="0.22121017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52295"
                           xFract="0.76257255"
                           y3="5.47567"
                           yFract="0.75604444"
                           z3="7.22071"
                           zFract="0.99698807"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6186"
                           xFract="0.49963245"
                           y3="3.59501"
                           yFract="0.4963753"
                           z3="3.35612"
                           zFract="0.46339094"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65472"
                           xFract="0.50461966"
                           y3="5.57019"
                           yFract="0.76909514"
                           z3="5.5248"
                           zFract="0.76282799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40579"
                           xFract="0.74639587"
                           y3="3.56579"
                           yFract="0.49234079"
                           z3="5.58319"
                           zFract="0.77089009"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36128"
                           xFract="0.74025022"
                           y3="5.26031"
                           yFract="0.72630895"
                           z3="3.6251"
                           zFract="0.50052993"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8;s7;s2s6s10;s9s13;s8s12;s7s11s15;s3;s17;s10;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s20s22;s16s19;s2s10s13s18s26;s9s14;s8s11s16s18s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.49">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22331"
                           xFract="0.99734706"
                           y3="0.08542"
                           yFract="0.01179423"
                           z3="0.04621"
                           zFract="0.00638037"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15922"
                           xFract="0.98849793"
                           y3="1.88537"
                           yFract="0.26031947"
                           z3="1.86673"
                           zFract="0.25774578"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71293"
                           xFract="0.23651009"
                           y3="0.08797"
                           yFract="0.01214632"
                           z3="1.63395"
                           zFract="0.22560505"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76352"
                           xFract="0.24349522"
                           y3="1.86722"
                           yFract="0.25781344"
                           z3="0.11261"
                           zFract="0.01554845"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17011"
                           xFract="0.02348767"
                           y3="0.09981"
                           yFract="0.01378111"
                           z3="3.64828"
                           zFract="0.50373047"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20187"
                           xFract="0.99438676"
                           y3="1.76897"
                           yFract="0.24424772"
                           z3="5.36243"
                           zFract="0.74040901"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80228"
                           xFract="0.24884695"
                           y3="7.16417"
                           yFract="0.9891814"
                           z3="5.52914"
                           zFract="0.76342723"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86119"
                           xFract="0.25698085"
                           y3="1.78514"
                           yFract="0.24648037"
                           z3="3.55345"
                           zFract="0.49063697"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15661"
                           xFract="0.98813756"
                           y3="3.57267"
                           yFract="0.49329074"
                           z3="7.17084"
                           zFract="0.99010235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22046"
                           xFract="0.99695355"
                           y3="5.53466"
                           yFract="0.76418939"
                           z3="1.9637"
                           zFract="0.27113476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61767"
                           xFract="0.22335722"
                           y3="3.62455"
                           yFract="0.50045399"
                           z3="1.93208"
                           zFract="0.26676888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6123"
                           xFract="0.22261576"
                           y3="5.26775"
                           yFract="0.72733622"
                           z3="7.18952"
                           zFract="0.99268156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.09455"
                           xFract="0.97956872"
                           y3="3.53386"
                           yFract="0.48793211"
                           z3="3.6895"
                           zFract="0.50942185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12685"
                           xFract="0.9840285"
                           y3="5.35961"
                           yFract="0.74001964"
                           z3="5.36831"
                           zFract="0.74122088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7611"
                           xFract="0.24316109"
                           y3="3.50891"
                           yFract="0.48448718"
                           z3="5.3744"
                           zFract="0.74206175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98822"
                           xFract="0.27452032"
                           y3="5.45751"
                           yFract="0.75353703"
                           z3="3.6331"
                           zFract="0.50163451"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.79426"
                           xFract="0.52388642"
                           y3="0.08681"
                           yFract="0.01198615"
                           z3="0.06708"
                           zFract="0.00926196"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90977"
                           xFract="0.53983528"
                           y3="1.67947"
                           yFract="0.23189015"
                           z3="1.75008"
                           zFract="0.24163952"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49789"
                           xFract="0.75911243"
                           y3="7.16867"
                           yFract="0.98980273"
                           z3="2.15114"
                           zFract="0.29701524"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49504"
                           xFract="0.75871892"
                           y3="1.79238"
                           yFract="0.24748002"
                           z3="7.12552"
                           zFract="0.98384486"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70111"
                           xFract="0.51102489"
                           y3="0.11393"
                           yFract="0.0157307"
                           z3="3.75781"
                           zFract="0.51885365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63049"
                           xFract="0.50127414"
                           y3="1.82918"
                           yFract="0.25256112"
                           z3="5.43944"
                           zFract="0.75104204"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55407"
                           xFract="0.7668694"
                           y3="0.07464"
                           yFract="0.0103058"
                           z3="5.27061"
                           zFract="0.72773111"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37575"
                           xFract="0.74224814"
                           y3="1.88892"
                           yFract="0.26080963"
                           z3="3.72593"
                           zFract="0.51445187"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6028"
                           xFract="0.49745089"
                           y3="3.56673"
                           yFract="0.49247058"
                           z3="7.1993"
                           zFract="0.99403191"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58133"
                           xFract="0.49448645"
                           y3="5.46612"
                           yFract="0.75472584"
                           z3="1.65885"
                           zFract="0.22904308"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43289"
                           xFract="0.75013766"
                           y3="3.65537"
                           yFract="0.50470941"
                           z3="1.59913"
                           zFract="0.22079734"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51636"
                           xFract="0.76166265"
                           y3="5.45776"
                           yFract="0.75357154"
                           z3="7.22975"
                           zFract="0.99823625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61908"
                           xFract="0.49969872"
                           y3="3.59753"
                           yFract="0.49672324"
                           z3="3.36302"
                           zFract="0.46434365"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66034"
                           xFract="0.50539563"
                           y3="5.57078"
                           yFract="0.7691766"
                           z3="5.51578"
                           zFract="0.76158256"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41412"
                           xFract="0.74754602"
                           y3="3.57784"
                           yFract="0.49400458"
                           z3="5.57146"
                           zFract="0.76927049"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35048"
                           xFract="0.73875903"
                           y3="5.26562"
                           yFract="0.72704212"
                           z3="3.62375"
                           zFract="0.50034353"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a20" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a10 a32" order="S"/>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;;s3s5;s6;;s4s8;s7;s2s6s10;s9s13;s8s12;s7s11s15;s3;s17;s10;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s20s22;s16s19;s2s10s13s18s26;s9s14;s8s11s16s18s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.50">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00141"
                           xFract="0.00019468"
                           y3="0.08314"
                           yFract="0.01147942"
                           z3="0.03253"
                           zFract="0.00449153"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16692"
                           xFract="0.9895611"
                           y3="1.89807"
                           yFract="0.262073"
                           z3="1.8632"
                           zFract="0.25725838"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71883"
                           xFract="0.23732472"
                           y3="0.09115"
                           yFract="0.01258539"
                           z3="1.63186"
                           zFract="0.22531648"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76637"
                           xFract="0.24388873"
                           y3="1.86038"
                           yFract="0.25686901"
                           z3="0.11057"
                           zFract="0.01526678"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16912"
                           xFract="0.02335098"
                           y3="0.09492"
                           yFract="0.01310593"
                           z3="3.64553"
                           zFract="0.50335077"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20852"
                           xFract="0.99530495"
                           y3="1.77187"
                           yFract="0.24464814"
                           z3="5.36465"
                           zFract="0.74071553"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79741"
                           xFract="0.24817453"
                           y3="7.16714"
                           yFract="0.98959147"
                           z3="5.53047"
                           zFract="0.76361086"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85554"
                           xFract="0.25620074"
                           y3="1.77808"
                           yFract="0.24550557"
                           z3="3.55319"
                           zFract="0.49060107"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15477"
                           xFract="0.98788351"
                           y3="3.57499"
                           yFract="0.49361107"
                           z3="7.18311"
                           zFract="0.99179651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21153"
                           xFract="0.99572055"
                           y3="5.53588"
                           yFract="0.76435784"
                           z3="1.95955"
                           zFract="0.27056175"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61378"
                           xFract="0.22282011"
                           y3="3.6230"
                           yFract="0.50023997"
                           z3="1.92194"
                           zFract="0.26536881"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61198"
                           xFract="0.22257158"
                           y3="5.27705"
                           yFract="0.7286203"
                           z3="7.19459"
                           zFract="0.99338159"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.10337"
                           xFract="0.98078653"
                           y3="3.53432"
                           yFract="0.48799562"
                           z3="3.6929"
                           zFract="0.5098913"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14305"
                           xFract="0.98626529"
                           y3="5.3655"
                           yFract="0.74083289"
                           z3="5.36758"
                           zFract="0.74112008"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75258"
                           xFract="0.2419847"
                           y3="3.51671"
                           yFract="0.48556415"
                           z3="5.37471"
                           zFract="0.74210455"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98547"
                           xFract="0.27414062"
                           y3="5.45652"
                           yFract="0.75340033"
                           z3="3.64151"
                           zFract="0.50279571"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.78006"
                           xFract="0.52192578"
                           y3="0.08971"
                           yFract="0.01238657"
                           z3="0.06256"
                           zFract="0.00863787"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89894"
                           xFract="0.53833995"
                           y3="1.67753"
                           yFract="0.23162229"
                           z3="1.74862"
                           zFract="0.24143793"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48194"
                           xFract="0.75691016"
                           y3="7.16005"
                           yFract="0.98861253"
                           z3="2.14705"
                           zFract="0.29645052"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49134"
                           xFract="0.75820805"
                           y3="1.81041"
                           yFract="0.24996949"
                           z3="7.1243"
                           zFract="0.98367641"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69925"
                           xFract="0.51076807"
                           y3="0.10512"
                           yFract="0.01451428"
                           z3="3.75424"
                           zFract="0.51836073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62531"
                           xFract="0.50055892"
                           y3="1.81203"
                           yFract="0.25019316"
                           z3="5.44202"
                           zFract="0.75139827"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55152"
                           xFract="0.76651731"
                           y3="0.06824"
                           yFract="0.00942213"
                           z3="5.28068"
                           zFract="0.72912151"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37976"
                           xFract="0.74280182"
                           y3="1.88846"
                           yFract="0.26074612"
                           z3="3.72518"
                           zFract="0.51434831"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61011"
                           xFract="0.49846021"
                           y3="3.56686"
                           yFract="0.49248853"
                           z3="7.21306"
                           zFract="0.9959318"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59233"
                           xFract="0.49600526"
                           y3="5.45516"
                           yFract="0.75321255"
                           z3="1.66185"
                           zFract="0.2294573"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43808"
                           xFract="0.75085426"
                           y3="3.66024"
                           yFract="0.50538183"
                           z3="1.5975"
                           zFract="0.22057228"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5098"
                           xFract="0.76075689"
                           y3="5.44149"
                           yFract="0.75132509"
                           z3="7.23851"
                           zFract="0.99944577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61935"
                           xFract="0.499736"
                           y3="3.59974"
                           yFract="0.49702838"
                           z3="3.37052"
                           zFract="0.4653792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66571"
                           xFract="0.50613709"
                           y3="5.57039"
                           yFract="0.76912275"
                           z3="5.50729"
                           zFract="0.76041032"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42128"
                           xFract="0.74853463"
                           y3="3.59008"
                           yFract="0.49569459"
                           z3="5.55895"
                           zFract="0.76754319"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33999"
                           xFract="0.73731064"
                           y3="5.27108"
                           yFract="0.727796"
                           z3="3.62269"
                           zFract="0.50019717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;s3;;;s3s5;s6;;s4s8;s7;s2s6s10;s9s13;s8s12;s7s11s15;s3s4;s17;s10;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s20s22;s16s19;s2s10s13s18s26;s9s14s25;s8s11s16s18s24s26s27;s7s12s16s25s28;s6s9s13s14s20s22s24s25s28s30;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02004"
                           xFract="0.00276699"
                           y3="0.08035"
                           yFract="0.0110942"
                           z3="0.01921"
                           zFract="0.00265239"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17382"
                           xFract="0.9905138"
                           y3="1.90925"
                           yFract="0.26361666"
                           z3="1.85963"
                           zFract="0.25676546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72565"
                           xFract="0.23826638"
                           y3="0.09315"
                           yFract="0.01286154"
                           z3="1.63121"
                           zFract="0.22522673"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76951"
                           xFract="0.24432228"
                           y3="1.85442"
                           yFract="0.2560461"
                           z3="0.10769"
                           zFract="0.01486913"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16794"
                           xFract="0.02318805"
                           y3="0.0894"
                           yFract="0.01234376"
                           z3="3.64279"
                           zFract="0.50297244"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21596"
                           xFract="0.99633222"
                           y3="1.77492"
                           yFract="0.24506926"
                           z3="5.36744"
                           zFract="0.74110075"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79292"
                           xFract="0.24755458"
                           y3="7.17049"
                           yFract="0.99005402"
                           z3="5.53177"
                           zFract="0.76379036"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8506"
                           xFract="0.25551866"
                           y3="1.77167"
                           yFract="0.24462052"
                           z3="3.55308"
                           zFract="0.49058588"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15421"
                           xFract="0.98780618"
                           y3="3.5772"
                           yFract="0.49391621"
                           z3="7.19497"
                           zFract="0.99343406"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20363"
                           xFract="0.99462977"
                           y3="5.53616"
                           yFract="0.7643965"
                           z3="1.9552"
                           zFract="0.26996114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61089"
                           xFract="0.22242108"
                           y3="3.62204"
                           yFract="0.50010742"
                           z3="1.91174"
                           zFract="0.26396046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61256"
                           xFract="0.22265166"
                           y3="5.28644"
                           yFract="0.72991681"
                           z3="7.19972"
                           zFract="0.99408991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.11245"
                           xFract="0.98204024"
                           y3="3.53562"
                           yFract="0.48817512"
                           z3="3.69564"
                           zFract="0.51026962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15907"
                           xFract="0.98847722"
                           y3="5.37161"
                           yFract="0.74167652"
                           z3="5.36671"
                           zFract="0.74099996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74508"
                           xFract="0.24094915"
                           y3="3.52463"
                           yFract="0.48665769"
                           z3="5.37493"
                           zFract="0.74213492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9822"
                           xFract="0.27368912"
                           y3="5.45574"
                           yFract="0.75329264"
                           z3="3.64938"
                           zFract="0.50388235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.76613"
                           xFract="0.52000242"
                           y3="0.09156"
                           yFract="0.012642"
                           z3="0.05742"
                           zFract="0.00792818"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88733"
                           xFract="0.53673692"
                           y3="1.67674"
                           yFract="0.23151321"
                           z3="1.74788"
                           zFract="0.24133576"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46699"
                           xFract="0.75484596"
                           y3="7.15225"
                           yFract="0.98753556"
                           z3="2.14166"
                           zFract="0.2957063"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48773"
                           xFract="0.75770961"
                           y3="1.82678"
                           yFract="0.25222975"
                           z3="7.1239"
                           zFract="0.98362118"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69628"
                           xFract="0.51035799"
                           y3="0.0959"
                           yFract="0.01324124"
                           z3="3.75003"
                           zFract="0.51777944"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61975"
                           xFract="0.49979123"
                           y3="1.79607"
                           yFract="0.24798951"
                           z3="5.44477"
                           zFract="0.75177797"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.54872"
                           xFract="0.7661307"
                           y3="0.06102"
                           yFract="0.00842524"
                           z3="5.29125"
                           zFract="0.73058094"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38367"
                           xFract="0.74334169"
                           y3="1.88822"
                           yFract="0.26071298"
                           z3="3.7236"
                           zFract="0.51413016"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61629"
                           xFract="0.4993135"
                           y3="3.56736"
                           yFract="0.49255757"
                           z3="7.22626"
                           zFract="0.99775437"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6024"
                           xFract="0.49739566"
                           y3="5.44493"
                           yFract="0.75180006"
                           z3="1.66501"
                           zFract="0.22989361"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44288"
                           xFract="0.75151701"
                           y3="3.66479"
                           yFract="0.50601006"
                           z3="1.59741"
                           zFract="0.22055985"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5034"
                           xFract="0.75987322"
                           y3="5.42712"
                           yFract="0.74934098"
                           z3="0.00424"
                           zFract="0.00058543"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61934"
                           xFract="0.49973462"
                           y3="3.60157"
                           yFract="0.49728106"
                           z3="3.3785"
                           zFract="0.46648102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67075"
                           xFract="0.50683298"
                           y3="5.56907"
                           yFract="0.7689405"
                           z3="5.49948"
                           zFract="0.75933197"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42721"
                           xFract="0.7493534"
                           y3="3.6023"
                           yFract="0.49738185"
                           z3="5.54589"
                           zFract="0.76573995"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33004"
                           xFract="0.73593681"
                           y3="5.27656"
                           yFract="0.72855264"
                           z3="3.62197"
                           zFract="0.50009776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;s3;;;s3s5;s6;;s4s8;s7;s2s6s10;s9s13;s8s12;s7s11s15;s3s4;s3s4s17;s10;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s20s22;s16s19;s2s10s13s18s26;s10s26s27;s8s11s16s18s24s26s27;s7s12s16s25;s6s9s13s14s20s22s24s25s30;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.52">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03646"
                           xFract="0.00503416"
                           y3="0.07715"
                           yFract="0.01065236"
                           z3="0.00643"
                           zFract="0.00088781"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17983"
                           xFract="0.99134363"
                           y3="1.91873"
                           yFract="0.2649256"
                           z3="1.85608"
                           zFract="0.2562753"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73321"
                           xFract="0.23931022"
                           y3="0.09397"
                           yFract="0.01297476"
                           z3="1.63198"
                           zFract="0.22533305"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7729"
                           xFract="0.24479035"
                           y3="1.8494"
                           yFract="0.25535297"
                           z3="0.10402"
                           zFract="0.0143624"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16648"
                           xFract="0.02298646"
                           y3="0.08339"
                           yFract="0.01151394"
                           z3="3.64008"
                           zFract="0.50259827"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22395"
                           xFract="0.99743542"
                           y3="1.77805"
                           yFract="0.24550143"
                           z3="5.37071"
                           zFract="0.74155225"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78893"
                           xFract="0.24700367"
                           y3="7.17414"
                           yFract="0.99055799"
                           z3="5.53296"
                           zFract="0.76395467"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84642"
                           xFract="0.25494151"
                           y3="1.7660"
                           yFract="0.24383765"
                           z3="3.55313"
                           zFract="0.49059278"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15492"
                           xFract="0.98790422"
                           y3="3.57934"
                           yFract="0.49421169"
                           z3="7.20619"
                           zFract="0.99498324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19683"
                           xFract="0.99369087"
                           y3="5.53559"
                           yFract="0.7643178"
                           z3="1.95074"
                           zFract="0.26934533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.60909"
                           xFract="0.22217255"
                           y3="3.6217"
                           yFract="0.50006048"
                           z3="1.90164"
                           zFract="0.26256592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61403"
                           xFract="0.22285463"
                           y3="5.29577"
                           yFract="0.73120503"
                           z3="7.20487"
                           zFract="0.99480098"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.12165"
                           xFract="0.98331051"
                           y3="3.53773"
                           yFract="0.48846645"
                           z3="3.6977"
                           zFract="0.51055406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17466"
                           xFract="0.99062979"
                           y3="5.37787"
                           yFract="0.74254086"
                           z3="5.36572"
                           zFract="0.74086327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73873"
                           xFract="0.24007238"
                           y3="3.53253"
                           yFract="0.48774847"
                           z3="5.37513"
                           zFract="0.74216254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97846"
                           xFract="0.27317272"
                           y3="5.45514"
                           yFract="0.75320979"
                           z3="3.65659"
                           zFract="0.50487786"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.75266"
                           xFract="0.51814257"
                           y3="0.09236"
                           yFract="0.01275246"
                           z3="0.0518"
                           zFract="0.0071522"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.87514"
                           xFract="0.5350538"
                           y3="1.67705"
                           yFract="0.23155602"
                           z3="1.74784"
                           zFract="0.24133023"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45318"
                           xFract="0.75293917"
                           y3="7.1454"
                           yFract="0.98658976"
                           z3="2.13505"
                           zFract="0.29479364"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48423"
                           xFract="0.75722635"
                           y3="1.8413"
                           yFract="0.25423457"
                           z3="7.12423"
                           zFract="0.98366674"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69231"
                           xFract="0.50980984"
                           y3="0.08644"
                           yFract="0.01193507"
                           z3="3.74529"
                           zFract="0.51712497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61393"
                           xFract="0.49898765"
                           y3="1.7815"
                           yFract="0.24597778"
                           z3="5.44761"
                           zFract="0.7521701"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.54578"
                           xFract="0.76572477"
                           y3="0.05319"
                           yFract="0.00734412"
                           z3="5.30217"
                           zFract="0.7320887"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3874"
                           xFract="0.7438567"
                           y3="1.88811"
                           yFract="0.26069779"
                           z3="3.7213"
                           zFract="0.51381259"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62128"
                           xFract="0.50000249"
                           y3="3.56816"
                           yFract="0.49266803"
                           z3="7.23865"
                           zFract="0.9994651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61142"
                           xFract="0.49864108"
                           y3="5.43553"
                           yFract="0.75050217"
                           z3="1.66829"
                           zFract="0.23034649"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4472"
                           xFract="0.75211349"
                           y3="3.66888"
                           yFract="0.50657478"
                           z3="1.59894"
                           zFract="0.2207711"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49723"
                           xFract="0.7590213"
                           y3="5.41482"
                           yFract="0.74764267"
                           z3="0.0118"
                           zFract="0.00162927"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61904"
                           xFract="0.4996932"
                           y3="3.60294"
                           yFract="0.49747022"
                           z3="3.38686"
                           zFract="0.46763532"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67538"
                           xFract="0.50747226"
                           y3="5.56687"
                           yFract="0.76863673"
                           z3="5.49245"
                           zFract="0.75836131"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43191"
                           xFract="0.75000235"
                           y3="3.61428"
                           yFract="0.49903597"
                           z3="5.53251"
                           zFract="0.76389253"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32081"
                           xFract="0.73466239"
                           y3="5.2820"
                           yFract="0.72930376"
                           z3="3.6216"
                           zFract="0.50004667"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a32" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
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                     <bond atomRefs2="a18 a24" order="S"/>
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                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;s3;;;s3s5;s6;;s4s8;s7;s2s6s10;s9s13;s8s12;s7s11s15;s3s4;s3s4s17;s10;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s20s22;s16s19;s2s10s13s18s26;s10s26s27;s8s11s16s18s24s26s27;s7s16s25;s6s9s13s14s20s22s24s25s30;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05054"
                           xFract="0.00697823"
                           y3="0.07361"
                           yFract="0.01016358"
                           z3="7.23687"
                           zFract="0.99921933"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18492"
                           xFract="0.99204642"
                           y3="1.92642"
                           yFract="0.26598738"
                           z3="1.8526"
                           zFract="0.2557948"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74135"
                           xFract="0.24043414"
                           y3="0.09364"
                           yFract="0.01292919"
                           z3="1.63412"
                           zFract="0.22562852"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77652"
                           xFract="0.24529018"
                           y3="1.84538"
                           yFract="0.25479791"
                           z3="0.09962"
                           zFract="0.01375487"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16468"
                           xFract="0.02273793"
                           y3="0.0770"
                           yFract="0.01063165"
                           z3="3.6374"
                           zFract="0.50222823"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23227"
                           xFract="0.9985842"
                           y3="1.78116"
                           yFract="0.24593084"
                           z3="5.37437"
                           zFract="0.7420576"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7855"
                           xFract="0.24653008"
                           y3="7.1780"
                           yFract="0.99109095"
                           z3="5.53396"
                           zFract="0.76409274"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84299"
                           xFract="0.25446792"
                           y3="1.7611"
                           yFract="0.24316109"
                           z3="3.55332"
                           zFract="0.49061902"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15685"
                           xFract="0.9881707"
                           y3="3.58144"
                           yFract="0.49450164"
                           z3="7.21659"
                           zFract="0.9964192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19112"
                           xFract="0.99290247"
                           y3="5.53428"
                           yFract="0.76413692"
                           z3="1.94621"
                           zFract="0.26871986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6084"
                           xFract="0.22207728"
                           y3="3.62199"
                           yFract="0.50010052"
                           z3="1.8918"
                           zFract="0.26120728"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61635"
                           xFract="0.22317496"
                           y3="5.30493"
                           yFract="0.73246979"
                           z3="7.2100"
                           zFract="0.9955093"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13085"
                           xFract="0.98458079"
                           y3="3.5406"
                           yFract="0.48886272"
                           z3="3.69908"
                           zFract="0.5107446"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18963"
                           xFract="0.99269674"
                           y3="5.38419"
                           yFract="0.74341348"
                           z3="5.36468"
                           zFract="0.74071967"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73357"
                           xFract="0.23935992"
                           y3="3.54032"
                           yFract="0.48882406"
                           z3="5.37537"
                           zFract="0.74219568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9743"
                           xFract="0.27259834"
                           y3="5.45468"
                           yFract="0.75314628"
                           z3="3.66308"
                           zFract="0.50577395"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.73978"
                           xFract="0.51636418"
                           y3="0.09213"
                           yFract="0.0127207"
                           z3="0.04582"
                           zFract="0.00632652"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.86255"
                           xFract="0.53331546"
                           y3="1.6784"
                           yFract="0.23174241"
                           z3="1.74849"
                           zFract="0.24141998"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44061"
                           xFract="0.75120359"
                           y3="7.13959"
                           yFract="0.98578755"
                           z3="2.12733"
                           zFract="0.29372771"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48089"
                           xFract="0.75676518"
                           y3="1.85389"
                           yFract="0.25597292"
                           z3="7.12517"
                           zFract="0.98379653"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68748"
                           xFract="0.50914295"
                           y3="0.07691"
                           yFract="0.01061923"
                           z3="3.7401"
                           zFract="0.51640837"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60797"
                           xFract="0.49816473"
                           y3="1.76844"
                           yFract="0.24417454"
                           z3="5.45049"
                           zFract="0.75256775"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.54276"
                           xFract="0.76530778"
                           y3="0.04499"
                           yFract="0.00621192"
                           z3="5.31327"
                           zFract="0.73362132"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39095"
                           xFract="0.74434686"
                           y3="1.88804"
                           yFract="0.26068812"
                           z3="3.71837"
                           zFract="0.51340803"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6251"
                           xFract="0.50052993"
                           y3="3.56919"
                           yFract="0.49281024"
                           z3="0.00756"
                           zFract="0.00104383"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61928"
                           xFract="0.49972634"
                           y3="5.42703"
                           yFract="0.74932855"
                           z3="1.67169"
                           zFract="0.23081594"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45103"
                           xFract="0.75264231"
                           y3="3.67239"
                           yFract="0.50705942"
                           z3="1.60215"
                           zFract="0.22121432"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49138"
                           xFract="0.75821357"
                           y3="5.40468"
                           yFract="0.74624261"
                           z3="0.01853"
                           zFract="0.0025585"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61841"
                           xFract="0.49960621"
                           y3="3.60382"
                           yFract="0.49759172"
                           z3="3.39549"
                           zFract="0.46882689"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67952"
                           xFract="0.50804388"
                           y3="5.56387"
                           yFract="0.76822251"
                           z3="5.48627"
                           zFract="0.75750802"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43541"
                           xFract="0.7504856"
                           y3="3.62588"
                           yFract="0.50063762"
                           z3="5.51904"
                           zFract="0.76203268"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31247"
                           xFract="0.73351086"
                           y3="5.28732"
                           yFract="0.73003831"
                           z3="3.62157"
                           zFract="0.50004253"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;;s3s5;s6;;s4s8;s7;s2s6s10;s9s13;s8s12;s7s11s15;s3s4;s3s4s17;s10;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s4s18;s16s19s25;s2s10s18s25s26;s10s25s26s27;s8s11s16s18s24s26s27;s7s16;s6s9s13s14s20s22s24s30;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.54">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06225"
                           xFract="0.00859507"
                           y3="0.06983"
                           yFract="0.00964167"
                           z3="7.22561"
                           zFract="0.99766463"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18908"
                           xFract="0.9926208"
                           y3="1.93228"
                           yFract="0.26679649"
                           z3="1.84922"
                           zFract="0.25532811"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74991"
                           xFract="0.24161604"
                           y3="0.09225"
                           yFract="0.01273727"
                           z3="1.63752"
                           zFract="0.22609797"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78032"
                           xFract="0.24581486"
                           y3="1.84236"
                           yFract="0.25438093"
                           z3="0.09456"
                           zFract="0.01305622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16251"
                           xFract="0.02243831"
                           y3="0.07036"
                           yFract="0.00971485"
                           z3="3.63476"
                           zFract="0.50186371"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24072"
                           xFract="0.99975092"
                           y3="1.78422"
                           yFract="0.24635334"
                           z3="5.37834"
                           zFract="0.74260575"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78271"
                           xFract="0.24614485"
                           y3="7.18202"
                           yFract="0.99164601"
                           z3="5.53468"
                           zFract="0.76419215"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8403"
                           xFract="0.2540965"
                           y3="1.7570"
                           yFract="0.24259498"
                           z3="3.55366"
                           zFract="0.49066596"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1599"
                           xFract="0.98859182"
                           y3="3.58352"
                           yFract="0.49478883"
                           z3="7.22603"
                           zFract="0.99772262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18649"
                           xFract="0.99226319"
                           y3="5.53232"
                           yFract="0.7638663"
                           z3="1.94167"
                           zFract="0.268093"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.60885"
                           xFract="0.22213941"
                           y3="3.62289"
                           yFract="0.50022478"
                           z3="1.88232"
                           zFract="0.25989834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6195"
                           xFract="0.22360989"
                           y3="5.31384"
                           yFract="0.73370002"
                           z3="7.21509"
                           zFract="0.99621209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13995"
                           xFract="0.98583726"
                           y3="3.54417"
                           yFract="0.48935564"
                           z3="3.69978"
                           zFract="0.51084125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20383"
                           xFract="0.99465739"
                           y3="5.3905"
                           yFract="0.74428473"
                           z3="5.3636"
                           zFract="0.74057055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72963"
                           xFract="0.23881592"
                           y3="3.54793"
                           yFract="0.4898748"
                           z3="5.37569"
                           zFract="0.74223986"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96976"
                           xFract="0.27197148"
                           y3="5.45431"
                           yFract="0.75309519"
                           z3="3.66879"
                           zFract="0.50656235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.72759"
                           xFract="0.51468107"
                           y3="0.09093"
                           yFract="0.01255502"
                           z3="0.03959"
                           zFract="0.00546633"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84973"
                           xFract="0.53154536"
                           y3="1.68069"
                           yFract="0.2320586"
                           z3="1.74977"
                           zFract="0.24159671"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42933"
                           xFract="0.74964612"
                           y3="7.13486"
                           yFract="0.98513446"
                           z3="2.11859"
                           zFract="0.29252095"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4777"
                           xFract="0.75632473"
                           y3="1.86456"
                           yFract="0.25744616"
                           z3="7.12664"
                           zFract="0.9839995"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68192"
                           xFract="0.50837526"
                           y3="0.06746"
                           yFract="0.00931443"
                           z3="3.73456"
                           zFract="0.51564344"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60196"
                           xFract="0.49733491"
                           y3="1.75695"
                           yFract="0.24258808"
                           z3="5.45333"
                           zFract="0.75295988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.53973"
                           xFract="0.76488942"
                           y3="0.03661"
                           yFract="0.00505487"
                           z3="5.32443"
                           zFract="0.73516222"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39428"
                           xFract="0.74480664"
                           y3="1.88793"
                           yFract="0.26067294"
                           z3="3.71493"
                           zFract="0.51293306"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62777"
                           xFract="0.50089858"
                           y3="3.5704"
                           yFract="0.49297731"
                           z3="0.01791"
                           zFract="0.00247289"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62595"
                           xFract="0.50064729"
                           y3="5.41944"
                           yFract="0.74828057"
                           z3="1.67519"
                           zFract="0.2312992"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45434"
                           xFract="0.75309933"
                           y3="3.67526"
                           yFract="0.50745569"
                           z3="1.60702"
                           zFract="0.22188673"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48589"
                           xFract="0.75745555"
                           y3="5.39671"
                           yFract="0.74514216"
                           z3="0.02431"
                           zFract="0.00335656"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61746"
                           xFract="0.49947504"
                           y3="3.60419"
                           yFract="0.49764281"
                           z3="3.40433"
                           zFract="0.47004746"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68315"
                           xFract="0.50854509"
                           y3="5.56011"
                           yFract="0.76770336"
                           z3="5.48097"
                           zFract="0.75677623"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43781"
                           xFract="0.75081698"
                           y3="3.63697"
                           yFract="0.50216886"
                           z3="5.50565"
                           zFract="0.76018388"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30509"
                           xFract="0.73249188"
                           y3="5.2925"
                           yFract="0.73075353"
                           z3="3.62185"
                           zFract="0.50008119"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;;s3s5;s6;;s4s8;s7;s2s6s10;s9s13;s8s12;s7s11s15;s3s4;s3s4s17;s10;s6s9;s8s18;s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s4s18;s16s19s25;s2s10s18s25s26;s10s25s26s27;s8s11s16s18s24s26s27;s7s16;s6s9s13s14s20s22s24s30;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07165"
                           xFract="0.00989296"
                           y3="0.06586"
                           yFract="0.00909351"
                           z3="7.21527"
                           zFract="0.99623695"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19234"
                           xFract="0.99307092"
                           y3="1.93632"
                           yFract="0.26735431"
                           z3="1.84596"
                           zFract="0.254878"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75875"
                           xFract="0.24283661"
                           y3="0.08987"
                           yFract="0.01240866"
                           z3="1.64209"
                           zFract="0.22672897"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78425"
                           xFract="0.24635749"
                           y3="1.84028"
                           yFract="0.25409374"
                           z3="0.08895"
                           zFract="0.01228163"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15993"
                           xFract="0.02208208"
                           y3="0.06355"
                           yFract="0.00877457"
                           z3="3.63215"
                           zFract="0.50150334"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00662"
                           xFract="0.00091405"
                           y3="1.78716"
                           yFract="0.24675928"
                           z3="5.38255"
                           zFract="0.74318704"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7806"
                           xFract="0.24585352"
                           y3="7.18612"
                           yFract="0.99221211"
                           z3="5.53506"
                           zFract="0.76424462"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83832"
                           xFract="0.25382311"
                           y3="1.75368"
                           yFract="0.24213658"
                           z3="3.55412"
                           zFract="0.49072947"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16395"
                           xFract="0.98915102"
                           y3="3.58562"
                           yFract="0.49507879"
                           z3="7.23442"
                           zFract="0.99888105"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18289"
                           xFract="0.99176613"
                           y3="5.52982"
                           yFract="0.76352112"
                           z3="1.93713"
                           zFract="0.26746615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61043"
                           xFract="0.22235756"
                           y3="3.62436"
                           yFract="0.50042775"
                           z3="1.87328"
                           zFract="0.25865016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62343"
                           xFract="0.22415252"
                           y3="5.32244"
                           yFract="0.73488745"
                           z3="7.22012"
                           zFract="0.9969066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.14891"
                           xFract="0.9870744"
                           y3="3.54837"
                           yFract="0.48993555"
                           z3="3.69983"
                           zFract="0.51084815"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21718"
                           xFract="0.99650067"
                           y3="5.39674"
                           yFract="0.74514631"
                           z3="5.36253"
                           zFract="0.74042281"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7269"
                           xFract="0.23843898"
                           y3="3.55531"
                           yFract="0.49089378"
                           z3="5.37614"
                           zFract="0.74230199"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96489"
                           xFract="0.27129907"
                           y3="5.45401"
                           yFract="0.75305377"
                           z3="3.67369"
                           zFract="0.50723891"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.71617"
                           xFract="0.51310427"
                           y3="0.08882"
                           yFract="0.01226368"
                           z3="0.03324"
                           zFract="0.00458956"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83679"
                           xFract="0.52975869"
                           y3="1.68384"
                           yFract="0.23249353"
                           z3="1.75163"
                           zFract="0.24185353"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41933"
                           xFract="0.74826538"
                           y3="7.1312"
                           yFract="0.98462912"
                           z3="2.10892"
                           zFract="0.29118578"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47467"
                           xFract="0.75590637"
                           y3="1.87335"
                           yFract="0.25865983"
                           z3="7.12853"
                           zFract="0.98426046"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67575"
                           xFract="0.50752334"
                           y3="0.05818"
                           yFract="0.00803311"
                           z3="3.72875"
                           zFract="0.51484123"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5960"
                           xFract="0.49651199"
                           y3="1.74703"
                           yFract="0.24121839"
                           z3="5.45607"
                           zFract="0.7533382"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.53673"
                           xFract="0.7644752"
                           y3="0.02819"
                           yFract="0.00389229"
                           z3="5.33554"
                           zFract="0.73669621"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3974"
                           xFract="0.74523743"
                           y3="1.88771"
                           yFract="0.26064256"
                           z3="3.71108"
                           zFract="0.51240148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62934"
                           xFract="0.50111536"
                           y3="3.57175"
                           yFract="0.49316371"
                           z3="0.02712"
                           zFract="0.00374455"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63139"
                           xFract="0.50139841"
                           y3="5.41277"
                           yFract="0.74735962"
                           z3="1.67879"
                           zFract="0.23179626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45715"
                           xFract="0.75348732"
                           y3="3.67742"
                           yFract="0.50775393"
                           z3="1.61351"
                           zFract="0.22278283"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4808"
                           xFract="0.75675276"
                           y3="5.39082"
                           yFract="0.74432891"
                           z3="0.02911"
                           zFract="0.00401932"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61617"
                           xFract="0.49929693"
                           y3="3.60406"
                           yFract="0.49762486"
                           z3="3.41334"
                           zFract="0.4712915"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68622"
                           xFract="0.50896897"
                           y3="5.55568"
                           yFract="0.76709169"
                           z3="5.47655"
                           zFract="0.75616594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4392"
                           xFract="0.7510089"
                           y3="3.64745"
                           yFract="0.50361587"
                           z3="5.49253"
                           zFract="0.75837236"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29875"
                           xFract="0.73161649"
                           y3="5.29752"
                           yFract="0.73144666"
                           z3="3.62241"
                           zFract="0.50015851"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8;s7;s2s10;s9s13;s6s8s12;s7s11s15;s3s4;s3s4s17;s10;s9;s8s18;s8s15s20s21;s20s21s22;s2s13s18s21s22s23;s4s18;s16s19s25;s2s10s13s18s25s26;s10s25s26s27;s8s11s16s18s24s26s27;s7s16;s9s13s14s20s22s24s30;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.56">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07882"
                           xFract="0.01088295"
                           y3="0.06177"
                           yFract="0.00852879"
                           z3="7.20593"
                           zFract="0.99494734"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19476"
                           xFract="0.99340506"
                           y3="1.9386"
                           yFract="0.26766912"
                           z3="1.84286"
                           zFract="0.25444997"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76773"
                           xFract="0.24407651"
                           y3="0.08661"
                           yFract="0.01195854"
                           z3="1.64768"
                           zFract="0.2275008"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78828"
                           xFract="0.24691392"
                           y3="1.83908"
                           yFract="0.25392805"
                           z3="0.08288"
                           zFract="0.01144352"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15693"
                           xFract="0.02166786"
                           y3="0.05669"
                           yFract="0.00782738"
                           z3="3.62957"
                           zFract="0.50114711"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01486"
                           xFract="0.00205177"
                           y3="1.78996"
                           yFract="0.24714588"
                           z3="5.3869"
                           zFract="0.74378766"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77919"
                           xFract="0.24565883"
                           y3="7.19027"
                           yFract="0.99278511"
                           z3="5.53504"
                           zFract="0.76424186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83697"
                           xFract="0.25363672"
                           y3="1.75113"
                           yFract="0.24178449"
                           z3="3.55471"
                           zFract="0.49081094"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16888"
                           xFract="0.98983172"
                           y3="3.58777"
                           yFract="0.49537565"
                           z3="7.24171"
                           zFract="0.99988761"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18026"
                           xFract="0.991403"
                           y3="5.52686"
                           yFract="0.76311242"
                           z3="1.93264"
                           zFract="0.2668462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6131"
                           xFract="0.22272622"
                           y3="3.62635"
                           yFract="0.50070252"
                           z3="1.86473"
                           zFract="0.25746963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62812"
                           xFract="0.22480008"
                           y3="5.3307"
                           yFract="0.73602794"
                           z3="7.22506"
                           zFract="0.99758869"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15765"
                           xFract="0.98828116"
                           y3="3.55313"
                           yFract="0.49059278"
                           z3="3.69925"
                           zFract="0.51076807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22961"
                           xFract="0.99821692"
                           y3="5.40286"
                           yFract="0.74599131"
                           z3="5.36151"
                           zFract="0.74028198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72536"
                           xFract="0.23822634"
                           y3="3.56244"
                           yFract="0.49187825"
                           z3="5.37674"
                           zFract="0.74238484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95975"
                           xFract="0.27058937"
                           y3="5.45374"
                           yFract="0.75301649"
                           z3="3.67778"
                           zFract="0.50780363"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70552"
                           xFract="0.51163379"
                           y3="0.08588"
                           yFract="0.01185774"
                           z3="0.02685"
                           zFract="0.00370727"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82381"
                           xFract="0.52796649"
                           y3="1.68774"
                           yFract="0.23303202"
                           z3="1.7540"
                           zFract="0.24218076"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41058"
                           xFract="0.74705724"
                           y3="7.1286"
                           yFract="0.98427012"
                           z3="2.09841"
                           zFract="0.28973463"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4718"
                           xFract="0.7555101"
                           y3="1.88037"
                           yFract="0.2596291"
                           z3="7.13075"
                           zFract="0.98456698"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6691"
                           xFract="0.50660516"
                           y3="0.04917"
                           yFract="0.00678907"
                           z3="3.72274"
                           zFract="0.51401141"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59018"
                           xFract="0.4957084"
                           y3="1.73866"
                           yFract="0.24006272"
                           z3="5.45864"
                           zFract="0.75369305"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.53379"
                           xFract="0.76406927"
                           y3="0.01988"
                           yFract="0.0027449"
                           z3="5.3465"
                           zFract="0.7382095"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40033"
                           xFract="0.74564199"
                           y3="1.88731"
                           yFract="0.26058733"
                           z3="3.70693"
                           zFract="0.51182847"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62988"
                           xFract="0.50118992"
                           y3="3.57321"
                           yFract="0.4933653"
                           z3="0.03518"
                           zFract="0.00485742"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63562"
                           xFract="0.50198246"
                           y3="5.40699"
                           yFract="0.74656156"
                           z3="1.6825"
                           zFract="0.23230852"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45947"
                           xFract="0.75380765"
                           y3="3.67888"
                           yFract="0.50795551"
                           z3="1.62154"
                           zFract="0.22389156"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47612"
                           xFract="0.75610657"
                           y3="5.38693"
                           yFract="0.74379181"
                           z3="0.03289"
                           zFract="0.00454123"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61455"
                           xFract="0.49907325"
                           y3="3.60344"
                           yFract="0.49753926"
                           z3="3.42248"
                           zFract="0.47255349"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68869"
                           xFract="0.50931001"
                           y3="5.55064"
                           yFract="0.7663958"
                           z3="5.4730"
                           zFract="0.75567578"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43969"
                           xFract="0.75107656"
                           y3="3.65726"
                           yFract="0.50497037"
                           z3="5.4798"
                           zFract="0.75661468"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29348"
                           xFract="0.73088884"
                           y3="5.30239"
                           yFract="0.73211908"
                           z3="3.6232"
                           zFract="0.50026759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8;s7;s2s10;s9s13;s6s8s12;s7s11s15;s3s4;s3s4s8s17;s10;s9;s8s18;s8s15s20s21;s20s21s22;s2s13s18s21s22s23;s4s18;s16s19s25;s2s10s13s18s25s26;s10s25s26s27;s8s11s16s18s24s26s27;s7s16;s9s13s14s20s22s24s30;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08388"
                           xFract="0.0115816"
                           y3="0.0576"
                           yFract="0.00795303"
                           z3="7.19766"
                           zFract="0.99380547"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19643"
                           xFract="0.99363564"
                           y3="1.93919"
                           yFract="0.26775058"
                           z3="1.83991"
                           zFract="0.25404265"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77675"
                           xFract="0.24532193"
                           y3="0.08258"
                           yFract="0.0114021"
                           z3="1.65418"
                           zFract="0.22839828"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79236"
                           xFract="0.24747726"
                           y3="1.83867"
                           yFract="0.25387144"
                           z3="0.07647"
                           zFract="0.01055847"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15349"
                           xFract="0.02119289"
                           y3="0.04984"
                           yFract="0.00688158"
                           z3="3.62705"
                           zFract="0.50079917"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02281"
                           xFract="0.00314945"
                           y3="1.79262"
                           yFract="0.24751316"
                           z3="5.39133"
                           zFract="0.74439933"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77849"
                           xFract="0.24556218"
                           y3="7.19443"
                           yFract="0.9933595"
                           z3="5.53458"
                           zFract="0.76417834"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8362"
                           xFract="0.2535304"
                           y3="1.74931"
                           yFract="0.2415332"
                           z3="3.55539"
                           zFract="0.49090483"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17453"
                           xFract="0.99061184"
                           y3="3.58999"
                           yFract="0.49568217"
                           z3="0.00535"
                           zFract="0.00073869"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17853"
                           xFract="0.99116413"
                           y3="5.52353"
                           yFract="0.76265263"
                           z3="1.92819"
                           zFract="0.26623177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61682"
                           xFract="0.22323985"
                           y3="3.62881"
                           yFract="0.50104218"
                           z3="1.8567"
                           zFract="0.2563609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63352"
                           xFract="0.22554568"
                           y3="5.3386"
                           yFract="0.73711872"
                           z3="7.2299"
                           zFract="0.99825696"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16616"
                           xFract="0.98945616"
                           y3="3.55836"
                           yFract="0.49131491"
                           z3="3.69808"
                           zFract="0.51060652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24109"
                           xFract="0.999802"
                           y3="5.40883"
                           yFract="0.74681561"
                           z3="5.36055"
                           zFract="0.74014943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72497"
                           xFract="0.23817249"
                           y3="3.56929"
                           yFract="0.49282405"
                           z3="5.37753"
                           zFract="0.74249392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95435"
                           xFract="0.26984377"
                           y3="5.45348"
                           yFract="0.75298059"
                           z3="3.68106"
                           zFract="0.50825651"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69567"
                           xFract="0.51027377"
                           y3="0.08219"
                           yFract="0.01134825"
                           z3="0.02053"
                           zFract="0.00283465"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81088"
                           xFract="0.5261812"
                           y3="1.6923"
                           yFract="0.23366164"
                           z3="1.75681"
                           zFract="0.24256875"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40305"
                           xFract="0.74601755"
                           y3="7.12704"
                           yFract="0.98405473"
                           z3="2.08715"
                           zFract="0.28817992"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46909"
                           xFract="0.75513592"
                           y3="1.88573"
                           yFract="0.26036918"
                           z3="7.13323"
                           zFract="0.9849094"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66207"
                           xFract="0.5056345"
                           y3="0.04049"
                           yFract="0.00559059"
                           z3="3.71659"
                           zFract="0.51316226"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58456"
                           xFract="0.49493243"
                           y3="1.73178"
                           yFract="0.23911277"
                           z3="5.4610"
                           zFract="0.7540189"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.53092"
                           xFract="0.763673"
                           y3="0.01178"
                           yFract="0.0016265"
                           z3="5.35725"
                           zFract="0.73969379"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40306"
                           xFract="0.74601893"
                           y3="1.8867"
                           yFract="0.26050311"
                           z3="3.70256"
                           zFract="0.51122509"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62948"
                           xFract="0.50113469"
                           y3="3.57475"
                           yFract="0.49357793"
                           z3="0.04208"
                           zFract="0.00581013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63867"
                           xFract="0.50240358"
                           y3="5.40208"
                           yFract="0.74588362"
                           z3="1.68632"
                           zFract="0.23283596"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46133"
                           xFract="0.75406447"
                           y3="3.67961"
                           yFract="0.50805631"
                           z3="1.63098"
                           zFract="0.22519497"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47186"
                           xFract="0.75551838"
                           y3="5.38487"
                           yFract="0.74350737"
                           z3="0.03567"
                           zFract="0.00492508"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61263"
                           xFract="0.49880815"
                           y3="3.60237"
                           yFract="0.49739152"
                           z3="3.43173"
                           zFract="0.47383067"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69056"
                           xFract="0.50956821"
                           y3="5.54503"
                           yFract="0.76562121"
                           z3="5.47028"
                           zFract="0.75530022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4394"
                           xFract="0.75103652"
                           y3="3.66634"
                           yFract="0.50622407"
                           z3="5.46758"
                           zFract="0.75492743"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28928"
                           xFract="0.73030894"
                           y3="5.30713"
                           yFract="0.73277355"
                           z3="3.62417"
                           zFract="0.50040152"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;s2;;s4s8;s7;s2s10;s13;s6s8s12;s7s11s15;s3s4;s3s4s8s17;s10;;s8s18;s8s15s20s21;s20s21s22;s2s13s18s21s22s23;s4s18;s16s19s25;s2s9s10s13s18s25s26;s9s10s25s26s27;s8s11s16s18s24s26s27;s7s16;s13s14s20s22s24s30;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.58">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08698"
                           xFract="0.01200963"
                           y3="0.05341"
                           yFract="0.0073745"
                           z3="7.19049"
                           zFract="0.99281549"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19741"
                           xFract="0.99377096"
                           y3="1.93819"
                           yFract="0.26761251"
                           z3="1.83713"
                           zFract="0.25365881"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78572"
                           xFract="0.24656045"
                           y3="0.07787"
                           yFract="0.01075178"
                           z3="1.66144"
                           zFract="0.22940069"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79646"
                           xFract="0.24804336"
                           y3="1.83896"
                           yFract="0.25391148"
                           z3="0.06981"
                           zFract="0.0096389"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14961"
                           xFract="0.02065716"
                           y3="0.04308"
                           yFract="0.0059482"
                           z3="3.62457"
                           zFract="0.50045675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03037"
                           xFract="0.00419329"
                           y3="1.79514"
                           yFract="0.2478611"
                           z3="5.39579"
                           zFract="0.74501514"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77849"
                           xFract="0.24556218"
                           y3="7.19854"
                           yFract="0.99392698"
                           z3="5.53364"
                           zFract="0.76404856"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83593"
                           xFract="0.25349312"
                           y3="1.74818"
                           yFract="0.24137718"
                           z3="3.55618"
                           zFract="0.49101391"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18077"
                           xFract="0.99147341"
                           y3="3.5923"
                           yFract="0.49600112"
                           z3="0.01041"
                           zFract="0.00143734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17763"
                           xFract="0.99103986"
                           y3="5.51991"
                           yFract="0.76215281"
                           z3="1.92379"
                           zFract="0.26562425"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.62154"
                           xFract="0.22389156"
                           y3="3.63166"
                           yFract="0.50143569"
                           z3="1.84923"
                           zFract="0.2553295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6396"
                           xFract="0.22638517"
                           y3="5.34614"
                           yFract="0.73815979"
                           z3="7.23463"
                           zFract="0.99891005"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17443"
                           xFract="0.99059803"
                           y3="3.56399"
                           yFract="0.49209226"
                           z3="3.69636"
                           zFract="0.51036904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00907"
                           xFract="0.00125233"
                           y3="5.4146"
                           yFract="0.7476123"
                           z3="5.35969"
                           zFract="0.74003069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72569"
                           xFract="0.23827191"
                           y3="3.57587"
                           yFract="0.49373257"
                           z3="5.37852"
                           zFract="0.74263061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94875"
                           xFract="0.26907056"
                           y3="5.45321"
                           yFract="0.75294331"
                           z3="3.68356"
                           zFract="0.5086017"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6866"
                           xFract="0.50902144"
                           y3="0.0778"
                           yFract="0.01074211"
                           z3="0.01435"
                           zFract="0.00198135"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79804"
                           xFract="0.52440834"
                           y3="1.69741"
                           yFract="0.23436719"
                           z3="1.75999"
                           zFract="0.24300782"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39664"
                           xFract="0.7451325"
                           y3="7.12646"
                           yFract="0.98397465"
                           z3="2.0752"
                           zFract="0.28652994"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46653"
                           xFract="0.75478245"
                           y3="1.88958"
                           yFract="0.26090076"
                           z3="7.1359"
                           zFract="0.98527806"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65477"
                           xFract="0.50462656"
                           y3="0.03219"
                           yFract="0.00444458"
                           z3="3.71036"
                           zFract="0.51230206"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57919"
                           xFract="0.49419098"
                           y3="1.72634"
                           yFract="0.23836165"
                           z3="5.46308"
                           zFract="0.7543061"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52813"
                           xFract="0.76328777"
                           y3="0.00399"
                           yFract="0.00055091"
                           z3="5.36771"
                           zFract="0.74113803"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40563"
                           xFract="0.74637378"
                           y3="1.88583"
                           yFract="0.26038298"
                           z3="3.69805"
                           zFract="0.51060238"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62823"
                           xFract="0.5009621"
                           y3="3.57635"
                           yFract="0.49379885"
                           z3="0.04785"
                           zFract="0.00660681"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64057"
                           xFract="0.50266592"
                           y3="5.39797"
                           yFract="0.74531614"
                           z3="1.69025"
                           zFract="0.23337858"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46277"
                           xFract="0.75426329"
                           y3="3.67966"
                           yFract="0.50806321"
                           z3="1.64171"
                           zFract="0.2266765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46803"
                           xFract="0.75498956"
                           y3="5.38449"
                           yFract="0.74345491"
                           z3="0.03749"
                           zFract="0.00517637"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61042"
                           xFract="0.49850301"
                           y3="3.60088"
                           yFract="0.49718579"
                           z3="3.44109"
                           zFract="0.47512304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6918"
                           xFract="0.50973942"
                           y3="5.53892"
                           yFract="0.76477758"
                           z3="5.46837"
                           zFract="0.7550365"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43842"
                           xFract="0.75090121"
                           y3="3.67465"
                           yFract="0.50737146"
                           z3="5.45596"
                           zFract="0.75332301"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28616"
                           xFract="0.72987815"
                           y3="5.31177"
                           yFract="0.73341421"
                           z3="3.62527"
                           zFract="0.5005534"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
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                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;s2;;s4s8;s7;s2s10;s7s12;s6s8s12s14;s7s11s14s15;s3s4;s3s4s8s17;s10;;s8s18;s8s15s20s21;s20s21s22;s2s13s18s21s22s23;s4s18;s11s16s19s25;s2s9s10s13s18s25s26;s9s10s19s25s26s27;s8s11s16s18s24s26s27;s7s16;s13s20s24s30;s10s13s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08825"
                           xFract="0.01218498"
                           y3="0.04923"
                           yFract="0.00679735"
                           z3="7.18445"
                           zFract="0.99198152"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19781"
                           xFract="0.99382619"
                           y3="1.9357"
                           yFract="0.2672687"
                           z3="1.83453"
                           zFract="0.25329982"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79456"
                           xFract="0.24778102"
                           y3="0.07258"
                           yFract="0.01002137"
                           z3="1.66935"
                           zFract="0.23049285"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80053"
                           xFract="0.24860532"
                           y3="1.83985"
                           yFract="0.25403437"
                           z3="0.0630"
                           zFract="0.00869862"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14529"
                           xFract="0.02006069"
                           y3="0.03647"
                           yFract="0.00503554"
                           z3="3.62215"
                           zFract="0.50012261"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03748"
                           xFract="0.00517499"
                           y3="1.79751"
                           yFract="0.24818834"
                           z3="5.40021"
                           zFract="0.74562542"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77916"
                           xFract="0.24565469"
                           y3="7.2026"
                           yFract="0.99448756"
                           z3="5.53221"
                           zFract="0.76385111"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83608"
                           xFract="0.25351383"
                           y3="1.74769"
                           yFract="0.24130952"
                           z3="3.55705"
                           zFract="0.49113403"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18745"
                           xFract="0.99239574"
                           y3="3.59473"
                           yFract="0.49633664"
                           z3="0.01439"
                           zFract="0.00198688"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17749"
                           xFract="0.99102053"
                           y3="5.51604"
                           yFract="0.76161846"
                           z3="1.91945"
                           zFract="0.26502501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6272"
                           xFract="0.22467306"
                           y3="3.63483"
                           yFract="0.50187338"
                           z3="1.84232"
                           zFract="0.25437541"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64631"
                           xFract="0.22731164"
                           y3="5.35332"
                           yFract="0.73915116"
                           z3="7.23923"
                           zFract="0.99954519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18243"
                           xFract="0.99170262"
                           y3="3.56995"
                           yFract="0.49291518"
                           z3="3.69411"
                           zFract="0.51005837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01862"
                           xFract="0.00257093"
                           y3="5.42015"
                           yFract="0.7483786"
                           z3="5.35897"
                           zFract="0.73993127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72747"
                           xFract="0.23851768"
                           y3="3.58216"
                           yFract="0.49460105"
                           z3="5.37971"
                           zFract="0.74279492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94297"
                           xFract="0.2682725"
                           y3="5.45289"
                           yFract="0.75289913"
                           z3="3.68529"
                           zFract="0.50884056"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67829"
                           xFract="0.50787405"
                           y3="0.07282"
                           yFract="0.01005451"
                           z3="0.00839"
                           zFract="0.00115844"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78534"
                           xFract="0.52265481"
                           y3="1.7030"
                           yFract="0.23513902"
                           z3="1.76347"
                           zFract="0.24348832"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39131"
                           xFract="0.74439657"
                           y3="7.12682"
                           yFract="0.98402435"
                           z3="2.06265"
                           zFract="0.28479712"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46411"
                           xFract="0.75444831"
                           y3="1.89206"
                           yFract="0.26124318"
                           z3="7.13872"
                           zFract="0.98566743"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6473"
                           xFract="0.50359516"
                           y3="0.02429"
                           yFract="0.0033538"
                           z3="3.70408"
                           zFract="0.51143496"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57415"
                           xFract="0.49349509"
                           y3="1.72225"
                           yFract="0.23779693"
                           z3="5.46486"
                           zFract="0.75455187"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5254"
                           xFract="0.76291083"
                           y3="7.23908"
                           yFract="0.99952448"
                           z3="5.37785"
                           zFract="0.7425381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40806"
                           xFract="0.7467093"
                           y3="1.88468"
                           yFract="0.2602242"
                           z3="3.69345"
                           zFract="0.50996724"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62624"
                           xFract="0.50068733"
                           y3="3.57799"
                           yFract="0.49402529"
                           z3="0.05254"
                           zFract="0.00725438"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64138"
                           xFract="0.50277776"
                           y3="5.39463"
                           yFract="0.74485497"
                           z3="1.6943"
                           zFract="0.23393778"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46381"
                           xFract="0.75440689"
                           y3="3.67905"
                           yFract="0.50797899"
                           z3="1.65355"
                           zFract="0.22831129"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46462"
                           xFract="0.75451873"
                           y3="5.38559"
                           yFract="0.74360679"
                           z3="0.03841"
                           zFract="0.0053034"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60792"
                           xFract="0.49815782"
                           y3="3.59901"
                           yFract="0.49692759"
                           z3="3.45054"
                           zFract="0.47642783"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6924"
                           xFract="0.50982227"
                           y3="5.53235"
                           yFract="0.76387044"
                           z3="5.4672"
                           zFract="0.75487496"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43687"
                           xFract="0.75068719"
                           y3="3.68218"
                           yFract="0.50841116"
                           z3="5.44501"
                           zFract="0.75181111"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28407"
                           xFract="0.72958957"
                           y3="5.31636"
                           yFract="0.73404796"
                           z3="3.62644"
                           zFract="0.50071494"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;s2;;s4s8;s7;s2s10;s7s12;s6s8s12s14;s7s11s14s15;s3s4;s3s4s8s17;s10;;s8s18;s8s15s20s21;;s2s13s18s21s22;s4s11s18;s11s16s19s25;s2s9s10s13s18s25s26;s9s10s19s25s26s27;s8s11s16s18s24s26s27;s7s16s23;s13s20s24s30;s10s13s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.60">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08787"
                           xFract="0.01213251"
                           y3="0.04508"
                           yFract="0.00622435"
                           z3="7.17954"
                           zFract="0.99130358"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19771"
                           xFract="0.99381238"
                           y3="1.93182"
                           yFract="0.26673298"
                           z3="1.83208"
                           zFract="0.25296154"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80319"
                           xFract="0.2489726"
                           y3="0.06681"
                           yFract="0.00922468"
                           z3="1.67779"
                           zFract="0.23165819"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80454"
                           xFract="0.24915899"
                           y3="1.84121"
                           yFract="0.25422215"
                           z3="0.05614"
                           zFract="0.00775144"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14055"
                           xFract="0.01940622"
                           y3="0.03006"
                           yFract="0.00415049"
                           z3="3.61978"
                           zFract="0.49979538"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04409"
                           xFract="0.00608766"
                           y3="1.79976"
                           yFract="0.248499"
                           z3="5.40455"
                           zFract="0.74622466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78049"
                           xFract="0.24583833"
                           y3="7.20657"
                           yFract="0.99503571"
                           z3="5.53027"
                           zFract="0.76358325"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83658"
                           xFract="0.25358287"
                           y3="1.7478"
                           yFract="0.24132471"
                           z3="3.55799"
                           zFract="0.49126382"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19444"
                           xFract="0.99336088"
                           y3="3.59727"
                           yFract="0.49668734"
                           z3="0.01734"
                           zFract="0.00239419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17802"
                           xFract="0.99109371"
                           y3="5.5120"
                           yFract="0.76106065"
                           z3="1.91515"
                           zFract="0.26443129"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63372"
                           xFract="0.22557329"
                           y3="3.63824"
                           yFract="0.50234421"
                           z3="1.83597"
                           zFract="0.25349864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65362"
                           xFract="0.22832096"
                           y3="5.36017"
                           yFract="0.74009696"
                           z3="0.00117"
                           zFract="0.00016155"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19017"
                           xFract="0.9927713"
                           y3="3.57617"
                           yFract="0.49377399"
                           z3="3.69138"
                           zFract="0.50968143"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02721"
                           xFract="0.00375698"
                           y3="5.42546"
                           yFract="0.74911177"
                           z3="5.3584"
                           zFract="0.73985257"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73024"
                           xFract="0.23890014"
                           y3="3.58818"
                           yFract="0.49543226"
                           z3="5.38111"
                           zFract="0.74298822"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93704"
                           xFract="0.26745372"
                           y3="5.45251"
                           yFract="0.75284666"
                           z3="3.68629"
                           zFract="0.50897864"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67072"
                           xFract="0.50682883"
                           y3="0.06729"
                           yFract="0.00929096"
                           z3="0.00273"
                           zFract="0.00037694"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77281"
                           xFract="0.52092475"
                           y3="1.70898"
                           yFract="0.2359647"
                           z3="1.7672"
                           zFract="0.24400333"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38696"
                           xFract="0.74379595"
                           y3="7.12807"
                           yFract="0.98419695"
                           z3="2.04956"
                           zFract="0.28298974"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46181"
                           xFract="0.75413074"
                           y3="1.89329"
                           yFract="0.26141301"
                           z3="7.14164"
                           zFract="0.9860706"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63973"
                           xFract="0.50254994"
                           y3="0.01683"
                           yFract="0.00232378"
                           z3="3.69779"
                           zFract="0.51056648"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56947"
                           xFract="0.4928489"
                           y3="1.71944"
                           yFract="0.23740895"
                           z3="5.46629"
                           zFract="0.75474931"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52274"
                           xFract="0.76254356"
                           y3="7.23207"
                           yFract="0.99855658"
                           z3="5.38762"
                           zFract="0.74388708"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41036"
                           xFract="0.74702687"
                           y3="1.88323"
                           yFract="0.26002399"
                           z3="3.68884"
                           zFract="0.50933073"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62361"
                           xFract="0.5003242"
                           y3="3.57968"
                           yFract="0.49425863"
                           z3="0.05619"
                           zFract="0.00775835"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64118"
                           xFract="0.50275015"
                           y3="5.3920"
                           yFract="0.74449184"
                           z3="1.69848"
                           zFract="0.23451493"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4645"
                           xFract="0.75450216"
                           y3="3.67783"
                           yFract="0.50781054"
                           z3="1.66634"
                           zFract="0.23007725"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46162"
                           xFract="0.75410451"
                           y3="5.3880"
                           yFract="0.74393954"
                           z3="0.03851"
                           zFract="0.00531721"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60518"
                           xFract="0.4977795"
                           y3="3.59682"
                           yFract="0.49662521"
                           z3="3.46008"
                           zFract="0.47774505"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69236"
                           xFract="0.50981674"
                           y3="5.52537"
                           yFract="0.76290669"
                           z3="5.46671"
                           zFract="0.7548073"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43486"
                           xFract="0.75040966"
                           y3="3.68889"
                           yFract="0.50933763"
                           z3="5.43479"
                           zFract="0.7504"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.2830"
                           xFract="0.72944184"
                           y3="5.32093"
                           yFract="0.73467896"
                           z3="3.62763"
                           zFract="0.50087925"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;s2;;s4s8;s11;s2s10;s7;s6s8s14;s7s11s14s15;s3s4;s3s4s8s17;s10;;s8s18;s8s15s20s21;;s2s13s18s21s22;s4s11s12s18;s11s12s16s19s25;s2s9s10s13s18s25s26;s9s10s19s25s26s27;s8s11s15s16s18s24s26s27;s7s16s23;s13s20s24s30;s10s13s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0860"
                           xFract="0.01187431"
                           y3="0.0410"
                           yFract="0.00566101"
                           z3="7.17578"
                           zFract="0.99078443"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1972"
                           xFract="0.99374196"
                           y3="1.92669"
                           yFract="0.26602466"
                           z3="1.82979"
                           zFract="0.25264535"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81157"
                           xFract="0.25012965"
                           y3="0.06064"
                           yFract="0.00837277"
                           z3="1.68665"
                           zFract="0.23288152"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80844"
                           xFract="0.24969748"
                           y3="1.84297"
                           yFract="0.25446516"
                           z3="0.0493"
                           zFract="0.00680702"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13539"
                           xFract="0.01869376"
                           y3="0.02391"
                           yFract="0.00330134"
                           z3="3.61748"
                           zFract="0.49947781"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05014"
                           xFract="0.006923"
                           y3="1.80189"
                           yFract="0.2487931"
                           z3="5.40876"
                           zFract="0.74680595"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78242"
                           xFract="0.24610481"
                           y3="7.21044"
                           yFract="0.99557005"
                           z3="5.52783"
                           zFract="0.76324635"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83735"
                           xFract="0.25368918"
                           y3="1.74846"
                           yFract="0.24141584"
                           z3="3.55901"
                           zFract="0.49140465"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20161"
                           xFract="0.99435086"
                           y3="3.59993"
                           yFract="0.49705462"
                           z3="0.01932"
                           zFract="0.00266758"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17917"
                           xFract="0.9912525"
                           y3="5.50783"
                           yFract="0.76048488"
                           z3="1.9109"
                           zFract="0.26384448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64105"
                           xFract="0.22658537"
                           y3="3.64182"
                           yFract="0.50283851"
                           z3="1.83018"
                           zFract="0.2526992"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66148"
                           xFract="0.22940621"
                           y3="5.3667"
                           yFract="0.74099858"
                           z3="0.00546"
                           zFract="0.00075388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19764"
                           xFract="0.99380271"
                           y3="3.58259"
                           yFract="0.49466043"
                           z3="3.68821"
                           zFract="0.50924374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03487"
                           xFract="0.00481462"
                           y3="5.43049"
                           yFract="0.74980628"
                           z3="5.35801"
                           zFract="0.73979872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73395"
                           xFract="0.23941239"
                           y3="3.59394"
                           yFract="0.49622756"
                           z3="5.38272"
                           zFract="0.74321052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93099"
                           xFract="0.26661838"
                           y3="5.45207"
                           yFract="0.75278591"
                           z3="3.68658"
                           zFract="0.50901868"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66386"
                           xFract="0.50588165"
                           y3="0.06131"
                           yFract="0.00846528"
                           z3="7.23992"
                           zFract="0.99964046"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76048"
                           xFract="0.5192223"
                           y3="1.7153"
                           yFract="0.23683732"
                           z3="1.7711"
                           zFract="0.24454182"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38352"
                           xFract="0.74332097"
                           y3="7.13017"
                           yFract="0.9844869"
                           z3="2.03598"
                           zFract="0.28111471"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45963"
                           xFract="0.75382974"
                           y3="1.89343"
                           yFract="0.26143234"
                           z3="7.14464"
                           zFract="0.98648482"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63215"
                           xFract="0.50150334"
                           y3="0.0098"
                           yFract="0.00135312"
                           z3="3.69152"
                           zFract="0.50970076"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56521"
                           xFract="0.49226071"
                           y3="1.71784"
                           yFract="0.23718803"
                           z3="5.46734"
                           zFract="0.75489429"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52012"
                           xFract="0.7621818"
                           y3="7.22552"
                           yFract="0.9976522"
                           z3="5.39697"
                           zFract="0.74517806"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41255"
                           xFract="0.74732925"
                           y3="1.88147"
                           yFract="0.25978098"
                           z3="3.68426"
                           zFract="0.50869835"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62045"
                           xFract="0.49988788"
                           y3="3.58141"
                           yFract="0.4944975"
                           z3="0.05886"
                           zFract="0.008127"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64003"
                           xFract="0.50259136"
                           y3="5.39001"
                           yFract="0.74421707"
                           z3="1.70281"
                           zFract="0.23511279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46487"
                           xFract="0.75455325"
                           y3="3.67606"
                           yFract="0.50756615"
                           z3="1.67992"
                           zFract="0.23195229"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45902"
                           xFract="0.75374552"
                           y3="5.39153"
                           yFract="0.74442694"
                           z3="0.03788"
                           zFract="0.00523022"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60221"
                           xFract="0.49736943"
                           y3="3.59434"
                           yFract="0.49628279"
                           z3="3.46973"
                           zFract="0.47907746"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69166"
                           xFract="0.50972009"
                           y3="5.51803"
                           yFract="0.76189323"
                           z3="5.46685"
                           zFract="0.75482663"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43246"
                           xFract="0.75007829"
                           y3="3.69478"
                           yFract="0.51015088"
                           z3="5.42533"
                           zFract="0.74909382"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.2829"
                           xFract="0.72942803"
                           y3="5.32553"
                           yFract="0.7353141"
                           z3="3.62879"
                           zFract="0.50103942"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;s2;s9;s4s8;s11;s2s10;s7;s6s8s14;s7s11s14s15;;s3s4s8;s10;s17;s8s18;s8s15s17s20s21;;s2s13s18s21s22;s4s11s12s18;s11s12s16s19s25;s2s9s10s13s18s25s26;s9s10s19s25s26s27;s8s11s15s16s18s24s26s27;s7s16s23;s13s20s24s29s30;s10s13s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.62">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08279"
                           xFract="0.0114311"
                           y3="0.03701"
                           yFract="0.0051101"
                           z3="7.17315"
                           zFract="0.9904213"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19639"
                           xFract="0.99363012"
                           y3="1.9204"
                           yFract="0.26515618"
                           z3="1.82764"
                           zFract="0.25234849"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81964"
                           xFract="0.2512439"
                           y3="0.05415"
                           yFract="0.00747668"
                           z3="1.69583"
                           zFract="0.23414903"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81219"
                           xFract="0.25021526"
                           y3="1.84501"
                           yFract="0.25474683"
                           z3="0.04258"
                           zFract="0.00587917"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12982"
                           xFract="0.01792469"
                           y3="0.01805"
                           yFract="0.00249223"
                           z3="3.61524"
                           zFract="0.49916852"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05561"
                           xFract="0.00767826"
                           y3="1.80392"
                           yFract="0.24907339"
                           z3="5.41279"
                           zFract="0.74736238"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78489"
                           xFract="0.24644585"
                           y3="7.21418"
                           yFract="0.99608645"
                           z3="5.52489"
                           zFract="0.76284041"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83831"
                           xFract="0.25382173"
                           y3="1.74963"
                           yFract="0.24157738"
                           z3="3.56008"
                           zFract="0.49155239"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20881"
                           xFract="0.99534499"
                           y3="3.6027"
                           yFract="0.49743708"
                           z3="0.02039"
                           zFract="0.00281532"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18086"
                           xFract="0.99148584"
                           y3="5.50356"
                           yFract="0.75989531"
                           z3="1.90668"
                           zFract="0.26326181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64909"
                           xFract="0.22769548"
                           y3="3.64549"
                           yFract="0.50334524"
                           z3="1.82494"
                           zFract="0.25197569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66986"
                           xFract="0.23056327"
                           y3="5.37294"
                           yFract="0.74186016"
                           z3="0.00956"
                           zFract="0.00131998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20485"
                           xFract="0.99479822"
                           y3="3.58915"
                           yFract="0.49556619"
                           z3="3.68465"
                           zFract="0.5087522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04162"
                           xFract="0.00574662"
                           y3="5.43523"
                           yFract="0.75046075"
                           z3="5.35782"
                           zFract="0.73977249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73852"
                           xFract="0.24004339"
                           y3="3.59944"
                           yFract="0.49698696"
                           z3="5.38455"
                           zFract="0.74346319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92483"
                           xFract="0.26576785"
                           y3="5.45153"
                           yFract="0.75271135"
                           z3="3.68619"
                           zFract="0.50896483"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65767"
                           xFract="0.50502698"
                           y3="0.05493"
                           yFract="0.00758437"
                           z3="7.23498"
                           zFract="0.99895837"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74835"
                           xFract="0.51754747"
                           y3="1.72186"
                           yFract="0.23774309"
                           z3="1.77513"
                           zFract="0.24509826"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38092"
                           xFract="0.74296198"
                           y3="7.13305"
                           yFract="0.98488455"
                           z3="2.02197"
                           zFract="0.2791803"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45756"
                           xFract="0.75354393"
                           y3="1.89259"
                           yFract="0.26131636"
                           z3="7.14771"
                           zFract="0.98690871"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62466"
                           xFract="0.50046917"
                           y3="0.00323"
                           yFract="0.00044598"
                           z3="3.68529"
                           zFract="0.50884056"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5614"
                           xFract="0.49173465"
                           y3="1.71737"
                           yFract="0.23712314"
                           z3="5.4680"
                           zFract="0.75498542"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51752"
                           xFract="0.76182281"
                           y3="7.21946"
                           yFract="0.99681547"
                           z3="5.40588"
                           zFract="0.7464083"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41466"
                           xFract="0.74762058"
                           y3="1.87939"
                           yFract="0.25949379"
                           z3="3.67975"
                           zFract="0.50807564"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61687"
                           xFract="0.49939358"
                           y3="3.58318"
                           yFract="0.49474189"
                           z3="0.06061"
                           zFract="0.00836863"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63804"
                           xFract="0.5023166"
                           y3="5.38862"
                           yFract="0.74402515"
                           z3="1.70728"
                           zFract="0.23572997"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46495"
                           xFract="0.75456429"
                           y3="3.6738"
                           yFract="0.5072541"
                           z3="1.69411"
                           zFract="0.23391155"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4568"
                           xFract="0.75343899"
                           y3="5.39598"
                           yFract="0.74504137"
                           z3="0.03661"
                           zFract="0.00505487"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59906"
                           xFract="0.49693449"
                           y3="3.59164"
                           yFract="0.49590999"
                           z3="3.47947"
                           zFract="0.48042229"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69031"
                           xFract="0.50953369"
                           y3="5.51038"
                           yFract="0.76083697"
                           z3="5.46753"
                           zFract="0.75492052"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42977"
                           xFract="0.74970687"
                           y3="3.69981"
                           yFract="0.51084539"
                           z3="5.41667"
                           zFract="0.74789811"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28373"
                           xFract="0.72954263"
                           y3="5.33021"
                           yFract="0.73596028"
                           z3="3.62987"
                           zFract="0.50118854"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;s2;s9;s4s8;s11;s2s10;s7;s6s8s14;s7s11s14s15;;s3s4s8;s10;s17;s3s8s18;s8s15s17s20s21;;s2s13s18s21s22;s4s11s12s18;s11s12s16s19s25;s2s9s10s13s18s24s25s26;s9s10s19s25s26s27;s8s11s15s16s18s24s26s27;s7s16s23;s13s20s24s29s30;s10s13s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07842"
                           xFract="0.01082772"
                           y3="0.03313"
                           yFract="0.00457437"
                           z3="7.17162"
                           zFract="0.99021004"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19534"
                           xFract="0.99348514"
                           y3="1.91309"
                           yFract="0.26414686"
                           z3="1.82561"
                           zFract="0.2520682"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82735"
                           xFract="0.25230845"
                           y3="0.04743"
                           yFract="0.00654882"
                           z3="1.70523"
                           zFract="0.23544692"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81577"
                           xFract="0.25070956"
                           y3="1.84724"
                           yFract="0.25505473"
                           z3="0.03604"
                           zFract="0.00497617"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12388"
                           xFract="0.01710453"
                           y3="0.01253"
                           yFract="0.00173006"
                           z3="3.61307"
                           zFract="0.4988689"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06048"
                           xFract="0.00835068"
                           y3="1.80587"
                           yFract="0.24934263"
                           z3="5.41663"
                           zFract="0.74789259"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78784"
                           xFract="0.24685317"
                           y3="7.21778"
                           yFract="0.99658351"
                           z3="5.5215"
                           zFract="0.76237234"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83939"
                           xFract="0.25397085"
                           y3="1.75125"
                           yFract="0.24180106"
                           z3="3.56121"
                           zFract="0.49170842"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21595"
                           xFract="0.99633084"
                           y3="3.60559"
                           yFract="0.49783611"
                           z3="0.02065"
                           zFract="0.00285122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18304"
                           xFract="0.99178684"
                           y3="5.49923"
                           yFract="0.75929745"
                           z3="1.90248"
                           zFract="0.2626819"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.65777"
                           xFract="0.22889396"
                           y3="3.64916"
                           yFract="0.50385197"
                           z3="1.82025"
                           zFract="0.25132813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6787"
                           xFract="0.23178384"
                           y3="5.37893"
                           yFract="0.74268722"
                           z3="0.01346"
                           zFract="0.00185847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21182"
                           xFract="0.99576059"
                           y3="3.59577"
                           yFract="0.49648023"
                           z3="3.68074"
                           zFract="0.50821233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04749"
                           xFract="0.00655711"
                           y3="5.43966"
                           yFract="0.75107242"
                           z3="5.35785"
                           zFract="0.73977663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74391"
                           xFract="0.2407876"
                           y3="3.60468"
                           yFract="0.49771047"
                           z3="5.38657"
                           zFract="0.7437421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9186"
                           xFract="0.26490765"
                           y3="5.45089"
                           yFract="0.75262298"
                           z3="3.68516"
                           zFract="0.50882261"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6521"
                           xFract="0.50425791"
                           y3="0.04822"
                           yFract="0.0066579"
                           z3="7.23047"
                           zFract="0.99833566"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73646"
                           xFract="0.51590578"
                           y3="1.72863"
                           yFract="0.23867784"
                           z3="1.77924"
                           zFract="0.24566574"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3791"
                           xFract="0.74271069"
                           y3="7.13666"
                           yFract="0.985383"
                           z3="2.00757"
                           zFract="0.27719204"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45559"
                           xFract="0.75327193"
                           y3="1.89089"
                           yFract="0.26108163"
                           z3="7.15082"
                           zFract="0.98733812"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61731"
                           xFract="0.49945433"
                           y3="7.23962"
                           yFract="0.99959903"
                           z3="3.67914"
                           zFract="0.50799141"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5581"
                           xFract="0.49127901"
                           y3="1.71797"
                           yFract="0.23720598"
                           z3="5.46824"
                           zFract="0.75501855"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51493"
                           xFract="0.7614652"
                           y3="7.21391"
                           yFract="0.99604917"
                           z3="5.41433"
                           zFract="0.74757502"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41669"
                           xFract="0.74790087"
                           y3="1.87698"
                           yFract="0.25916103"
                           z3="3.67534"
                           zFract="0.50746673"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61298"
                           xFract="0.49885648"
                           y3="3.58499"
                           yFract="0.4949918"
                           z3="0.0615"
                           zFract="0.00849151"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63528"
                           xFract="0.50193551"
                           y3="5.38777"
                           yFract="0.74390779"
                           z3="1.71191"
                           zFract="0.23636925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46476"
                           xFract="0.75453806"
                           y3="3.6711"
                           yFract="0.5068813"
                           z3="1.70874"
                           zFract="0.23593156"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45495"
                           xFract="0.75318356"
                           y3="5.40119"
                           yFract="0.74576073"
                           z3="0.03481"
                           zFract="0.00480634"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59576"
                           xFract="0.49647885"
                           y3="3.58876"
                           yFract="0.49551234"
                           z3="3.48932"
                           zFract="0.48178232"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68833"
                           xFract="0.50926031"
                           y3="5.50245"
                           yFract="0.75974205"
                           z3="5.46871"
                           zFract="0.75508345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42687"
                           xFract="0.74930646"
                           y3="3.7040"
                           yFract="0.51142392"
                           z3="5.40883"
                           zFract="0.74681561"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28543"
                           xFract="0.72977735"
                           y3="5.3350"
                           yFract="0.73662165"
                           z3="3.63083"
                           zFract="0.50132109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;s2;s9;s4s8;s11;s2s10;s7;s6s8s14;s7s11s14s15;;s3s4s8;s10;s17;s7s16s19;s8s15s17s20;s21;s2s13s18s22;s4s11s12s18;s11s12s16s19s25;s2s9s10s13s18s24s25s26;s9s10s19s25s26s27;s8s11s15s16s18s24s26s27;s7s16s21s23;s13s20s24s29s30;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.64">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07304"
                           xFract="0.01008488"
                           y3="0.02939"
                           yFract="0.00405798"
                           z3="7.17117"
                           zFract="0.99014791"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19415"
                           xFract="0.99332084"
                           y3="1.90486"
                           yFract="0.26301052"
                           z3="1.8237"
                           zFract="0.25180448"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83465"
                           xFract="0.25331639"
                           y3="0.04053"
                           yFract="0.00559612"
                           z3="1.71477"
                           zFract="0.23676414"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81912"
                           xFract="0.25117211"
                           y3="1.84957"
                           yFract="0.25537644"
                           z3="0.02976"
                           zFract="0.00410906"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11756"
                           xFract="0.01623191"
                           y3="0.00737"
                           yFract="0.0010176"
                           z3="3.61098"
                           zFract="0.49858033"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06473"
                           xFract="0.00893749"
                           y3="1.80775"
                           yFract="0.24960221"
                           z3="5.42022"
                           zFract="0.74838827"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7912"
                           xFract="0.2473171"
                           y3="7.22122"
                           yFract="0.99705848"
                           z3="5.51766"
                           zFract="0.76184214"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84051"
                           xFract="0.2541255"
                           y3="1.7533"
                           yFract="0.24208411"
                           z3="3.56239"
                           zFract="0.49187134"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22292"
                           xFract="0.99729321"
                           y3="3.60859"
                           yFract="0.49825033"
                           z3="0.02016"
                           zFract="0.00278356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18563"
                           xFract="0.99214445"
                           y3="5.49489"
                           yFract="0.75869821"
                           z3="1.89829"
                           zFract="0.26210338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66702"
                           xFract="0.23017114"
                           y3="3.65277"
                           yFract="0.50435042"
                           z3="1.81608"
                           zFract="0.25075236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68796"
                           xFract="0.2330624"
                           y3="5.38468"
                           yFract="0.74348114"
                           z3="0.01711"
                           zFract="0.00236244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21853"
                           xFract="0.99668707"
                           y3="3.60241"
                           yFract="0.49739704"
                           z3="3.67651"
                           zFract="0.50762828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05251"
                           xFract="0.00725023"
                           y3="5.44376"
                           yFract="0.75163852"
                           z3="5.35813"
                           zFract="0.73981529"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75003"
                           xFract="0.24163261"
                           y3="3.60969"
                           yFract="0.49840221"
                           z3="5.38878"
                           zFract="0.74404724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91232"
                           xFract="0.26404055"
                           y3="5.45014"
                           yFract="0.75251943"
                           z3="3.68351"
                           zFract="0.50859479"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64713"
                           xFract="0.50357168"
                           y3="0.04128"
                           yFract="0.00569967"
                           z3="7.2264"
                           zFract="0.9977737"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72482"
                           xFract="0.51429861"
                           y3="1.73554"
                           yFract="0.23963193"
                           z3="1.78336"
                           zFract="0.2462346"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37797"
                           xFract="0.74255467"
                           y3="7.14095"
                           yFract="0.98597533"
                           z3="1.99286"
                           zFract="0.27516098"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4537"
                           xFract="0.75301097"
                           y3="1.88845"
                           yFract="0.26074473"
                           z3="7.15398"
                           zFract="0.98777443"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61018"
                           xFract="0.49846987"
                           y3="7.23394"
                           yFract="0.99881478"
                           z3="3.67309"
                           zFract="0.50715607"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55533"
                           xFract="0.49089654"
                           y3="1.71954"
                           yFract="0.23742275"
                           z3="5.46806"
                           zFract="0.7549937"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51233"
                           xFract="0.76110621"
                           y3="7.2089"
                           yFract="0.99535742"
                           z3="5.42227"
                           zFract="0.74867132"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41867"
                           xFract="0.74817426"
                           y3="1.87424"
                           yFract="0.25878271"
                           z3="3.67109"
                           zFract="0.50687992"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60889"
                           xFract="0.49829176"
                           y3="3.58685"
                           yFract="0.49524862"
                           z3="0.06159"
                           zFract="0.00850394"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63187"
                           xFract="0.50146468"
                           y3="5.3874"
                           yFract="0.7438567"
                           z3="1.71668"
                           zFract="0.23702786"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46433"
                           xFract="0.75447869"
                           y3="3.66804"
                           yFract="0.5064588"
                           z3="1.72365"
                           zFract="0.23799024"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45346"
                           xFract="0.75297783"
                           y3="5.40697"
                           yFract="0.7465588"
                           z3="0.03257"
                           zFract="0.00449705"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59234"
                           xFract="0.49600664"
                           y3="3.58578"
                           yFract="0.49510088"
                           z3="3.49925"
                           zFract="0.48315339"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68571"
                           xFract="0.50889856"
                           y3="5.49431"
                           yFract="0.75861813"
                           z3="5.47031"
                           zFract="0.75530437"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42383"
                           xFract="0.74888671"
                           y3="3.70732"
                           yFract="0.51188232"
                           z3="5.40182"
                           zFract="0.74584772"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28795"
                           xFract="0.7301253"
                           y3="5.33995"
                           yFract="0.73730512"
                           z3="3.63165"
                           zFract="0.50143431"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;s2;s9;s4s8;s11;s2s10;s7;s6s8s14;s7s11s14s15;;s3s4s8;s10;s17;s7s16s19;s8s15s17s20;s21;s2s13s18s22;s4s11s12s18;s11s12s16s19s25;s2s9s10s13s18s24s25s26;s9s10s19s25s26s27;s8s11s15s16s18s24s26s27;s7s16s21s23;s13s20s24s29s30;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06682"
                           xFract="0.00922607"
                           y3="0.02579"
                           yFract="0.00356091"
                           z3="7.17175"
                           zFract="0.99022799"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19289"
                           xFract="0.99314686"
                           y3="1.89585"
                           yFract="0.26176648"
                           z3="1.82187"
                           zFract="0.25155181"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84151"
                           xFract="0.25426357"
                           y3="0.03353"
                           yFract="0.0046296"
                           z3="1.72437"
                           zFract="0.23808965"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82223"
                           xFract="0.25160151"
                           y3="1.85192"
                           yFract="0.25570091"
                           z3="0.02381"
                           zFract="0.00328753"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1109"
                           xFract="0.01531234"
                           y3="0.0026"
                           yFract="0.00035899"
                           z3="3.60898"
                           zFract="0.49830418"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06836"
                           xFract="0.0094387"
                           y3="1.80958"
                           yFract="0.24985488"
                           z3="5.42356"
                           zFract="0.74884943"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7949"
                           xFract="0.24782797"
                           y3="7.22451"
                           yFract="0.99751275"
                           z3="5.51343"
                           zFract="0.76125809"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8416"
                           xFract="0.254276"
                           y3="1.75572"
                           yFract="0.24241825"
                           z3="3.56362"
                           zFract="0.49204117"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22963"
                           xFract="0.99821968"
                           y3="3.61169"
                           yFract="0.49867836"
                           z3="0.0190"
                           zFract="0.00262339"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18859"
                           xFract="0.99255315"
                           y3="5.49055"
                           yFract="0.75809897"
                           z3="1.89409"
                           zFract="0.26152347"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67674"
                           xFract="0.23151321"
                           y3="3.65623"
                           yFract="0.50482815"
                           z3="1.81243"
                           zFract="0.25024839"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69758"
                           xFract="0.23439066"
                           y3="5.39024"
                           yFract="0.74424883"
                           z3="0.02051"
                           zFract="0.00283189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2250"
                           xFract="0.9975804"
                           y3="3.6090"
                           yFract="0.49830694"
                           z3="3.67202"
                           zFract="0.50700833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05672"
                           xFract="0.00783152"
                           y3="5.44753"
                           yFract="0.75215905"
                           z3="5.35867"
                           zFract="0.73988985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75681"
                           xFract="0.24256875"
                           y3="3.61447"
                           yFract="0.49906221"
                           z3="5.39116"
                           zFract="0.74437586"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90599"
                           xFract="0.26316654"
                           y3="5.44928"
                           yFract="0.75240068"
                           z3="3.68129"
                           zFract="0.50828827"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64271"
                           xFract="0.5029614"
                           y3="0.03415"
                           yFract="0.00471521"
                           z3="7.2228"
                           zFract="0.99727664"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71345"
                           xFract="0.51272871"
                           y3="1.74255"
                           yFract="0.24059982"
                           z3="1.78746"
                           zFract="0.2468007"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37746"
                           xFract="0.74248425"
                           y3="7.14587"
                           yFract="0.98665465"
                           z3="1.97787"
                           zFract="0.27309126"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45189"
                           xFract="0.75276105"
                           y3="1.88538"
                           yFract="0.26032085"
                           z3="7.15718"
                           zFract="0.98821626"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60333"
                           xFract="0.49752407"
                           y3="7.22869"
                           yFract="0.99808989"
                           z3="3.66716"
                           zFract="0.50633729"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55313"
                           xFract="0.49059278"
                           y3="1.72203"
                           yFract="0.23776656"
                           z3="5.46747"
                           zFract="0.75491224"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50968"
                           xFract="0.76074032"
                           y3="7.20442"
                           yFract="0.99473885"
                           z3="5.42969"
                           zFract="0.74969582"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4206"
                           xFract="0.74844074"
                           y3="1.87118"
                           yFract="0.25836021"
                           z3="3.66701"
                           zFract="0.50631658"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60471"
                           xFract="0.49771461"
                           y3="3.58877"
                           yFract="0.49551372"
                           z3="0.06095"
                           zFract="0.00841557"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6279"
                           xFract="0.50091653"
                           y3="5.38746"
                           yFract="0.74386498"
                           z3="1.7216"
                           zFract="0.23770719"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46368"
                           xFract="0.75438894"
                           y3="3.66466"
                           yFract="0.50599211"
                           z3="1.73868"
                           zFract="0.24006548"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45229"
                           xFract="0.75281628"
                           y3="5.41316"
                           yFract="0.74741347"
                           z3="0.02999"
                           zFract="0.00414082"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58885"
                           xFract="0.49552476"
                           y3="3.58273"
                           yFract="0.49467976"
                           z3="3.50927"
                           zFract="0.48453688"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68249"
                           xFract="0.50845396"
                           y3="5.48598"
                           yFract="0.75746798"
                           z3="5.47225"
                           zFract="0.75557223"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42071"
                           xFract="0.74845593"
                           y3="3.70978"
                           yFract="0.51222198"
                           z3="5.39565"
                           zFract="0.74499581"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29122"
                           xFract="0.7305768"
                           y3="5.34509"
                           yFract="0.73801481"
                           z3="3.63228"
                           zFract="0.50152129"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;s2;s9;s4s8;s11;s2s10;s7;s6s8s14;s7s11s14s15;;s3s4s8;s10;s17;s7s16s19;s8s15s17s20;s21;s2s13s18s22;s4s11s12s18;s11s12s16s19s21s25;s2s9s10s13s18s24s25s26;s9s10s19s25s26s27;s8s11s15s16s18s24s26s27;s7s15s16s21s23;s13s20s24s29s30;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.66">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0599"
                           xFract="0.0082706"
                           y3="0.02234"
                           yFract="0.00308456"
                           z3="7.1733"
                           zFract="0.99044201"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19162"
                           xFract="0.99297151"
                           y3="1.88617"
                           yFract="0.26042993"
                           z3="1.82012"
                           zFract="0.25131018"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84791"
                           xFract="0.25514724"
                           y3="0.02649"
                           yFract="0.00365756"
                           z3="1.73394"
                           zFract="0.23941101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82508"
                           xFract="0.25199502"
                           y3="1.8542"
                           yFract="0.25601572"
                           z3="0.01823"
                           zFract="0.00251708"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10392"
                           xFract="0.01434859"
                           y3="7.24077"
                           yFract="0.99975782"
                           z3="3.60707"
                           zFract="0.49804046"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07137"
                           xFract="0.0098543"
                           y3="1.81136"
                           yFract="0.25010066"
                           z3="5.42661"
                           zFract="0.74927056"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79885"
                           xFract="0.24837336"
                           y3="7.22761"
                           yFract="0.99794077"
                           z3="5.50884"
                           zFract="0.76062433"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8426"
                           xFract="0.25441407"
                           y3="1.75847"
                           yFract="0.24279795"
                           z3="3.5649"
                           zFract="0.49221791"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23601"
                           xFract="0.99910059"
                           y3="3.61486"
                           yFract="0.49911605"
                           z3="0.01726"
                           zFract="0.00238315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19186"
                           xFract="0.99300465"
                           y3="5.48624"
                           yFract="0.75750388"
                           z3="1.88987"
                           zFract="0.2609408"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68685"
                           xFract="0.23290913"
                           y3="3.6595"
                           yFract="0.50527965"
                           z3="1.80928"
                           zFract="0.24981346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7075"
                           xFract="0.23576035"
                           y3="5.39563"
                           yFract="0.74499304"
                           z3="0.02362"
                           zFract="0.00326129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23122"
                           xFract="0.99843922"
                           y3="3.61549"
                           yFract="0.49920304"
                           z3="3.66732"
                           zFract="0.50635939"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06015"
                           xFract="0.00830512"
                           y3="5.45094"
                           yFract="0.75262988"
                           z3="5.35948"
                           zFract="0.74000169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76417"
                           xFract="0.24358497"
                           y3="3.61903"
                           yFract="0.49969182"
                           z3="5.39371"
                           zFract="0.74472794"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89966"
                           xFract="0.26229254"
                           y3="5.4483"
                           yFract="0.75226537"
                           z3="3.67854"
                           zFract="0.50790857"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6388"
                           xFract="0.50242153"
                           y3="0.02693"
                           yFract="0.00371832"
                           z3="7.21968"
                           zFract="0.99684585"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70235"
                           xFract="0.5111961"
                           y3="1.74962"
                           yFract="0.241576"
                           z3="1.79149"
                           zFract="0.24735714"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37753"
                           xFract="0.74249392"
                           y3="7.15135"
                           yFract="0.98741129"
                           z3="1.96266"
                           zFract="0.27099116"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45014"
                           xFract="0.75251943"
                           y3="1.88177"
                           yFract="0.2598224"
                           z3="7.16042"
                           zFract="0.98866362"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59684"
                           xFract="0.49662797"
                           y3="7.22387"
                           yFract="0.99742438"
                           z3="3.66138"
                           zFract="0.50553923"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55152"
                           xFract="0.49037048"
                           y3="1.72534"
                           yFract="0.23822358"
                           z3="5.46646"
                           zFract="0.75477278"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50696"
                           xFract="0.76036476"
                           y3="7.20049"
                           yFract="0.99419622"
                           z3="5.43655"
                           zFract="0.75064301"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4225"
                           xFract="0.74870308"
                           y3="1.86778"
                           yFract="0.25789076"
                           z3="3.66313"
                           zFract="0.50578086"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60052"
                           xFract="0.49713608"
                           y3="3.59076"
                           yFract="0.49578848"
                           z3="0.05965"
                           zFract="0.00823608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62349"
                           xFract="0.50030763"
                           y3="5.38789"
                           yFract="0.74392436"
                           z3="1.72667"
                           zFract="0.23840722"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46282"
                           xFract="0.7542702"
                           y3="3.66102"
                           yFract="0.50548952"
                           z3="1.75368"
                           zFract="0.24213658"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45144"
                           xFract="0.75269892"
                           y3="5.41962"
                           yFract="0.74830543"
                           z3="0.02716"
                           zFract="0.00375007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58533"
                           xFract="0.49503875"
                           y3="3.57969"
                           yFract="0.49426001"
                           z3="3.51937"
                           zFract="0.48593142"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67867"
                           xFract="0.50792652"
                           y3="5.47752"
                           yFract="0.75629988"
                           z3="5.47446"
                           zFract="0.75587737"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41758"
                           xFract="0.74802376"
                           y3="3.71138"
                           yFract="0.5124429"
                           z3="5.39031"
                           zFract="0.74425849"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.2952"
                           xFract="0.73112633"
                           y3="5.35045"
                           yFract="0.73875489"
                           z3="3.63272"
                           zFract="0.50158205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s5;s3s6;s2;s9;s4s8;s11;s2s10;s5s7;s6s8s14;s5s7s11s14s15;;s3s4s8;s10;s17;s7s16s19;s8s15s17s20;s21;s2s13s18s22;s4s11s12s18;s11s12s16s19s21s25;s2s9s10s13s18s24s25s26;s9s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s21s23;s13s20s24s29s30;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05243"
                           xFract="0.00723919"
                           y3="0.01907"
                           yFract="0.00263306"
                           z3="7.17579"
                           zFract="0.99078581"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19042"
                           xFract="0.99280582"
                           y3="1.87594"
                           yFract="0.25901744"
                           z3="1.81842"
                           zFract="0.25107545"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8538"
                           xFract="0.25596049"
                           y3="0.01947"
                           yFract="0.00268829"
                           z3="1.74344"
                           zFract="0.24072271"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82763"
                           xFract="0.25234711"
                           y3="1.85634"
                           yFract="0.2563112"
                           z3="0.01306"
                           zFract="0.00180324"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09665"
                           xFract="0.0133448"
                           y3="7.23684"
                           yFract="0.99921519"
                           z3="3.60525"
                           zFract="0.49778917"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07375"
                           xFract="0.01018291"
                           y3="1.81312"
                           yFract="0.25034366"
                           z3="5.42937"
                           zFract="0.74965164"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80298"
                           xFract="0.2489436"
                           y3="7.23054"
                           yFract="0.99834533"
                           z3="5.50393"
                           zFract="0.75994639"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84344"
                           xFract="0.25453005"
                           y3="1.76151"
                           yFract="0.2432177"
                           z3="3.56622"
                           zFract="0.49240016"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2420"
                           xFract="0.99992765"
                           y3="3.61811"
                           yFract="0.49956479"
                           z3="0.01502"
                           zFract="0.00207386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19538"
                           xFract="0.99349067"
                           y3="5.48198"
                           yFract="0.75691568"
                           z3="1.88561"
                           zFract="0.26035261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69726"
                           xFract="0.23434648"
                           y3="3.66249"
                           yFract="0.50569249"
                           z3="1.8066"
                           zFract="0.24944343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71766"
                           xFract="0.23716318"
                           y3="5.40088"
                           yFract="0.74571793"
                           z3="0.02642"
                           zFract="0.0036479"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23721"
                           xFract="0.99926628"
                           y3="3.62183"
                           yFract="0.50007843"
                           z3="3.66245"
                           zFract="0.50568697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06284"
                           xFract="0.00867653"
                           y3="5.45399"
                           yFract="0.75305101"
                           z3="5.36059"
                           zFract="0.74015495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77203"
                           xFract="0.24467023"
                           y3="3.62337"
                           yFract="0.50029106"
                           z3="5.39639"
                           zFract="0.74509798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89333"
                           xFract="0.26141853"
                           y3="5.4472"
                           yFract="0.75211349"
                           z3="3.67529"
                           zFract="0.50745983"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63536"
                           xFract="0.50194656"
                           y3="0.01969"
                           yFract="0.00271867"
                           z3="7.21704"
                           zFract="0.99648134"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69156"
                           xFract="0.50970628"
                           y3="1.75672"
                           yFract="0.24255632"
                           z3="1.7954"
                           zFract="0.247897"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37809"
                           xFract="0.74257124"
                           y3="7.15734"
                           yFract="0.98823835"
                           z3="1.9473"
                           zFract="0.26887036"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44845"
                           xFract="0.75228608"
                           y3="1.87771"
                           yFract="0.25926183"
                           z3="7.1637"
                           zFract="0.9891165"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59077"
                           xFract="0.49578987"
                           y3="7.21947"
                           yFract="0.99681686"
                           z3="3.65576"
                           zFract="0.50476326"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55054"
                           xFract="0.49023517"
                           y3="1.7294"
                           yFract="0.23878416"
                           z3="5.46505"
                           zFract="0.7545781"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50415"
                           xFract="0.75997677"
                           y3="7.19712"
                           yFract="0.99373091"
                           z3="5.44282"
                           zFract="0.75150873"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42436"
                           xFract="0.74895989"
                           y3="1.86407"
                           yFract="0.25737851"
                           z3="3.65947"
                           zFract="0.50527551"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59643"
                           xFract="0.49657136"
                           y3="3.59281"
                           yFract="0.49607154"
                           z3="0.05773"
                           zFract="0.00797098"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61875"
                           xFract="0.49965316"
                           y3="5.38866"
                           yFract="0.74403067"
                           z3="1.73188"
                           zFract="0.23912658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46179"
                           xFract="0.75412798"
                           y3="3.65718"
                           yFract="0.50495932"
                           z3="1.76851"
                           zFract="0.24418421"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45087"
                           xFract="0.75262022"
                           y3="5.42619"
                           yFract="0.74921257"
                           z3="0.02417"
                           zFract="0.00333723"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58183"
                           xFract="0.49455549"
                           y3="3.5767"
                           yFract="0.49384717"
                           z3="3.52955"
                           zFract="0.48733701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6743"
                           xFract="0.50732314"
                           y3="5.46897"
                           yFract="0.75511935"
                           z3="5.47686"
                           zFract="0.75620875"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4145"
                           xFract="0.74759849"
                           y3="3.71214"
                           yFract="0.51254784"
                           z3="5.38579"
                           zFract="0.7436344"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29982"
                           xFract="0.73176423"
                           y3="5.35603"
                           yFract="0.73952534"
                           z3="3.63296"
                           zFract="0.50161518"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a5 a14" order="S"/>
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                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
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                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s5;s3s6;s2;s9;s4s8;s11;s2s10;s5s7;s6s8s14;s5s7s11s14s15;;s3s4s8;s10;s17;s7s16s19;s8s15s17s20;s21;s2s13s18s22;s4s11s12s18;s11s12s16s19s21s25;s2s9s10s13s18s24s25s26;s9s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s21s23;s13s20s24s29s30;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.68">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04457"
                           xFract="0.00615393"
                           y3="0.01598"
                           yFract="0.00220641"
                           z3="7.17913"
                           zFract="0.99124697"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18933"
                           xFract="0.99265532"
                           y3="1.86527"
                           yFract="0.25754419"
                           z3="1.81676"
                           zFract="0.25084625"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85915"
                           xFract="0.25669918"
                           y3="0.01252"
                           yFract="0.00172868"
                           z3="1.75279"
                           zFract="0.2420137"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82987"
                           xFract="0.25265639"
                           y3="1.85829"
                           yFract="0.25658044"
                           z3="0.00835"
                           zFract="0.00115291"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0891"
                           xFract="0.01230234"
                           y3="7.23335"
                           yFract="0.99873331"
                           z3="3.60355"
                           zFract="0.49755444"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07553"
                           xFract="0.01042868"
                           y3="1.81485"
                           yFract="0.25058253"
                           z3="5.43181"
                           zFract="0.74998854"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80721"
                           xFract="0.24952765"
                           y3="7.23329"
                           yFract="0.99872503"
                           z3="5.49876"
                           zFract="0.75923255"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84405"
                           xFract="0.25461428"
                           y3="1.7648"
                           yFract="0.24367196"
                           z3="3.5676"
                           zFract="0.4925907"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00503"
                           xFract="0.00069451"
                           y3="3.6214"
                           yFract="0.50001905"
                           z3="0.01236"
                           zFract="0.00170659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1991"
                           xFract="0.9940043"
                           y3="5.47778"
                           yFract="0.75633577"
                           z3="1.8813"
                           zFract="0.25975751"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7079"
                           xFract="0.23581558"
                           y3="3.66516"
                           yFract="0.50606115"
                           z3="1.80438"
                           zFract="0.2491369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7280"
                           xFract="0.23859086"
                           y3="5.40601"
                           yFract="0.74642625"
                           z3="0.02891"
                           zFract="0.0039917"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00044"
                           xFract="0.00006075"
                           y3="3.62798"
                           yFract="0.50092758"
                           z3="3.65746"
                           zFract="0.50499798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06483"
                           xFract="0.0089513"
                           y3="5.45668"
                           yFract="0.75342243"
                           z3="5.3620"
                           zFract="0.74034964"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7803"
                           xFract="0.2458121"
                           y3="3.6275"
                           yFract="0.5008613"
                           z3="5.3992"
                           zFract="0.74548597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88703"
                           xFract="0.26054867"
                           y3="5.44599"
                           yFract="0.75194642"
                           z3="3.67161"
                           zFract="0.50695172"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63235"
                           xFract="0.50153096"
                           y3="0.01249"
                           yFract="0.00172454"
                           z3="7.21488"
                           zFract="0.9961831"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68109"
                           xFract="0.50826066"
                           y3="1.76379"
                           yFract="0.2435325"
                           z3="1.79917"
                           zFract="0.24841754"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3791"
                           xFract="0.74271069"
                           y3="7.16379"
                           yFract="0.98912893"
                           z3="1.93181"
                           zFract="0.2667316"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44679"
                           xFract="0.75205688"
                           y3="1.87329"
                           yFract="0.25865154"
                           z3="7.16704"
                           zFract="0.98957767"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58517"
                           xFract="0.49501665"
                           y3="7.21548"
                           yFract="0.99626594"
                           z3="3.65034"
                           zFract="0.5040149"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55019"
                           xFract="0.49018685"
                           y3="1.73413"
                           yFract="0.23943725"
                           z3="5.46326"
                           zFract="0.75433095"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50123"
                           xFract="0.7595736"
                           y3="7.19431"
                           yFract="0.99334293"
                           z3="5.44848"
                           zFract="0.75229022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42619"
                           xFract="0.74921257"
                           y3="1.86004"
                           yFract="0.25682207"
                           z3="3.65605"
                           zFract="0.5048033"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59253"
                           xFract="0.49603287"
                           y3="3.59494"
                           yFract="0.49636563"
                           z3="0.05528"
                           zFract="0.0076327"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6138"
                           xFract="0.4989697"
                           y3="5.38971"
                           yFract="0.74417565"
                           z3="1.73722"
                           zFract="0.23986389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46057"
                           xFract="0.75395953"
                           y3="3.65318"
                           yFract="0.50440703"
                           z3="1.78307"
                           zFract="0.24619456"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45056"
                           xFract="0.75257742"
                           y3="5.43275"
                           yFract="0.75011833"
                           z3="0.02108"
                           zFract="0.00291059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57839"
                           xFract="0.49408052"
                           y3="3.57382"
                           yFract="0.49344952"
                           z3="3.53978"
                           zFract="0.4887495"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66941"
                           xFract="0.50664796"
                           y3="5.46038"
                           yFract="0.7539333"
                           z3="5.47938"
                           zFract="0.75655669"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41151"
                           xFract="0.74718565"
                           y3="3.71207"
                           yFract="0.51253817"
                           z3="5.38207"
                           zFract="0.74312077"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30501"
                           xFract="0.73248083"
                           y3="5.36186"
                           yFract="0.7403303"
                           z3="3.63298"
                           zFract="0.50161794"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s5;s3s6;s4;;s4s8s9;s9s11;s6s8s11;s5s7s13;s6s8s13s14;s5s7s11s13s14s15;;s3s4s8;s10;s17;s7s16s19;s8s15s17s20;s21;s2s18s22;s4s11s12s18;s11s12s16s19s21s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s21s23;s20s24s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03644"
                           xFract="0.0050314"
                           y3="0.01308"
                           yFract="0.001806"
                           z3="7.18328"
                           zFract="0.99181998"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18841"
                           xFract="0.9925283"
                           y3="1.85427"
                           yFract="0.25602539"
                           z3="1.81511"
                           zFract="0.25061843"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86394"
                           xFract="0.25736056"
                           y3="0.0057"
                           yFract="0.00078702"
                           z3="1.76195"
                           zFract="0.24327845"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83178"
                           xFract="0.25292011"
                           y3="1.85997"
                           yFract="0.2568124"
                           z3="0.00411"
                           zFract="0.00056748"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0813"
                           xFract="0.01122537"
                           y3="7.2303"
                           yFract="0.99831219"
                           z3="3.60197"
                           zFract="0.49733629"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07671"
                           xFract="0.01059161"
                           y3="1.81657"
                           yFract="0.25082002"
                           z3="5.43394"
                           zFract="0.75028264"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81147"
                           xFract="0.25011584"
                           y3="7.23586"
                           yFract="0.99907988"
                           z3="5.49335"
                           zFract="0.75848558"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84439"
                           xFract="0.25466122"
                           y3="1.76829"
                           yFract="0.24415383"
                           z3="3.56903"
                           zFract="0.49278815"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0101"
                           xFract="0.00139454"
                           y3="3.62473"
                           yFract="0.50047884"
                           z3="0.00935"
                           zFract="0.00129099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20297"
                           xFract="0.99453864"
                           y3="5.47366"
                           yFract="0.75576691"
                           z3="1.87693"
                           zFract="0.25915413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71869"
                           xFract="0.23730539"
                           y3="3.66746"
                           yFract="0.50637872"
                           z3="1.80258"
                           zFract="0.24888837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73843"
                           xFract="0.24003096"
                           y3="5.41104"
                           yFract="0.74712076"
                           z3="0.03105"
                           zFract="0.00428718"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00596"
                           xFract="0.00082292"
                           y3="3.63388"
                           yFract="0.50174221"
                           z3="3.6524"
                           zFract="0.50429933"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06616"
                           xFract="0.00913494"
                           y3="5.45901"
                           yFract="0.75374414"
                           z3="5.36373"
                           zFract="0.7405885"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78888"
                           xFract="0.24699677"
                           y3="3.63143"
                           yFract="0.50140393"
                           z3="5.40211"
                           zFract="0.74588776"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88077"
                           xFract="0.25968433"
                           y3="5.44467"
                           yFract="0.75176416"
                           z3="3.66754"
                           zFract="0.50638976"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62974"
                           xFract="0.50117059"
                           y3="0.0054"
                           yFract="0.0007456"
                           z3="7.21318"
                           zFract="0.99594837"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67094"
                           xFract="0.50685921"
                           y3="1.77082"
                           yFract="0.24450316"
                           z3="1.80276"
                           zFract="0.24891322"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3805"
                           xFract="0.74290399"
                           y3="7.17064"
                           yFract="0.99007473"
                           z3="1.91626"
                           zFract="0.26458456"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44516"
                           xFract="0.75183182"
                           y3="1.86859"
                           yFract="0.2580026"
                           z3="7.17043"
                           zFract="0.99004574"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58009"
                           xFract="0.49431524"
                           y3="7.21189"
                           yFract="0.99577026"
                           z3="3.64514"
                           zFract="0.50329692"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55049"
                           xFract="0.49022827"
                           y3="1.73946"
                           yFract="0.24017318"
                           z3="5.46111"
                           zFract="0.75403409"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49818"
                           xFract="0.75915247"
                           y3="7.19206"
                           yFract="0.99303226"
                           z3="5.45351"
                           zFract="0.75298473"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4280"
                           xFract="0.74946248"
                           y3="1.85571"
                           yFract="0.25622421"
                           z3="3.6529"
                           zFract="0.50436837"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58891"
                           xFract="0.49553305"
                           y3="3.59714"
                           yFract="0.49666939"
                           z3="0.05235"
                           zFract="0.00722814"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60875"
                           xFract="0.49827243"
                           y3="5.3910"
                           yFract="0.74435376"
                           z3="1.74269"
                           zFract="0.24061915"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4592"
                           xFract="0.75377037"
                           y3="3.64907"
                           yFract="0.50383955"
                           z3="1.79725"
                           zFract="0.24815244"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45048"
                           xFract="0.75256637"
                           y3="5.43917"
                           yFract="0.75100476"
                           z3="0.01797"
                           zFract="0.00248118"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57507"
                           xFract="0.49362211"
                           y3="3.5711"
                           yFract="0.49307396"
                           z3="3.55005"
                           zFract="0.49016752"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66405"
                           xFract="0.50590789"
                           y3="5.45179"
                           yFract="0.75274725"
                           z3="5.48195"
                           zFract="0.75691154"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40868"
                           xFract="0.7467949"
                           y3="3.7112"
                           yFract="0.51241805"
                           z3="5.37911"
                           zFract="0.74271207"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3107"
                           xFract="0.73326647"
                           y3="5.36795"
                           yFract="0.74117117"
                           z3="3.63278"
                           zFract="0.50159033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s5;s3s6;s4;;s4s8s9;s9s11;s6s8s11;s5s7s13;s6s8s13s14;s5s7s11s13s14s15;;s3s4s8;s10;s17;s7s16s19;s8s15s17s20;s21;s2s18s22;s4s11s12s18;s11s12s16s19s21s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s21s23;s20s24s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.70">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02817"
                           xFract="0.00388953"
                           y3="0.01037"
                           yFract="0.00143182"
                           z3="7.18816"
                           zFract="0.99249378"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18772"
                           xFract="0.99243302"
                           y3="1.84303"
                           yFract="0.25447344"
                           z3="1.81347"
                           zFract="0.25039199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86815"
                           xFract="0.25794184"
                           y3="7.24159"
                           yFract="0.99987104"
                           z3="1.77087"
                           zFract="0.24451006"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83335"
                           xFract="0.25313689"
                           y3="1.86135"
                           yFract="0.25700295"
                           z3="0.00037"
                           zFract="0.00005109"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07328"
                           xFract="0.01011802"
                           y3="7.22769"
                           yFract="0.99795182"
                           z3="3.60051"
                           zFract="0.4971347"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0773"
                           xFract="0.01067307"
                           y3="1.81827"
                           yFract="0.25105474"
                           z3="5.43575"
                           zFract="0.75053255"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81568"
                           xFract="0.25069713"
                           y3="7.23824"
                           yFract="0.99940849"
                           z3="5.48776"
                           zFract="0.75771375"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84441"
                           xFract="0.25466398"
                           y3="1.77196"
                           yFract="0.24466056"
                           z3="3.57051"
                           zFract="0.4929925"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01467"
                           xFract="0.00202554"
                           y3="3.62808"
                           yFract="0.50094138"
                           z3="0.00607"
                           zFract="0.00083811"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20696"
                           xFract="0.99508956"
                           y3="5.46962"
                           yFract="0.7552091"
                           z3="1.87249"
                           zFract="0.25854108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72954"
                           xFract="0.23880349"
                           y3="3.66935"
                           yFract="0.50663967"
                           z3="1.80119"
                           zFract="0.24869645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74888"
                           xFract="0.24147383"
                           y3="5.4160"
                           yFract="0.7478056"
                           z3="0.03282"
                           zFract="0.00453157"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01126"
                           xFract="0.00155471"
                           y3="3.6395"
                           yFract="0.50251818"
                           z3="3.64731"
                           zFract="0.50359654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06688"
                           xFract="0.00923435"
                           y3="5.46097"
                           yFract="0.75401476"
                           z3="5.36577"
                           zFract="0.74087017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79767"
                           xFract="0.24821043"
                           y3="3.63515"
                           yFract="0.50191756"
                           z3="5.4051"
                           zFract="0.7463006"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87456"
                           xFract="0.2588269"
                           y3="5.44324"
                           yFract="0.75156672"
                           z3="3.66313"
                           zFract="0.50578086"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62749"
                           xFract="0.50085992"
                           y3="7.24101"
                           yFract="0.99979096"
                           z3="7.21193"
                           zFract="0.99577578"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66113"
                           xFract="0.50550471"
                           y3="1.77778"
                           yFract="0.24546415"
                           z3="1.80613"
                           zFract="0.24937853"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38223"
                           xFract="0.74314286"
                           y3="7.17784"
                           yFract="0.99106886"
                           z3="1.9007"
                           zFract="0.26243613"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44355"
                           xFract="0.75160952"
                           y3="1.86368"
                           yFract="0.25732466"
                           z3="7.17387"
                           zFract="0.99052071"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57559"
                           xFract="0.49369391"
                           y3="7.20869"
                           yFract="0.99532842"
                           z3="3.64016"
                           zFract="0.50260931"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55144"
                           xFract="0.49035944"
                           y3="1.7453"
                           yFract="0.24097953"
                           z3="5.45862"
                           zFract="0.75369029"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49496"
                           xFract="0.75870788"
                           y3="7.19037"
                           yFract="0.99279892"
                           z3="5.45789"
                           zFract="0.75358949"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42978"
                           xFract="0.74970825"
                           y3="1.85108"
                           yFract="0.25558493"
                           z3="3.65001"
                           zFract="0.50396933"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58563"
                           xFract="0.49508017"
                           y3="3.59941"
                           yFract="0.49698282"
                           z3="0.0490"
                           zFract="0.0067656"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60371"
                           xFract="0.49757654"
                           y3="5.39248"
                           yFract="0.74455811"
                           z3="1.74829"
                           zFract="0.24139237"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45768"
                           xFract="0.7535605"
                           y3="3.64489"
                           yFract="0.5032624"
                           z3="1.81097"
                           zFract="0.25004681"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45061"
                           xFract="0.75258432"
                           y3="5.44533"
                           yFract="0.75185529"
                           z3="0.01491"
                           zFract="0.00205867"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57191"
                           xFract="0.4931858"
                           y3="3.56858"
                           yFract="0.49272602"
                           z3="3.56033"
                           zFract="0.49158691"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65826"
                           xFract="0.50510844"
                           y3="5.44326"
                           yFract="0.75156948"
                           z3="5.48449"
                           zFract="0.75726225"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40603"
                           xFract="0.74642901"
                           y3="3.70953"
                           yFract="0.51218746"
                           z3="5.3769"
                           zFract="0.74240693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31685"
                           xFract="0.73411562"
                           y3="5.3743"
                           yFract="0.74204794"
                           z3="3.63238"
                           zFract="0.5015351"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s5;s6;s4;;s4s8s9;s3s9s11;s6s8s11;s5s7s13;s6s8s13s14;s3s5s7s11s13s14s15;s7;s4s8;s10;;s3s7s16s19;s8s15s20;s17s21;s2s18s22;s4s11s12s18;s3s11s12s16s19s21s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s29;s20s24s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01988"
                           xFract="0.0027449"
                           y3="0.00787"
                           yFract="0.00108664"
                           z3="7.1937"
                           zFract="0.9932587"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18728"
                           xFract="0.99237227"
                           y3="1.83166"
                           yFract="0.25290355"
                           z3="1.81181"
                           zFract="0.25016279"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87174"
                           xFract="0.25843753"
                           y3="7.23519"
                           yFract="0.99898737"
                           z3="1.77951"
                           zFract="0.24570302"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83458"
                           xFract="0.25330672"
                           y3="1.86236"
                           yFract="0.2571424"
                           z3="7.23966"
                           zFract="0.99960456"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06506"
                           xFract="0.00898306"
                           y3="7.22551"
                           yFract="0.99765082"
                           z3="3.5992"
                           zFract="0.49695382"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07734"
                           xFract="0.0106786"
                           y3="1.81997"
                           yFract="0.25128947"
                           z3="5.43724"
                           zFract="0.75073828"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81979"
                           xFract="0.25126461"
                           y3="7.24044"
                           yFract="0.99971226"
                           z3="5.48203"
                           zFract="0.75692259"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84405"
                           xFract="0.25461428"
                           y3="1.77575"
                           yFract="0.24518386"
                           z3="3.57205"
                           zFract="0.49320513"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01872"
                           xFract="0.00258473"
                           y3="3.63144"
                           yFract="0.50140531"
                           z3="0.00257"
                           zFract="0.00035485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21102"
                           xFract="0.99565014"
                           y3="5.46567"
                           yFract="0.75466371"
                           z3="1.86794"
                           zFract="0.25791285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74038"
                           xFract="0.2403002"
                           y3="3.6708"
                           yFract="0.50683988"
                           z3="1.80016"
                           zFract="0.24855423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7593"
                           xFract="0.24291255"
                           y3="5.42091"
                           yFract="0.74848354"
                           z3="0.03422"
                           zFract="0.00472487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01634"
                           xFract="0.00225612"
                           y3="3.64481"
                           yFract="0.50325135"
                           z3="3.64222"
                           zFract="0.50289374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06703"
                           xFract="0.00925506"
                           y3="5.46257"
                           yFract="0.75423568"
                           z3="5.36814"
                           zFract="0.74119741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80659"
                           xFract="0.24944205"
                           y3="3.63868"
                           yFract="0.50240496"
                           z3="5.40817"
                           zFract="0.74672448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86839"
                           xFract="0.25797498"
                           y3="5.4417"
                           yFract="0.75135409"
                           z3="3.65842"
                           zFract="0.50513053"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62555"
                           xFract="0.50059206"
                           y3="7.23434"
                           yFract="0.99887001"
                           z3="7.21112"
                           zFract="0.99566394"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65167"
                           xFract="0.50419854"
                           y3="1.78465"
                           yFract="0.24641271"
                           z3="1.80928"
                           zFract="0.24981346"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38424"
                           xFract="0.74342039"
                           y3="7.18535"
                           yFract="0.99210579"
                           z3="1.88515"
                           zFract="0.26028909"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44194"
                           xFract="0.75138722"
                           y3="1.85862"
                           yFract="0.256626"
                           z3="7.17739"
                           zFract="0.99100673"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57171"
                           xFract="0.49315819"
                           y3="7.20586"
                           yFract="0.99493768"
                           z3="3.63544"
                           zFract="0.5019576"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55303"
                           xFract="0.49057897"
                           y3="1.75157"
                           yFract="0.24184525"
                           z3="5.45584"
                           zFract="0.75330644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49157"
                           xFract="0.75823981"
                           y3="7.18923"
                           yFract="0.99264152"
                           z3="5.46159"
                           zFract="0.75410037"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43154"
                           xFract="0.74995126"
                           y3="1.84617"
                           yFract="0.25490699"
                           z3="3.64742"
                           zFract="0.50361172"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58277"
                           xFract="0.49468528"
                           y3="3.60175"
                           yFract="0.49730591"
                           z3="0.04529"
                           zFract="0.00625334"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59881"
                           xFract="0.49689998"
                           y3="5.39412"
                           yFract="0.74478455"
                           z3="1.75402"
                           zFract="0.24218353"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45602"
                           xFract="0.7533313"
                           y3="3.64068"
                           yFract="0.50268111"
                           z3="1.82413"
                           zFract="0.25186385"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45091"
                           xFract="0.75262574"
                           y3="5.45114"
                           yFract="0.7526575"
                           z3="0.01193"
                           zFract="0.00164722"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56896"
                           xFract="0.49277848"
                           y3="3.56632"
                           yFract="0.49241397"
                           z3="3.5706"
                           zFract="0.49300492"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65211"
                           xFract="0.50425929"
                           y3="5.43482"
                           yFract="0.75040414"
                           z3="5.48693"
                           zFract="0.75759915"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40362"
                           xFract="0.74609625"
                           y3="3.70712"
                           yFract="0.51185471"
                           z3="5.3754"
                           zFract="0.74219982"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32339"
                           xFract="0.73501862"
                           y3="5.3809"
                           yFract="0.74295922"
                           z3="3.63179"
                           zFract="0.50145364"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4;s5;s6;;;s8s9;s3s9s11;s6s8s11;s5s7s13;s4s6s8s13s14;s3s5s7s11s13s14s15;s7;s8s11;s10;;s3s7s16s19;s4s8s15s20;s17s21;s2s18s22;s11s12s18;s3s11s12s16s19s21s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s29;s20s24s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.72">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01168"
                           xFract="0.0016127"
                           y3="0.00556"
                           yFract="0.00076769"
                           z3="7.19982"
                           zFract="0.99410371"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18712"
                           xFract="0.99235018"
                           y3="1.82024"
                           yFract="0.25132675"
                           z3="1.81014"
                           zFract="0.24993221"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8747"
                           xFract="0.25884623"
                           y3="7.22907"
                           yFract="0.99814236"
                           z3="1.78784"
                           zFract="0.24685317"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83546"
                           xFract="0.25342822"
                           y3="1.86298"
                           yFract="0.25722801"
                           z3="7.23692"
                           zFract="0.99922624"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05667"
                           xFract="0.00782462"
                           y3="7.22375"
                           yFract="0.99740781"
                           z3="3.59803"
                           zFract="0.49679228"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07684"
                           xFract="0.01060956"
                           y3="1.82166"
                           yFract="0.25152281"
                           z3="5.43842"
                           zFract="0.75090121"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82376"
                           xFract="0.25181277"
                           y3="7.24247"
                           yFract="0.99999254"
                           z3="5.47619"
                           zFract="0.75611624"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8433"
                           xFract="0.25451072"
                           y3="1.77964"
                           yFract="0.24572097"
                           z3="3.57365"
                           zFract="0.49342605"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02224"
                           xFract="0.00307075"
                           y3="3.6348"
                           yFract="0.50186924"
                           z3="7.24145"
                           zFract="0.99985171"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21511"
                           xFract="0.99621486"
                           y3="5.46182"
                           yFract="0.75413212"
                           z3="1.86328"
                           zFract="0.25726943"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75114"
                           xFract="0.24178587"
                           y3="3.67177"
                           yFract="0.50697381"
                           z3="1.79946"
                           zFract="0.24845758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7696"
                           xFract="0.24433471"
                           y3="5.42577"
                           yFract="0.74915458"
                           z3="0.03524"
                           zFract="0.00486571"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02119"
                           xFract="0.00292578"
                           y3="3.64976"
                           yFract="0.50393482"
                           z3="3.63719"
                           zFract="0.50219923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06666"
                           xFract="0.00920397"
                           y3="5.46383"
                           yFract="0.75440965"
                           z3="5.37084"
                           zFract="0.7415702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81553"
                           xFract="0.25067642"
                           y3="3.64201"
                           yFract="0.50286475"
                           z3="5.41129"
                           zFract="0.74715527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86228"
                           xFract="0.25713135"
                           y3="5.44008"
                           yFract="0.75113041"
                           z3="3.65349"
                           zFract="0.50444983"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62389"
                           xFract="0.50036286"
                           y3="7.22797"
                           yFract="0.99799048"
                           z3="7.21073"
                           zFract="0.99561009"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64258"
                           xFract="0.50294345"
                           y3="1.79139"
                           yFract="0.24734333"
                           z3="1.81217"
                           zFract="0.25021249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38647"
                           xFract="0.74372829"
                           y3="7.19311"
                           yFract="0.99317724"
                           z3="1.86968"
                           zFract="0.2581531"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44032"
                           xFract="0.75116354"
                           y3="1.85348"
                           yFract="0.25591631"
                           z3="7.18098"
                           zFract="0.99150241"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56849"
                           xFract="0.49271359"
                           y3="7.20341"
                           yFract="0.9945994"
                           z3="3.63099"
                           zFract="0.50134318"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55527"
                           xFract="0.49088826"
                           y3="1.75821"
                           yFract="0.24276205"
                           z3="5.45278"
                           zFract="0.75288394"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48799"
                           xFract="0.7577455"
                           y3="7.18863"
                           yFract="0.99255867"
                           z3="5.46462"
                           zFract="0.75451873"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43327"
                           xFract="0.75019013"
                           y3="1.84098"
                           yFract="0.25419039"
                           z3="3.64512"
                           zFract="0.50329416"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58039"
                           xFract="0.49435666"
                           y3="3.60414"
                           yFract="0.49763591"
                           z3="0.04129"
                           zFract="0.00570105"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59413"
                           xFract="0.49625379"
                           y3="5.39587"
                           yFract="0.74502618"
                           z3="1.75987"
                           zFract="0.24299126"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45424"
                           xFract="0.75308553"
                           y3="3.63644"
                           yFract="0.50209568"
                           z3="1.83669"
                           zFract="0.25359806"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45136"
                           xFract="0.75268788"
                           y3="5.4565"
                           yFract="0.75339757"
                           z3="0.00909"
                           zFract="0.00125509"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56626"
                           xFract="0.49240569"
                           y3="3.56434"
                           yFract="0.49214059"
                           z3="3.58084"
                           zFract="0.4944188"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64566"
                           xFract="0.50336872"
                           y3="5.42653"
                           yFract="0.74925951"
                           z3="5.48922"
                           zFract="0.75791533"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40147"
                           xFract="0.74579939"
                           y3="3.7040"
                           yFract="0.51142392"
                           z3="5.37457"
                           zFract="0.74208522"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33027"
                           xFract="0.73596857"
                           y3="5.38776"
                           yFract="0.74390641"
                           z3="3.63102"
                           zFract="0.50134732"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4;s5;s6;s4s6;;s8;s3s11;s6s8s11;s5s7s9s13;s4s6s8s9s13s14;s3s5s7s11s13s14s15;s7;s8s11;s10;;s3s7s16s19;s4s8s15s20;s17s21;s2s18s22;s11s12s18;s3s11s12s16s19s21s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s29;s20s22s24s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.73">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00368"
                           xFract="0.00050811"
                           y3="0.00346"
                           yFract="0.00047773"
                           z3="7.20644"
                           zFract="0.99501776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18729"
                           xFract="0.99237365"
                           y3="1.80887"
                           yFract="0.24975685"
                           z3="1.80844"
                           zFract="0.24969748"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87701"
                           xFract="0.25916518"
                           y3="7.22329"
                           yFract="0.9973443"
                           z3="1.79583"
                           zFract="0.24795638"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83598"
                           xFract="0.25350002"
                           y3="1.86318"
                           yFract="0.25725562"
                           z3="7.23468"
                           zFract="0.99891695"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04813"
                           xFract="0.00664547"
                           y3="7.22239"
                           yFract="0.99722003"
                           z3="3.59702"
                           zFract="0.49665282"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07582"
                           xFract="0.01046873"
                           y3="1.82334"
                           yFract="0.25175477"
                           z3="5.43929"
                           zFract="0.75102133"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82752"
                           xFract="0.25233192"
                           y3="0.00182"
                           yFract="0.00025129"
                           z3="5.47027"
                           zFract="0.75529884"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84211"
                           xFract="0.25434641"
                           y3="1.78358"
                           yFract="0.24626498"
                           z3="3.57531"
                           zFract="0.49365525"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02525"
                           xFract="0.00348635"
                           y3="3.63813"
                           yFract="0.50232902"
                           z3="7.23771"
                           zFract="0.99933531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21921"
                           xFract="0.99678096"
                           y3="5.45807"
                           yFract="0.75361435"
                           z3="1.8585"
                           zFract="0.25660944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76176"
                           xFract="0.24325221"
                           y3="3.67225"
                           yFract="0.50704009"
                           z3="1.79906"
                           zFract="0.24840235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77973"
                           xFract="0.24573339"
                           y3="5.4306"
                           yFract="0.74982147"
                           z3="0.03587"
                           zFract="0.00495269"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02583"
                           xFract="0.00356644"
                           y3="3.65433"
                           yFract="0.50456581"
                           z3="3.63223"
                           zFract="0.50151439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06581"
                           xFract="0.00908661"
                           y3="5.46474"
                           yFract="0.7545353"
                           z3="5.37385"
                           zFract="0.7419858"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82439"
                           xFract="0.25189975"
                           y3="3.64515"
                           yFract="0.5032983"
                           z3="5.41446"
                           zFract="0.74759297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85622"
                           xFract="0.25629463"
                           y3="5.43837"
                           yFract="0.7508943"
                           z3="3.64836"
                           zFract="0.50374151"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62248"
                           xFract="0.50016817"
                           y3="7.22194"
                           yFract="0.9971579"
                           z3="7.21072"
                           zFract="0.99560871"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63385"
                           xFract="0.50173807"
                           y3="1.79799"
                           yFract="0.24825461"
                           z3="1.81478"
                           zFract="0.25057287"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38886"
                           xFract="0.74405829"
                           y3="7.20109"
                           yFract="0.99427907"
                           z3="1.85433"
                           zFract="0.25603367"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43867"
                           xFract="0.75093572"
                           y3="1.8483"
                           yFract="0.25520109"
                           z3="7.18465"
                           zFract="0.99200914"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56596"
                           xFract="0.49236426"
                           y3="7.20131"
                           yFract="0.99430944"
                           z3="3.62682"
                           zFract="0.50076741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55814"
                           xFract="0.49128453"
                           y3="1.76512"
                           yFract="0.24371614"
                           z3="5.4495"
                           zFract="0.75243106"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4842"
                           xFract="0.75722221"
                           y3="7.18858"
                           yFract="0.99255177"
                           z3="5.46696"
                           zFract="0.75484182"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43497"
                           xFract="0.75042485"
                           y3="1.83553"
                           yFract="0.25343789"
                           z3="3.64311"
                           zFract="0.50301663"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57855"
                           xFract="0.49410261"
                           y3="3.60658"
                           yFract="0.49797281"
                           z3="0.03706"
                           zFract="0.005117"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58978"
                           xFract="0.49565317"
                           y3="5.39769"
                           yFract="0.74527748"
                           z3="1.76585"
                           zFract="0.24381693"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45233"
                           xFract="0.75282181"
                           y3="3.63221"
                           yFract="0.50151163"
                           z3="1.8486"
                           zFract="0.25524251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45192"
                           xFract="0.7527652"
                           y3="5.46133"
                           yFract="0.75406447"
                           z3="0.00641"
                           zFract="0.00088505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56387"
                           xFract="0.49207569"
                           y3="3.5627"
                           yFract="0.49191414"
                           z3="3.59102"
                           zFract="0.49582438"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63896"
                           xFract="0.50244362"
                           y3="5.41845"
                           yFract="0.74814388"
                           z3="5.49129"
                           zFract="0.75820115"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39961"
                           xFract="0.74554258"
                           y3="3.70022"
                           yFract="0.510902"
                           z3="5.37437"
                           zFract="0.7420576"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33745"
                           xFract="0.73695993"
                           y3="5.39485"
                           yFract="0.74488535"
                           z3="3.6301"
                           zFract="0.50122029"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4;s1s4s6;s6s7;s4s6;;s8;s3s11;s6s8s11;s5s9s13;s4s6s8s9s13s14;s3s5s11s13s14s15;;s8s11;s10;;s3s16s19;s4s7s8s15s20;s17s21;s2s18s22;s11s12s18;s3s11s12s16s19s21s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s29;s20s22s24s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.74">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23849"
                           xFract="0.99944301"
                           y3="0.00155"
                           yFract="0.00021401"
                           z3="7.21349"
                           zFract="0.99599118"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1878"
                           xFract="0.99244407"
                           y3="1.79762"
                           yFract="0.24820353"
                           z3="1.8067"
                           zFract="0.24945723"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87865"
                           xFract="0.25939162"
                           y3="7.21788"
                           yFract="0.99659732"
                           z3="1.80344"
                           zFract="0.24900711"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83616"
                           xFract="0.25352488"
                           y3="1.86292"
                           yFract="0.25721972"
                           z3="7.23293"
                           zFract="0.99867532"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03947"
                           xFract="0.00544976"
                           y3="7.22141"
                           yFract="0.99708472"
                           z3="3.59618"
                           zFract="0.49653684"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07432"
                           xFract="0.01026162"
                           y3="1.82502"
                           yFract="0.25198674"
                           z3="5.43987"
                           zFract="0.75110141"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83104"
                           xFract="0.25281794"
                           y3="0.00354"
                           yFract="0.00048878"
                           z3="5.4643"
                           zFract="0.75447455"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84045"
                           xFract="0.25411721"
                           y3="1.78754"
                           yFract="0.24681175"
                           z3="3.57705"
                           zFract="0.4938955"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02774"
                           xFract="0.00383016"
                           y3="3.64144"
                           yFract="0.50278605"
                           z3="7.23393"
                           zFract="0.9988134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22327"
                           xFract="0.99734153"
                           y3="5.45442"
                           yFract="0.75311038"
                           z3="1.85358"
                           zFract="0.25593011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7722"
                           xFract="0.2446937"
                           y3="3.6722"
                           yFract="0.50703318"
                           z3="1.79891"
                           zFract="0.24838164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78962"
                           xFract="0.24709894"
                           y3="5.43539"
                           yFract="0.75048284"
                           z3="0.03613"
                           zFract="0.00498859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03025"
                           xFract="0.00417672"
                           y3="3.6585"
                           yFract="0.50514158"
                           z3="3.62738"
                           zFract="0.50084473"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06451"
                           xFract="0.00890712"
                           y3="5.46532"
                           yFract="0.75461538"
                           z3="5.37718"
                           zFract="0.74244559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83308"
                           xFract="0.25309961"
                           y3="3.64809"
                           yFract="0.50370423"
                           z3="5.41766"
                           zFract="0.7480348"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85022"
                           xFract="0.25546619"
                           y3="5.4366"
                           yFract="0.75064991"
                           z3="3.64312"
                           zFract="0.50301801"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62128"
                           xFract="0.50000249"
                           y3="7.21631"
                           yFract="0.99638054"
                           z3="7.21107"
                           zFract="0.99565704"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6255"
                           xFract="0.50058516"
                           y3="1.80444"
                           yFract="0.24914519"
                           z3="1.81712"
                           zFract="0.25089596"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39136"
                           xFract="0.74440347"
                           y3="7.20923"
                           yFract="0.99540298"
                           z3="1.83913"
                           zFract="0.25393495"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43699"
                           xFract="0.75070376"
                           y3="1.84313"
                           yFract="0.25448725"
                           z3="7.1884"
                           zFract="0.99252691"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56414"
                           xFract="0.49211297"
                           y3="7.19956"
                           yFract="0.99406781"
                           z3="3.62296"
                           zFract="0.50023445"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56163"
                           xFract="0.49176641"
                           y3="1.77224"
                           yFract="0.24469922"
                           z3="5.44601"
                           zFract="0.75194918"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48018"
                           xFract="0.75666715"
                           y3="7.18905"
                           yFract="0.99261666"
                           z3="5.46862"
                           zFract="0.75507102"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43662"
                           xFract="0.75065267"
                           y3="1.82982"
                           yFract="0.25264949"
                           z3="3.64139"
                           zFract="0.50277914"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5773"
                           xFract="0.49393002"
                           y3="3.60906"
                           yFract="0.49831523"
                           z3="0.03267"
                           zFract="0.00451086"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58585"
                           xFract="0.49511054"
                           y3="5.39956"
                           yFract="0.74553567"
                           z3="1.77196"
                           zFract="0.24466056"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4503"
                           xFract="0.75254152"
                           y3="3.62801"
                           yFract="0.50093172"
                           z3="1.85983"
                           zFract="0.25679307"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45257"
                           xFract="0.75285494"
                           y3="5.46557"
                           yFract="0.7546499"
                           z3="0.00392"
                           zFract="0.00054125"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56181"
                           xFract="0.49179126"
                           y3="3.56142"
                           yFract="0.49173741"
                           z3="3.60112"
                           zFract="0.49721893"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6321"
                           xFract="0.50149644"
                           y3="5.41062"
                           yFract="0.74706276"
                           z3="5.49308"
                           zFract="0.7584483"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39808"
                           xFract="0.74533132"
                           y3="3.69581"
                           yFract="0.5102931"
                           z3="5.37476"
                           zFract="0.74211145"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34487"
                           xFract="0.73798444"
                           y3="5.40216"
                           yFract="0.74589466"
                           z3="3.62904"
                           zFract="0.50107393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s4s6;s6s7;s4s6;;s8;s3s11;s6s8s11;s5s9s13;s4s6s8s9s13s14;s3s5s11s13s14s15;;s8s11;s10;s1;s3s16s19;s4s7s8s15s20;s17s21;s2s18s22;s11s12s18;s3s11s12s16s19s21s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s29;s20s22s24s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.75">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23113"
                           xFract="0.99842679"
                           y3="7.24237"
                           yFract="0.99997874"
                           z3="7.22088"
                           zFract="0.99701154"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18869"
                           xFract="0.99256696"
                           y3="1.78657"
                           yFract="0.24667782"
                           z3="1.80492"
                           zFract="0.24921146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87962"
                           xFract="0.25952555"
                           y3="7.21289"
                           yFract="0.99590833"
                           z3="1.81067"
                           zFract="0.25000538"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83599"
                           xFract="0.2535014"
                           y3="1.86218"
                           yFract="0.25711755"
                           z3="7.23164"
                           zFract="0.99849721"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0307"
                           xFract="0.00423885"
                           y3="7.22079"
                           yFract="0.99699911"
                           z3="3.5955"
                           zFract="0.49644295"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07235"
                           xFract="0.00998961"
                           y3="1.82669"
                           yFract="0.25221732"
                           z3="5.44016"
                           zFract="0.75114145"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8343"
                           xFract="0.25326806"
                           y3="0.00513"
                           yFract="0.00070832"
                           z3="5.45829"
                           zFract="0.75364472"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83831"
                           xFract="0.25382173"
                           y3="1.7915"
                           yFract="0.24735852"
                           z3="3.57886"
                           zFract="0.49414541"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02973"
                           xFract="0.00410492"
                           y3="3.64469"
                           yFract="0.50323478"
                           z3="7.23015"
                           zFract="0.99829148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22729"
                           xFract="0.99789659"
                           y3="5.45085"
                           yFract="0.75261746"
                           z3="1.84852"
                           zFract="0.25523146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7824"
                           xFract="0.24610205"
                           y3="3.67163"
                           yFract="0.50695448"
                           z3="1.79899"
                           zFract="0.24839269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7992"
                           xFract="0.24842168"
                           y3="5.44016"
                           yFract="0.75114145"
                           z3="0.0360"
                           zFract="0.00497064"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03445"
                           xFract="0.00475663"
                           y3="3.66224"
                           yFract="0.50565797"
                           z3="3.62266"
                           zFract="0.50019303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06281"
                           xFract="0.00867239"
                           y3="5.4656"
                           yFract="0.75465404"
                           z3="5.38082"
                           zFract="0.74294818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84149"
                           xFract="0.25426081"
                           y3="3.65081"
                           yFract="0.50407979"
                           z3="5.42089"
                           zFract="0.74848078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84428"
                           xFract="0.25464603"
                           y3="5.43478"
                           yFract="0.75039862"
                           z3="3.6378"
                           zFract="0.50228346"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62027"
                           xFract="0.49986303"
                           y3="7.21112"
                           yFract="0.99566394"
                           z3="7.21175"
                           zFract="0.99575093"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61752"
                           xFract="0.49948333"
                           y3="1.81072"
                           yFract="0.25001229"
                           z3="1.81916"
                           zFract="0.25117763"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39391"
                           xFract="0.74475556"
                           y3="7.21749"
                           yFract="0.99654347"
                           z3="1.82413"
                           zFract="0.25186385"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43525"
                           xFract="0.75046351"
                           y3="1.83804"
                           yFract="0.25378445"
                           z3="7.19224"
                           zFract="0.99305712"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56306"
                           xFract="0.49196385"
                           y3="7.19816"
                           yFract="0.99387451"
                           z3="3.61942"
                           zFract="0.49974567"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56573"
                           xFract="0.49233251"
                           y3="1.77949"
                           yFract="0.24570026"
                           z3="5.44238"
                           zFract="0.75144798"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47593"
                           xFract="0.75608034"
                           y3="7.19003"
                           yFract="0.99275197"
                           z3="5.4696"
                           zFract="0.75520633"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43824"
                           xFract="0.75087635"
                           y3="1.82387"
                           yFract="0.25182795"
                           z3="3.63995"
                           zFract="0.50258032"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57668"
                           xFract="0.49384441"
                           y3="3.61157"
                           yFract="0.49866179"
                           z3="0.02816"
                           zFract="0.00388815"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58243"
                           xFract="0.49463833"
                           y3="5.40145"
                           yFract="0.74579663"
                           z3="1.77818"
                           zFract="0.24551938"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44816"
                           xFract="0.75224604"
                           y3="3.62386"
                           yFract="0.50035871"
                           z3="1.87034"
                           zFract="0.25824423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45327"
                           xFract="0.7529516"
                           y3="5.46914"
                           yFract="0.75514282"
                           z3="0.00164"
                           zFract="0.00022644"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56014"
                           xFract="0.49156068"
                           y3="3.56054"
                           yFract="0.49161591"
                           z3="3.6111"
                           zFract="0.4985969"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62513"
                           xFract="0.50053407"
                           y3="5.4031"
                           yFract="0.74602445"
                           z3="5.49453"
                           zFract="0.7586485"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39689"
                           xFract="0.74516702"
                           y3="3.69082"
                           yFract="0.50960411"
                           z3="5.37569"
                           zFract="0.74223986"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3525"
                           xFract="0.73903794"
                           y3="5.40967"
                           yFract="0.74693159"
                           z3="3.62787"
                           zFract="0.50091239"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s4s6;s6s7;s4s6;;s8;s3s11;s6s8s11;s5s9s13;s4s6s8s9s13s14;s3s5s11s13s14s15;;s8s11;s10;;s3s16s19;s4s7s8s15s20;s1s17s21;s2s18s22;s11s12s18;s3s11s12s16s19s21s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s29;s20s22s24s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.76">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22421"
                           xFract="0.99747132"
                           y3="7.24085"
                           yFract="0.99976887"
                           z3="7.22855"
                           zFract="0.99807056"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18998"
                           xFract="0.99274507"
                           y3="1.7758"
                           yFract="0.24519076"
                           z3="1.80311"
                           zFract="0.24896155"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87989"
                           xFract="0.25956283"
                           y3="7.20834"
                           yFract="0.9952801"
                           z3="1.81749"
                           zFract="0.25094705"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83549"
                           xFract="0.25343237"
                           y3="1.86096"
                           yFract="0.2569491"
                           z3="7.2308"
                           zFract="0.99838123"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02186"
                           xFract="0.00301828"
                           y3="7.22049"
                           yFract="0.99695769"
                           z3="3.5950"
                           zFract="0.49637392"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06993"
                           xFract="0.00965547"
                           y3="1.82834"
                           yFract="0.25244514"
                           z3="5.44017"
                           zFract="0.75114283"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83725"
                           xFract="0.25367538"
                           y3="0.00659"
                           yFract="0.0009099"
                           z3="5.45226"
                           zFract="0.75281214"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83566"
                           xFract="0.25345584"
                           y3="1.79543"
                           yFract="0.24790115"
                           z3="3.58076"
                           zFract="0.49440775"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03124"
                           xFract="0.00431341"
                           y3="3.64789"
                           yFract="0.50367662"
                           z3="7.22642"
                           zFract="0.99777647"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23122"
                           xFract="0.99843922"
                           y3="5.44738"
                           yFract="0.75213834"
                           z3="1.8433"
                           zFract="0.25451072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79232"
                           xFract="0.24747174"
                           y3="3.67054"
                           yFract="0.50680398"
                           z3="1.79925"
                           zFract="0.24842859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80843"
                           xFract="0.2496961"
                           y3="5.44491"
                           yFract="0.7517973"
                           z3="0.03552"
                           zFract="0.00490437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03842"
                           xFract="0.00530478"
                           y3="3.66553"
                           yFract="0.50611223"
                           z3="3.61811"
                           zFract="0.49956479"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06075"
                           xFract="0.00838796"
                           y3="5.46558"
                           yFract="0.75465128"
                           z3="5.38476"
                           zFract="0.74349219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84952"
                           xFract="0.25536954"
                           y3="3.65332"
                           yFract="0.50442636"
                           z3="5.42416"
                           zFract="0.74893228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8384"
                           xFract="0.25383416"
                           y3="5.43293"
                           yFract="0.75014318"
                           z3="3.63246"
                           zFract="0.50154615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6194"
                           xFract="0.49974291"
                           y3="7.20641"
                           yFract="0.99501362"
                           z3="7.21274"
                           zFract="0.99588762"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60992"
                           xFract="0.49843397"
                           y3="1.81683"
                           yFract="0.25085592"
                           z3="1.82092"
                           zFract="0.25142064"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39646"
                           xFract="0.74510764"
                           y3="7.22584"
                           yFract="0.99769638"
                           z3="1.80936"
                           zFract="0.24982451"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43346"
                           xFract="0.75021636"
                           y3="1.83306"
                           yFract="0.25309685"
                           z3="7.19615"
                           zFract="0.99359698"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56272"
                           xFract="0.49191691"
                           y3="7.1971"
                           yFract="0.99372815"
                           z3="3.61622"
                           zFract="0.49930383"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57041"
                           xFract="0.49297869"
                           y3="1.7868"
                           yFract="0.24670957"
                           z3="5.43862"
                           zFract="0.75092882"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47143"
                           xFract="0.75545901"
                           y3="7.19152"
                           yFract="0.9929577"
                           z3="5.46991"
                           zFract="0.75524914"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43981"
                           xFract="0.75109313"
                           y3="1.81768"
                           yFract="0.25097328"
                           z3="3.63878"
                           zFract="0.50241877"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57673"
                           xFract="0.49385131"
                           y3="3.61408"
                           yFract="0.49900836"
                           z3="0.0236"
                           zFract="0.00325853"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57959"
                           xFract="0.4942462"
                           y3="5.40332"
                           yFract="0.74605483"
                           z3="1.78451"
                           zFract="0.24639338"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44592"
                           xFract="0.75193676"
                           y3="3.61976"
                           yFract="0.49979261"
                           z3="1.88013"
                           zFract="0.25959596"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4540"
                           xFract="0.75305239"
                           y3="5.4720"
                           yFract="0.75553771"
                           z3="7.24211"
                           zFract="0.99994284"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5589"
                           xFract="0.49138947"
                           y3="3.56008"
                           yFract="0.49155239"
                           z3="3.62092"
                           zFract="0.49995278"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61815"
                           xFract="0.49957032"
                           y3="5.39594"
                           yFract="0.74503585"
                           z3="5.4956"
                           zFract="0.75879624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39606"
                           xFract="0.74505242"
                           y3="3.6853"
                           yFract="0.50884195"
                           z3="5.37713"
                           zFract="0.74243869"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36031"
                           xFract="0.74011629"
                           y3="5.41737"
                           yFract="0.74799476"
                           z3="3.62661"
                           zFract="0.50073842"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s4s6;s6s7;s4s6;;s8;s3s11;s6s8s11;s5s9s13;s4s6s8s9s13s14;s3s5s11s13s14s15;;s8s11;s10;;s3s16s19;s4s7s8s15s20;s1s17s21;s2s18s22;s11s12s18;s3s11s12s16s19s21s25;s2s10s18s24s25s26;s1s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s28s29;s20s22s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.77">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21779"
                           xFract="0.99658489"
                           y3="7.23951"
                           yFract="0.99958385"
                           z3="7.23639"
                           zFract="0.99915306"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19171"
                           xFract="0.99298394"
                           y3="1.76538"
                           yFract="0.24375204"
                           z3="1.80127"
                           zFract="0.24870749"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87946"
                           xFract="0.25950345"
                           y3="7.20427"
                           yFract="0.99471814"
                           z3="1.82388"
                           zFract="0.25182933"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83466"
                           xFract="0.25331777"
                           y3="1.85924"
                           yFract="0.25671161"
                           z3="7.23038"
                           zFract="0.99832324"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01297"
                           xFract="0.00179081"
                           y3="7.22049"
                           yFract="0.99695769"
                           z3="3.59469"
                           zFract="0.49633111"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06709"
                           xFract="0.00926335"
                           y3="1.82997"
                           yFract="0.2526702"
                           z3="5.43994"
                           zFract="0.75111108"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83989"
                           xFract="0.25403989"
                           y3="0.00795"
                           yFract="0.00109768"
                           z3="5.44623"
                           zFract="0.75197956"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8325"
                           xFract="0.25301953"
                           y3="1.7993"
                           yFract="0.24843549"
                           z3="3.58275"
                           zFract="0.49468252"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0323"
                           xFract="0.00445977"
                           y3="3.65102"
                           yFract="0.50410879"
                           z3="7.22276"
                           zFract="0.99727112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23506"
                           xFract="0.99896942"
                           y3="5.44398"
                           yFract="0.75166889"
                           z3="1.83791"
                           zFract="0.2537665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80192"
                           xFract="0.24879724"
                           y3="3.66891"
                           yFract="0.50657892"
                           z3="1.79964"
                           zFract="0.24848244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81725"
                           xFract="0.25091391"
                           y3="5.44963"
                           yFract="0.75244901"
                           z3="0.03468"
                           zFract="0.00478839"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04216"
                           xFract="0.00582118"
                           y3="3.66834"
                           yFract="0.50650022"
                           z3="3.61374"
                           zFract="0.49896141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05836"
                           xFract="0.00805796"
                           y3="5.46529"
                           yFract="0.75461124"
                           z3="5.38898"
                           zFract="0.74407486"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85709"
                           xFract="0.25641475"
                           y3="3.65559"
                           yFract="0.50473978"
                           z3="5.42746"
                           zFract="0.74938792"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83257"
                           xFract="0.25302919"
                           y3="5.43107"
                           yFract="0.74988637"
                           z3="3.62715"
                           zFract="0.50081298"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61867"
                           xFract="0.49964211"
                           y3="7.20223"
                           yFract="0.99443647"
                           z3="7.2140"
                           zFract="0.99606159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60269"
                           xFract="0.4974357"
                           y3="1.82274"
                           yFract="0.25167193"
                           z3="1.82239"
                           zFract="0.25162361"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39896"
                           xFract="0.74545283"
                           y3="7.23422"
                           yFract="0.99885344"
                           z3="1.79489"
                           zFract="0.24782659"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4316"
                           xFract="0.74995954"
                           y3="1.82823"
                           yFract="0.25242995"
                           z3="7.20015"
                           zFract="0.99414928"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56314"
                           xFract="0.4919749"
                           y3="7.19638"
                           yFract="0.99362874"
                           z3="3.61336"
                           zFract="0.49890894"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57564"
                           xFract="0.49370081"
                           y3="1.7941"
                           yFract="0.24771751"
                           z3="5.43478"
                           zFract="0.75039862"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46668"
                           xFract="0.75480316"
                           y3="7.19348"
                           yFract="0.99322833"
                           z3="5.46958"
                           zFract="0.75520357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44133"
                           xFract="0.751303"
                           y3="1.81127"
                           yFract="0.25008823"
                           z3="3.63787"
                           zFract="0.50229312"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57747"
                           xFract="0.49395349"
                           y3="3.61658"
                           yFract="0.49935354"
                           z3="0.01905"
                           zFract="0.0026303"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5774"
                           xFract="0.49394382"
                           y3="5.40515"
                           yFract="0.7463075"
                           z3="1.79096"
                           zFract="0.24728396"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44358"
                           xFract="0.75161366"
                           y3="3.61573"
                           yFract="0.49923618"
                           z3="1.88919"
                           zFract="0.26084691"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45472"
                           xFract="0.7531518"
                           y3="5.4741"
                           yFract="0.75582766"
                           z3="7.24028"
                           zFract="0.99969016"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55811"
                           xFract="0.49128039"
                           y3="3.56007"
                           yFract="0.49155101"
                           z3="3.63056"
                           zFract="0.50128381"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61121"
                           xFract="0.49861209"
                           y3="5.38919"
                           yFract="0.74410385"
                           z3="5.49623"
                           zFract="0.75888323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39563"
                           xFract="0.74499304"
                           y3="3.67928"
                           yFract="0.50801074"
                           z3="5.37903"
                           zFract="0.74270103"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36826"
                           xFract="0.74121397"
                           y3="5.42522"
                           yFract="0.74907864"
                           z3="3.62527"
                           zFract="0.5005534"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s4s6;s6s7;s4s6;;s8;s3s11;s6s8s11;s5s9s13;s4s6s8s9s13s14;s3s5s11s13s14s15;;s8s11;s10;;s3s16s19;s4s7s8s15s20;s1s17s21;s2s18s22;s11s12s18;s3s11s12s16s19s21s25;s2s10s18s24s25s26;s1s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s28s29;s20s22s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.78">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21194"
                           xFract="0.99577716"
                           y3="7.23834"
                           yFract="0.9994223"
                           z3="0.00181"
                           zFract="0.00024991"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19389"
                           xFract="0.99328494"
                           y3="1.75539"
                           yFract="0.24237269"
                           z3="1.7994"
                           zFract="0.2484493"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87834"
                           xFract="0.25934881"
                           y3="7.20071"
                           yFract="0.9942266"
                           z3="1.82986"
                           zFract="0.25265501"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83352"
                           xFract="0.25316036"
                           y3="1.85701"
                           yFract="0.25640371"
                           z3="7.23035"
                           zFract="0.99831909"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00403"
                           xFract="0.00055644"
                           y3="7.22077"
                           yFract="0.99699635"
                           z3="3.59457"
                           zFract="0.49631454"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06385"
                           xFract="0.00881599"
                           y3="1.83159"
                           yFract="0.25289388"
                           z3="5.43947"
                           zFract="0.75104618"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8422"
                           xFract="0.25435884"
                           y3="0.00923"
                           yFract="0.00127442"
                           z3="5.44021"
                           zFract="0.75114836"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82883"
                           xFract="0.2525128"
                           y3="1.80309"
                           yFract="0.24895879"
                           z3="3.58485"
                           zFract="0.49497247"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03291"
                           xFract="0.004544"
                           y3="3.65406"
                           yFract="0.50452853"
                           z3="7.21922"
                           zFract="0.99678234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23878"
                           xFract="0.99948305"
                           y3="5.44066"
                           yFract="0.75121049"
                           z3="1.83234"
                           zFract="0.25299744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81117"
                           xFract="0.25007442"
                           y3="3.66677"
                           yFract="0.50628344"
                           z3="1.80014"
                           zFract="0.24855147"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82562"
                           xFract="0.25206958"
                           y3="5.45431"
                           yFract="0.75309519"
                           z3="0.03351"
                           zFract="0.00462684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04566"
                           xFract="0.00630443"
                           y3="3.67068"
                           yFract="0.50682331"
                           z3="3.60958"
                           zFract="0.49838703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05565"
                           xFract="0.00768379"
                           y3="5.46474"
                           yFract="0.7545353"
                           z3="5.39349"
                           zFract="0.74469757"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86407"
                           xFract="0.25737851"
                           y3="3.65759"
                           yFract="0.50501593"
                           z3="5.43078"
                           zFract="0.74984632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82677"
                           xFract="0.25222837"
                           y3="5.4292"
                           yFract="0.74962817"
                           z3="3.62191"
                           zFract="0.50008947"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61804"
                           xFract="0.49955513"
                           y3="7.19859"
                           yFract="0.99393388"
                           z3="7.21551"
                           zFract="0.99627008"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59584"
                           xFract="0.4964899"
                           y3="1.82844"
                           yFract="0.25245895"
                           z3="1.82359"
                           zFract="0.25178929"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40134"
                           xFract="0.74578144"
                           y3="0.00008"
                           yFract="0.00001105"
                           z3="1.78074"
                           zFract="0.24587285"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42966"
                           xFract="0.74969168"
                           y3="1.82361"
                           yFract="0.25179205"
                           z3="7.20422"
                           zFract="0.99471124"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56432"
                           xFract="0.49213782"
                           y3="7.19601"
                           yFract="0.99357765"
                           z3="3.61084"
                           zFract="0.498561"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5814"
                           xFract="0.49449612"
                           y3="1.80133"
                           yFract="0.24871578"
                           z3="5.43091"
                           zFract="0.74986427"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46167"
                           xFract="0.75411141"
                           y3="7.19592"
                           yFract="0.99356523"
                           z3="5.46861"
                           zFract="0.75506964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44279"
                           xFract="0.75150459"
                           y3="1.80465"
                           yFract="0.24917418"
                           z3="3.63719"
                           zFract="0.50219923"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57893"
                           xFract="0.49415508"
                           y3="3.61906"
                           yFract="0.49969596"
                           z3="0.01456"
                           zFract="0.00201035"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57592"
                           xFract="0.49373948"
                           y3="5.40693"
                           yFract="0.74655327"
                           z3="1.79752"
                           zFract="0.24818972"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44114"
                           xFract="0.75127676"
                           y3="3.61177"
                           yFract="0.49868941"
                           z3="1.89751"
                           zFract="0.26199568"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4554"
                           xFract="0.75324569"
                           y3="5.47541"
                           yFract="0.75600854"
                           z3="7.23867"
                           zFract="0.99946787"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55781"
                           xFract="0.49123897"
                           y3="3.56054"
                           yFract="0.49161591"
                           z3="3.63996"
                           zFract="0.5025817"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60441"
                           xFract="0.49767319"
                           y3="5.38292"
                           yFract="0.74323813"
                           z3="5.49637"
                           zFract="0.75890256"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3956"
                           xFract="0.7449889"
                           y3="3.67282"
                           yFract="0.50711879"
                           z3="5.38136"
                           zFract="0.74302274"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37634"
                           xFract="0.74232961"
                           y3="5.43321"
                           yFract="0.75018184"
                           z3="3.62386"
                           zFract="0.50035871"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s4s6;s6s7;s4s6;s1;s8;s3s11;s6s8s11;s5s9s13;s4s6s8s9s13s14;s3s5s11s13s14s15;;s8s11;s2s18;;s3s16;s4s7s8s15s20;s17s21;s2s18s19s22;s11s12s18;s3s11s12s16s21s25;s2s10s18s24s25s26;s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s28s29;s20s22s24s28s29s30;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20671"
                           xFract="0.99505504"
                           y3="7.23733"
                           yFract="0.99928285"
                           z3="0.00977"
                           zFract="0.00134898"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19655"
                           xFract="0.99365221"
                           y3="1.74589"
                           yFract="0.24106099"
                           z3="1.79753"
                           zFract="0.2481911"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8765"
                           xFract="0.25909476"
                           y3="7.19769"
                           yFract="0.99380962"
                           z3="1.83541"
                           zFract="0.25342132"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83208"
                           xFract="0.25296154"
                           y3="1.85427"
                           yFract="0.25602539"
                           z3="7.23067"
                           zFract="0.99836328"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2376"
                           xFract="0.99932013"
                           y3="7.22129"
                           yFract="0.99706815"
                           z3="3.59464"
                           zFract="0.49632421"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06023"
                           xFract="0.00831616"
                           y3="1.83317"
                           yFract="0.25311204"
                           z3="5.4388"
                           zFract="0.75095367"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84415"
                           xFract="0.25462808"
                           y3="0.01044"
                           yFract="0.00144149"
                           z3="5.4342"
                           zFract="0.75031854"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82464"
                           xFract="0.25193427"
                           y3="1.80679"
                           yFract="0.24946966"
                           z3="3.58705"
                           zFract="0.49527623"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03311"
                           xFract="0.00457161"
                           y3="3.65699"
                           yFract="0.50493309"
                           z3="7.21583"
                           zFract="0.99631427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24238"
                           xFract="0.99998012"
                           y3="5.4374"
                           yFract="0.75076037"
                           z3="1.82658"
                           zFract="0.25220213"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82005"
                           xFract="0.25130051"
                           y3="3.66411"
                           yFract="0.50591617"
                           z3="1.80069"
                           zFract="0.24862741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83351"
                           xFract="0.25315898"
                           y3="5.45896"
                           yFract="0.75373723"
                           z3="0.03202"
                           zFract="0.00442111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0489"
                           xFract="0.00675179"
                           y3="3.67251"
                           yFract="0.50707599"
                           z3="3.60564"
                           zFract="0.49784302"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05267"
                           xFract="0.00727233"
                           y3="5.46397"
                           yFract="0.75442898"
                           z3="5.39828"
                           zFract="0.74535894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87039"
                           xFract="0.25825113"
                           y3="3.65931"
                           yFract="0.50525342"
                           z3="5.43414"
                           zFract="0.75031025"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82101"
                           xFract="0.25143306"
                           y3="5.42734"
                           yFract="0.74937135"
                           z3="3.61679"
                           zFract="0.49938254"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6175"
                           xFract="0.49948057"
                           y3="7.19554"
                           yFract="0.99351276"
                           z3="7.21723"
                           zFract="0.99650757"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58937"
                           xFract="0.49559656"
                           y3="1.83393"
                           yFract="0.25321697"
                           z3="1.82451"
                           zFract="0.25191632"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40355"
                           xFract="0.74608659"
                           y3="0.00844"
                           yFract="0.00116534"
                           z3="1.76696"
                           zFract="0.2439702"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42762"
                           xFract="0.74941001"
                           y3="1.81922"
                           yFract="0.25118591"
                           z3="7.20835"
                           zFract="0.99528148"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56625"
                           xFract="0.49240431"
                           y3="7.19597"
                           yFract="0.99357213"
                           z3="3.60868"
                           zFract="0.49826276"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58765"
                           xFract="0.49535908"
                           y3="1.80841"
                           yFract="0.24969334"
                           z3="5.42704"
                           zFract="0.74932993"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45639"
                           xFract="0.75338238"
                           y3="7.19881"
                           yFract="0.99396426"
                           z3="5.46705"
                           zFract="0.75485425"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44419"
                           xFract="0.75169789"
                           y3="1.79783"
                           yFract="0.24823252"
                           z3="3.63674"
                           zFract="0.5021371"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58113"
                           xFract="0.49445884"
                           y3="3.62148"
                           yFract="0.5000301"
                           z3="0.01019"
                           zFract="0.00140697"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57522"
                           xFract="0.49364282"
                           y3="5.40864"
                           yFract="0.74678938"
                           z3="1.8042"
                           zFract="0.24911205"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43861"
                           xFract="0.75092744"
                           y3="3.60789"
                           yFract="0.49815368"
                           z3="1.90509"
                           zFract="0.26304228"/>
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                           id="a28"
                           x3="5.45601"
                           xFract="0.75332992"
                           y3="5.47588"
                           yFract="0.75607344"
                           z3="7.23729"
                           zFract="0.99927732"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55805"
                           xFract="0.4912721"
                           y3="3.5615"
                           yFract="0.49174846"
                           z3="3.64909"
                           zFract="0.50384231"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59782"
                           xFract="0.49676328"
                           y3="5.37718"
                           yFract="0.74244559"
                           z3="5.49598"
                           zFract="0.75884871"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39601"
                           xFract="0.74504551"
                           y3="3.66595"
                           yFract="0.50617022"
                           z3="5.38406"
                           zFract="0.74339553"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38452"
                           xFract="0.74345905"
                           y3="5.4413"
                           yFract="0.75129886"
                           z3="3.62242"
                           zFract="0.50015989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s6s7;s4s6;s1s5;s8;s3s11;s6s8s11;s9s13;s4s6s8s9s13s14;s3s11s13s14s15;;s8s11;s2s18;;s3s16;s4s7s8s15s20;s5s17s21;s2s18s19s22;s11s12s18;s3s11s12s16s21s25;s2s10s18s24s25s26;s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s28s29;s20s22s24s28s29s30;s5s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20216"
                           xFract="0.9944268"
                           y3="7.23646"
                           yFract="0.99916272"
                           z3="0.01765"
                           zFract="0.002437"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19971"
                           xFract="0.99408852"
                           y3="1.73694"
                           yFract="0.23982523"
                           z3="1.79565"
                           zFract="0.24793152"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87396"
                           xFract="0.25874405"
                           y3="7.19522"
                           yFract="0.99346858"
                           z3="1.84054"
                           zFract="0.25412964"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83036"
                           xFract="0.25272405"
                           y3="1.85102"
                           yFract="0.25557665"
                           z3="7.23132"
                           zFract="0.99845303"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22867"
                           xFract="0.99808713"
                           y3="7.22202"
                           yFract="0.99716894"
                           z3="3.59493"
                           zFract="0.49636425"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05624"
                           xFract="0.00776525"
                           y3="1.83472"
                           yFract="0.25332605"
                           z3="5.43793"
                           zFract="0.75083355"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84575"
                           xFract="0.254849"
                           y3="0.0116"
                           yFract="0.00160165"
                           z3="5.4282"
                           zFract="0.74949009"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81993"
                           xFract="0.25128394"
                           y3="1.81037"
                           yFract="0.24996396"
                           z3="3.58938"
                           zFract="0.49559794"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0329"
                           xFract="0.00454262"
                           y3="3.65979"
                           yFract="0.50531969"
                           z3="7.2126"
                           zFract="0.99586829"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00331"
                           xFract="0.00045702"
                           y3="5.43417"
                           yFract="0.75031439"
                           z3="1.82063"
                           zFract="0.2513806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82855"
                           xFract="0.25247414"
                           y3="3.66096"
                           yFract="0.50548124"
                           z3="1.80126"
                           zFract="0.24870611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84086"
                           xFract="0.25417382"
                           y3="5.46357"
                           yFract="0.75437375"
                           z3="0.03025"
                           zFract="0.00417672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05188"
                           xFract="0.00716325"
                           y3="3.67383"
                           yFract="0.50725824"
                           z3="3.60192"
                           zFract="0.49732938"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04942"
                           xFract="0.00682359"
                           y3="5.46298"
                           yFract="0.75429229"
                           z3="5.40332"
                           zFract="0.74605483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87594"
                           xFract="0.25901744"
                           y3="3.66072"
                           yFract="0.5054481"
                           z3="5.43753"
                           zFract="0.75077832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81528"
                           xFract="0.2506419"
                           y3="5.42552"
                           yFract="0.74912006"
                           z3="3.61182"
                           zFract="0.49869631"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61701"
                           xFract="0.49941291"
                           y3="7.19309"
                           yFract="0.99317448"
                           z3="7.21915"
                           zFract="0.99677267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58328"
                           xFract="0.4947557"
                           y3="1.83918"
                           yFract="0.25394186"
                           z3="1.82518"
                           zFract="0.25200883"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40555"
                           xFract="0.74636273"
                           y3="0.01672"
                           yFract="0.00230859"
                           z3="1.7536"
                           zFract="0.24212554"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42549"
                           xFract="0.74911592"
                           y3="1.81512"
                           yFract="0.25061981"
                           z3="7.21255"
                           zFract="0.99586139"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56894"
                           xFract="0.49277572"
                           y3="7.19629"
                           yFract="0.99361631"
                           z3="3.60687"
                           zFract="0.49801285"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59436"
                           xFract="0.49628555"
                           y3="1.81528"
                           yFract="0.2506419"
                           z3="5.42319"
                           zFract="0.74879835"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45085"
                           xFract="0.75261746"
                           y3="7.20213"
                           yFract="0.99442266"
                           z3="5.46493"
                           zFract="0.75456153"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44552"
                           xFract="0.75188153"
                           y3="1.79083"
                           yFract="0.24726601"
                           z3="3.63647"
                           zFract="0.50209982"/>
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                           id="a25"
                           x3="3.5841"
                           xFract="0.49486892"
                           y3="3.62385"
                           yFract="0.50035733"
                           z3="0.00599"
                           zFract="0.00082706"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57533"
                           xFract="0.49365801"
                           y3="5.41026"
                           yFract="0.74701306"
                           z3="1.81099"
                           zFract="0.25004957"/>
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                           id="a27"
                           x3="5.4360"
                           xFract="0.75056707"
                           y3="3.6041"
                           yFract="0.49763038"
                           z3="1.91195"
                           zFract="0.26398946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45651"
                           xFract="0.75339895"
                           y3="5.4755"
                           yFract="0.75602097"
                           z3="7.23612"
                           zFract="0.99911578"/>
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                           id="a29"
                           x3="3.55884"
                           xFract="0.49138118"
                           y3="3.56298"
                           yFract="0.49195281"
                           z3="3.65791"
                           zFract="0.50506011"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59151"
                           xFract="0.49589204"
                           y3="5.37203"
                           yFract="0.74173451"
                           z3="5.49501"
                           zFract="0.75871478"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39688"
                           xFract="0.74516564"
                           y3="3.65872"
                           yFract="0.50517195"
                           z3="5.38713"
                           zFract="0.74381942"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3928"
                           xFract="0.7446023"
                           y3="5.44946"
                           yFract="0.75242554"
                           z3="3.62093"
                           zFract="0.49995416"/>
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                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s6s7;s4s6;s3;s8s10;s3s10s11;s6s8s10s11;s9s13;s4s6s8s9s13s14;s3s10s11s13s14s15;;s8s11;s2s18;;s3s16;s4s7s8s15s20;s5s17s21;s2s18s19s22;s11s12s18;s3s11s12s16s21s25;s2s18s24s25s26;s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s28s29;s20s22s24s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.81">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19834"
                           xFract="0.99389936"
                           y3="7.23572"
                           yFract="0.99906055"
                           z3="0.02536"
                           zFract="0.00350154"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20339"
                           xFract="0.99459664"
                           y3="1.72863"
                           yFract="0.23867784"
                           z3="1.79379"
                           zFract="0.24767471"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87072"
                           xFract="0.25829669"
                           y3="7.19332"
                           yFract="0.99320624"
                           z3="1.84525"
                           zFract="0.25477996"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82836"
                           xFract="0.2524479"
                           y3="1.84724"
                           yFract="0.25505473"
                           z3="7.23225"
                           zFract="0.99858143"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21978"
                           xFract="0.99685966"
                           y3="7.22295"
                           yFract="0.99729735"
                           z3="3.59543"
                           zFract="0.49643329"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05188"
                           xFract="0.00716325"
                           y3="1.83622"
                           yFract="0.25353316"
                           z3="5.4369"
                           zFract="0.75069133"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84699"
                           xFract="0.25502021"
                           y3="0.01273"
                           yFract="0.00175767"
                           z3="5.4222"
                           zFract="0.74866165"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81472"
                           xFract="0.25056458"
                           y3="1.81383"
                           yFract="0.2504417"
                           z3="3.59186"
                           zFract="0.49594037"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03233"
                           xFract="0.00446391"
                           y3="3.66244"
                           yFract="0.50568559"
                           z3="7.20957"
                           zFract="0.99544993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00661"
                           xFract="0.00091267"
                           y3="5.43097"
                           yFract="0.74987256"
                           z3="1.81448"
                           zFract="0.25053144"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83663"
                           xFract="0.25358977"
                           y3="3.65732"
                           yFract="0.50497865"
                           z3="1.80182"
                           zFract="0.24878344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84766"
                           xFract="0.25511272"
                           y3="5.46813"
                           yFract="0.75500337"
                           z3="0.02822"
                           zFract="0.00389643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05457"
                           xFract="0.00753467"
                           y3="3.67463"
                           yFract="0.5073687"
                           z3="3.59845"
                           zFract="0.49685027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04592"
                           xFract="0.00634033"
                           y3="5.46181"
                           yFract="0.75413074"
                           z3="5.40861"
                           zFract="0.74678524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88064"
                           xFract="0.25966638"
                           y3="3.66179"
                           yFract="0.50559584"
                           z3="5.44097"
                           zFract="0.75125329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80956"
                           xFract="0.24985212"
                           y3="5.42374"
                           yFract="0.74887429"
                           z3="3.60704"
                           zFract="0.49803632"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61656"
                           xFract="0.49935078"
                           y3="7.19127"
                           yFract="0.99292319"
                           z3="7.22124"
                           zFract="0.99706125"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57756"
                           xFract="0.49396592"
                           y3="1.84419"
                           yFract="0.25463361"
                           z3="1.82561"
                           zFract="0.2520682"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40727"
                           xFract="0.74660022"
                           y3="0.02488"
                           yFract="0.00343527"
                           z3="1.74072"
                           zFract="0.24034715"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42324"
                           xFract="0.74880525"
                           y3="1.81134"
                           yFract="0.25009789"
                           z3="7.21679"
                           zFract="0.99644682"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57238"
                           xFract="0.4932507"
                           y3="7.19696"
                           yFract="0.99370882"
                           z3="3.6054"
                           zFract="0.49780988"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60151"
                           xFract="0.49727277"
                           y3="1.8219"
                           yFract="0.25155595"
                           z3="5.41941"
                           zFract="0.74827643"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44502"
                           xFract="0.75181249"
                           y3="7.20586"
                           yFract="0.99493768"
                           z3="5.46229"
                           zFract="0.75419702"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44677"
                           xFract="0.75205412"
                           y3="1.78366"
                           yFract="0.24627602"
                           z3="3.63637"
                           zFract="0.50208601"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58784"
                           xFract="0.49538531"
                           y3="3.62614"
                           yFract="0.50067352"
                           z3="0.00201"
                           zFract="0.00027753"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5763"
                           xFract="0.49379194"
                           y3="5.41178"
                           yFract="0.74722293"
                           z3="1.81788"
                           zFract="0.25100089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43331"
                           xFract="0.75019565"
                           y3="3.60038"
                           yFract="0.49711675"
                           z3="1.91809"
                           zFract="0.26483723"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45687"
                           xFract="0.75344866"
                           y3="5.47425"
                           yFract="0.75584838"
                           z3="7.23516"
                           zFract="0.99898323"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56021"
                           xFract="0.49157034"
                           y3="3.5650"
                           yFract="0.49223171"
                           z3="3.66637"
                           zFract="0.50622822"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58555"
                           xFract="0.49506912"
                           y3="5.36753"
                           yFract="0.74111318"
                           z3="5.49344"
                           zFract="0.758498"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39823"
                           xFract="0.74535203"
                           y3="3.65117"
                           yFract="0.5041295"
                           z3="5.39051"
                           zFract="0.74428611"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40117"
                           xFract="0.74575797"
                           y3="5.45767"
                           yFract="0.75355912"
                           z3="3.61941"
                           zFract="0.49974429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s6s7;s4s6;s3;s8s10;s3s10s11;s6s8s10s11;s9s13;s4s6s8s9s13s14;s3s10s11s13s14s15;;s8s11;s2s18;;s3s16;s4s7s8s15s20;s5s17s21;s2s18s19s22;s11s12s18;s3s11s12s16s21s25;s2s18s24s25s26;s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s28s29;s20s22s24s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.82">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19528"
                           xFract="0.99347686"
                           y3="7.23508"
                           yFract="0.99897218"
                           z3="0.0328"
                           zFract="0.00452881"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20761"
                           xFract="0.9951793"
                           y3="1.7210"
                           yFract="0.23762434"
                           z3="1.79195"
                           zFract="0.24742065"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86679"
                           xFract="0.25775406"
                           y3="7.19201"
                           yFract="0.99302536"
                           z3="1.84955"
                           zFract="0.25537368"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8261"
                           xFract="0.25213586"
                           y3="1.84295"
                           yFract="0.25446239"
                           z3="7.23344"
                           zFract="0.99874574"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21095"
                           xFract="0.99564047"
                           y3="7.22403"
                           yFract="0.99744647"
                           z3="3.59615"
                           zFract="0.4965327"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04718"
                           xFract="0.0065143"
                           y3="1.83768"
                           yFract="0.25373475"
                           z3="5.43572"
                           zFract="0.75052841"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84786"
                           xFract="0.25514034"
                           y3="0.01384"
                           yFract="0.00191094"
                           z3="5.41621"
                           zFract="0.74783459"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80901"
                           xFract="0.24977618"
                           y3="1.81717"
                           yFract="0.25090286"
                           z3="3.59449"
                           zFract="0.4963035"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03139"
                           xFract="0.00433412"
                           y3="3.66492"
                           yFract="0.50602801"
                           z3="7.20677"
                           zFract="0.99506332"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00975"
                           xFract="0.00134622"
                           y3="5.42777"
                           yFract="0.74943072"
                           z3="1.80811"
                           zFract="0.24965192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84429"
                           xFract="0.25464741"
                           y3="3.65322"
                           yFract="0.50441255"
                           z3="1.80234"
                           zFract="0.24885523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85388"
                           xFract="0.25597154"
                           y3="5.47263"
                           yFract="0.7556247"
                           z3="0.02594"
                           zFract="0.00358162"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05695"
                           xFract="0.00786328"
                           y3="3.6749"
                           yFract="0.50740598"
                           z3="3.59522"
                           zFract="0.49640429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04218"
                           xFract="0.00582394"
                           y3="5.46046"
                           yFract="0.75394434"
                           z3="5.41415"
                           zFract="0.74755016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8844"
                           xFract="0.26018554"
                           y3="3.66248"
                           yFract="0.50569111"
                           z3="5.44445"
                           zFract="0.75173379"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80386"
                           xFract="0.2490651"
                           y3="5.42204"
                           yFract="0.74863956"
                           z3="3.6025"
                           zFract="0.49740947"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61613"
                           xFract="0.49929141"
                           y3="7.19008"
                           yFract="0.99275888"
                           z3="7.22348"
                           zFract="0.99737053"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57223"
                           xFract="0.49322998"
                           y3="1.84892"
                           yFract="0.25528669"
                           z3="1.82581"
                           zFract="0.25209582"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40867"
                           xFract="0.74679352"
                           y3="0.03288"
                           yFract="0.00453985"
                           z3="1.72838"
                           zFract="0.23864332"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42089"
                           xFract="0.74848078"
                           y3="1.80792"
                           yFract="0.24962568"
                           z3="7.22108"
                           zFract="0.99703915"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57654"
                           xFract="0.49382508"
                           y3="7.19799"
                           yFract="0.99385104"
                           z3="3.60427"
                           zFract="0.49765386"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60905"
                           xFract="0.49831385"
                           y3="1.82819"
                           yFract="0.25242443"
                           z3="5.41573"
                           zFract="0.74776832"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43892"
                           xFract="0.75097024"
                           y3="7.20997"
                           yFract="0.99550516"
                           z3="5.45917"
                           zFract="0.75376623"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44792"
                           xFract="0.7522129"
                           y3="1.77634"
                           yFract="0.24526532"
                           z3="3.63641"
                           zFract="0.50209154"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59236"
                           xFract="0.4960094"
                           y3="3.62834"
                           yFract="0.50097728"
                           z3="7.24082"
                           zFract="0.99976472"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57814"
                           xFract="0.494046"
                           y3="5.41319"
                           yFract="0.74741761"
                           z3="1.82488"
                           zFract="0.25196741"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43053"
                           xFract="0.74981181"
                           y3="3.59675"
                           yFract="0.49661554"
                           z3="1.92353"
                           zFract="0.26558835"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45706"
                           xFract="0.75347489"
                           y3="5.47211"
                           yFract="0.7555529"
                           z3="7.23439"
                           zFract="0.99887691"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56219"
                           xFract="0.49184373"
                           y3="3.56758"
                           yFract="0.49258794"
                           z3="3.67444"
                           zFract="0.50734247"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58003"
                           xFract="0.49430696"
                           y3="5.36376"
                           yFract="0.74059264"
                           z3="5.4912"
                           zFract="0.75818872"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40008"
                           xFract="0.74560747"
                           y3="3.64333"
                           yFract="0.503047"
                           z3="5.39418"
                           zFract="0.74479284"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40962"
                           xFract="0.74692469"
                           y3="5.4659"
                           yFract="0.75469546"
                           z3="3.61788"
                           zFract="0.49953304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s6s7;s4s6;s3;s8s10;s3s10s11;s6s8s10s11;s9s13;s4s6s8s9s13s14;s3s10s11s13s14s15;;s8s11;s2s18;;s3s16;s4s7s8s15s20;s5s17s21;s2s18s19s22;s4s15s20s22;s3s11s12s16s21;s2s18s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s20s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.83">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19304"
                           xFract="0.99316758"
                           y3="7.23452"
                           yFract="0.99889486"
                           z3="0.03989"
                           zFract="0.00550775"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21241"
                           xFract="0.99584206"
                           y3="1.71415"
                           yFract="0.23667854"
                           z3="1.79015"
                           zFract="0.24717212"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86218"
                           xFract="0.25711755"
                           y3="7.19129"
                           yFract="0.99292595"
                           z3="1.85347"
                           zFract="0.25591493"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8236"
                           xFract="0.25179067"
                           y3="1.83813"
                           yFract="0.25379688"
                           z3="7.23483"
                           zFract="0.99893766"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20222"
                           xFract="0.99443509"
                           y3="7.22527"
                           yFract="0.99761768"
                           z3="3.5971"
                           zFract="0.49666387"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04213"
                           xFract="0.00581703"
                           y3="1.83908"
                           yFract="0.25392805"
                           z3="5.43442"
                           zFract="0.75034891"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84835"
                           xFract="0.25520799"
                           y3="0.01496"
                           yFract="0.00206558"
                           z3="5.41021"
                           zFract="0.74700615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80282"
                           xFract="0.24892151"
                           y3="1.82037"
                           yFract="0.2513447"
                           z3="3.5973"
                           zFract="0.49669148"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03012"
                           xFract="0.00415877"
                           y3="3.6672"
                           yFract="0.50634282"
                           z3="7.20422"
                           zFract="0.99471124"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01272"
                           xFract="0.00175629"
                           y3="5.42456"
                           yFract="0.74898751"
                           z3="1.80153"
                           zFract="0.24874339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85151"
                           xFract="0.2556443"
                           y3="3.64868"
                           yFract="0.5037857"
                           z3="1.80279"
                           zFract="0.24891737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85949"
                           xFract="0.25674613"
                           y3="5.47705"
                           yFract="0.75623498"
                           z3="0.02344"
                           zFract="0.00323644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0590"
                           xFract="0.00814633"
                           y3="3.67462"
                           yFract="0.50736732"
                           z3="3.59224"
                           zFract="0.49599283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03823"
                           xFract="0.00527855"
                           y3="5.45897"
                           yFract="0.75373861"
                           z3="5.41991"
                           zFract="0.74834547"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88714"
                           xFract="0.26056386"
                           y3="3.66276"
                           yFract="0.50572977"
                           z3="5.44801"
                           zFract="0.75222533"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79815"
                           xFract="0.24827671"
                           y3="5.42041"
                           yFract="0.7484145"
                           z3="3.59821"
                           zFract="0.49681713"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61571"
                           xFract="0.49923342"
                           y3="7.18956"
                           yFract="0.99268708"
                           z3="7.22585"
                           zFract="0.99769776"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56728"
                           xFract="0.49254652"
                           y3="1.85336"
                           yFract="0.25589974"
                           z3="1.82581"
                           zFract="0.25209582"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40968"
                           xFract="0.74693298"
                           y3="0.04069"
                           yFract="0.00561821"
                           z3="1.71661"
                           zFract="0.2370182"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41843"
                           xFract="0.74814112"
                           y3="1.80491"
                           yFract="0.24921008"
                           z3="7.22541"
                           zFract="0.99763701"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58142"
                           xFract="0.49449888"
                           y3="7.1994"
                           yFract="0.99404572"
                           z3="3.60346"
                           zFract="0.49754202"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61694"
                           xFract="0.49940325"
                           y3="1.83411"
                           yFract="0.25324183"
                           z3="5.41218"
                           zFract="0.74727816"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43253"
                           xFract="0.75008795"
                           y3="7.21445"
                           yFract="0.99612373"
                           z3="5.45563"
                           zFract="0.75327745"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44898"
                           xFract="0.75235926"
                           y3="1.7689"
                           yFract="0.24423806"
                           z3="3.63653"
                           zFract="0.5021081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59768"
                           xFract="0.49674395"
                           y3="3.63043"
                           yFract="0.50126586"
                           z3="7.23741"
                           zFract="0.99929389"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5809"
                           xFract="0.49442708"
                           y3="5.4145"
                           yFract="0.74759849"
                           z3="1.83199"
                           zFract="0.25294911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42769"
                           xFract="0.74941968"
                           y3="3.5932"
                           yFract="0.49612538"
                           z3="1.92827"
                           zFract="0.26624282"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45705"
                           xFract="0.75347351"
                           y3="5.46909"
                           yFract="0.75513592"
                           z3="7.23381"
                           zFract="0.99879683"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5648"
                           xFract="0.4922041"
                           y3="3.57073"
                           yFract="0.49302287"
                           z3="3.68208"
                           zFract="0.50839735"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57501"
                           xFract="0.49361383"
                           y3="5.36075"
                           yFract="0.74017704"
                           z3="5.48826"
                           zFract="0.75778278"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40247"
                           xFract="0.74593747"
                           y3="3.63524"
                           yFract="0.50192999"
                           z3="5.39811"
                           zFract="0.74533547"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41815"
                           xFract="0.74810246"
                           y3="5.47409"
                           yFract="0.75582628"
                           z3="3.61632"
                           zFract="0.49931764"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s6s7;s4s6;s3;s8s10;s3s10s11;s6s8s10s11;s9s13;s4s6s8s9s13s14;s3s10s11s13s14s15;;s8s11;s2s18;;s3s16;s4s7s8s15s20;s5s17s21;s2s18s19s22;s4s15s20s22;s3s11s12s16s21;s2s18s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s20s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.84">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19166"
                           xFract="0.99297703"
                           y3="7.23404"
                           yFract="0.99882859"
                           z3="0.04651"
                           zFract="0.00642179"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21778"
                           xFract="0.99658351"
                           y3="1.70815"
                           yFract="0.2358501"
                           z3="1.78843"
                           zFract="0.24693463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85691"
                           xFract="0.2563899"
                           y3="7.19118"
                           yFract="0.99291076"
                           z3="1.85701"
                           zFract="0.25640371"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82086"
                           xFract="0.25141235"
                           y3="1.83279"
                           yFract="0.25305957"
                           z3="7.2364"
                           zFract="0.99915444"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19363"
                           xFract="0.99324904"
                           y3="7.22662"
                           yFract="0.99780408"
                           z3="3.59828"
                           zFract="0.4968268"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03674"
                           xFract="0.00507282"
                           y3="1.84041"
                           yFract="0.25411169"
                           z3="5.43304"
                           zFract="0.75015837"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84846"
                           xFract="0.25522318"
                           y3="0.01609"
                           yFract="0.0022216"
                           z3="5.4042"
                           zFract="0.74617633"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79617"
                           xFract="0.24800332"
                           y3="1.82343"
                           yFract="0.2517672"
                           z3="3.6003"
                           zFract="0.49710571"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02854"
                           xFract="0.00394062"
                           y3="3.66923"
                           yFract="0.50662311"
                           z3="7.20194"
                           zFract="0.99439643"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01551"
                           xFract="0.00214152"
                           y3="5.42131"
                           yFract="0.74853877"
                           z3="1.79473"
                           zFract="0.24780449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85827"
                           xFract="0.25657768"
                           y3="3.64374"
                           yFract="0.50310361"
                           z3="1.80312"
                           zFract="0.24896293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86449"
                           xFract="0.2574365"
                           y3="5.48137"
                           yFract="0.75683146"
                           z3="0.02075"
                           zFract="0.00286502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0607"
                           xFract="0.00838106"
                           y3="3.6738"
                           yFract="0.5072541"
                           z3="3.5895"
                           zFract="0.49561451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03406"
                           xFract="0.00470278"
                           y3="5.45734"
                           yFract="0.75351355"
                           z3="5.4259"
                           zFract="0.74917253"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8888"
                           xFract="0.26079306"
                           y3="3.6626"
                           yFract="0.50570768"
                           z3="5.45164"
                           zFract="0.75272654"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79244"
                           xFract="0.24748831"
                           y3="5.41889"
                           yFract="0.74820463"
                           z3="3.59421"
                           zFract="0.49626484"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61528"
                           xFract="0.49917404"
                           y3="7.1897"
                           yFract="0.99270641"
                           z3="7.22832"
                           zFract="0.99803881"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56272"
                           xFract="0.49191691"
                           y3="1.85748"
                           yFract="0.2564686"
                           z3="1.82563"
                           zFract="0.25207096"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41026"
                           xFract="0.74701306"
                           y3="0.04826"
                           yFract="0.00666342"
                           z3="1.70551"
                           zFract="0.23548558"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41585"
                           xFract="0.74778489"
                           y3="1.80235"
                           yFract="0.24885661"
                           z3="7.22975"
                           zFract="0.99823625"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5870"
                           xFract="0.49526933"
                           y3="7.2012"
                           yFract="0.99429425"
                           z3="3.60296"
                           zFract="0.49747298"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62515"
                           xFract="0.50053683"
                           y3="1.83961"
                           yFract="0.25400123"
                           z3="5.4088"
                           zFract="0.74681147"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42586"
                           xFract="0.749167"
                           y3="7.21926"
                           yFract="0.99678786"
                           z3="5.45172"
                           zFract="0.75273758"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44993"
                           xFract="0.75249043"
                           y3="1.76136"
                           yFract="0.24319698"
                           z3="3.6367"
                           zFract="0.50213158"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60381"
                           xFract="0.49759034"
                           y3="3.63241"
                           yFract="0.50153924"
                           z3="7.23434"
                           zFract="0.99887001"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58458"
                           xFract="0.49493519"
                           y3="5.4157"
                           yFract="0.74776418"
                           z3="1.83919"
                           zFract="0.25394324"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4248"
                           xFract="0.74902065"
                           y3="3.58973"
                           yFract="0.49564627"
                           z3="1.93232"
                           zFract="0.26680202"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4568"
                           xFract="0.75343899"
                           y3="5.46516"
                           yFract="0.75459329"
                           z3="7.2334"
                           zFract="0.99874022"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56806"
                           xFract="0.49265422"
                           y3="3.57446"
                           yFract="0.49353789"
                           z3="3.68926"
                           zFract="0.50938872"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57054"
                           xFract="0.49299664"
                           y3="5.35859"
                           yFract="0.7398788"
                           z3="5.4846"
                           zFract="0.75727744"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40543"
                           xFract="0.74634616"
                           y3="3.62694"
                           yFract="0.50078398"
                           z3="5.40227"
                           zFract="0.74590985"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42678"
                           xFract="0.74929403"
                           y3="5.48222"
                           yFract="0.75694882"
                           z3="3.61473"
                           zFract="0.4990981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s6s7;s4s6;s3;s8s10;s3s10s11;s6s8s10s11;s9s13;s4s6s8s9s13s14;s3s10s11s13s14s15;;s8s11;s2s18;;s3s16;s4s7s8s15s20;s5s17s21;s2s18s19s22;s4s15s20s22;s3s11s12s16s21;s2s18s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s20s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.85">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19117"
                           xFract="0.99290938"
                           y3="7.2336"
                           yFract="0.99876783"
                           z3="0.05256"
                           zFract="0.00725714"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22376"
                           xFract="0.99740919"
                           y3="1.70307"
                           yFract="0.23514869"
                           z3="1.78679"
                           zFract="0.24670819"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85099"
                           xFract="0.2555725"
                           y3="7.19167"
                           yFract="0.99297841"
                           z3="1.8602"
                           zFract="0.25684416"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8179"
                           xFract="0.25100366"
                           y3="1.82692"
                           yFract="0.25224908"
                           z3="7.23811"
                           zFract="0.99939054"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18523"
                           xFract="0.99208922"
                           y3="7.22807"
                           yFract="0.99800429"
                           z3="3.5997"
                           zFract="0.49702286"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03102"
                           xFract="0.00428304"
                           y3="1.84166"
                           yFract="0.25428428"
                           z3="5.43158"
                           zFract="0.74995678"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84818"
                           xFract="0.25518452"
                           y3="0.01724"
                           yFract="0.00238039"
                           z3="5.39816"
                           zFract="0.74534237"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78909"
                           xFract="0.24702576"
                           y3="1.82634"
                           yFract="0.252169"
                           z3="3.60352"
                           zFract="0.4975503"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02666"
                           xFract="0.00368104"
                           y3="3.67099"
                           yFract="0.50686611"
                           z3="7.19998"
                           zFract="0.9941258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01812"
                           xFract="0.00250189"
                           y3="5.4180"
                           yFract="0.74808175"
                           z3="1.7877"
                           zFract="0.24683384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86458"
                           xFract="0.25744892"
                           y3="3.63841"
                           yFract="0.50236768"
                           z3="1.80331"
                           zFract="0.24898916"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86885"
                           xFract="0.2580385"
                           y3="5.48559"
                           yFract="0.75741413"
                           z3="0.01789"
                           zFract="0.00247013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06201"
                           xFract="0.00856193"
                           y3="3.67241"
                           yFract="0.50706218"
                           z3="3.58702"
                           zFract="0.49527209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02967"
                           xFract="0.00409664"
                           y3="5.45562"
                           yFract="0.75327607"
                           z3="5.43209"
                           zFract="0.7500272"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8893"
                           xFract="0.2608621"
                           y3="3.66194"
                           yFract="0.50561655"
                           z3="5.45537"
                           zFract="0.75324155"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78671"
                           xFract="0.24669715"
                           y3="5.41748"
                           yFract="0.74800995"
                           z3="3.59052"
                           zFract="0.49575535"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61481"
                           xFract="0.49910915"
                           y3="7.19054"
                           yFract="0.99282239"
                           z3="7.23087"
                           zFract="0.99839089"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55856"
                           xFract="0.49134252"
                           y3="1.86125"
                           yFract="0.25698914"
                           z3="1.82529"
                           zFract="0.25202402"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41037"
                           xFract="0.74702825"
                           y3="0.05554"
                           yFract="0.0076686"
                           z3="1.69513"
                           zFract="0.23405238"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41316"
                           xFract="0.74741347"
                           y3="1.80029"
                           yFract="0.24857218"
                           z3="7.23409"
                           zFract="0.99883549"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59323"
                           xFract="0.49612953"
                           y3="7.2034"
                           yFract="0.99459802"
                           z3="3.60275"
                           zFract="0.49744398"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63363"
                           xFract="0.50170769"
                           y3="1.84464"
                           yFract="0.25469574"
                           z3="5.40561"
                           zFract="0.74637102"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41889"
                           xFract="0.74820463"
                           y3="7.22439"
                           yFract="0.99749618"
                           z3="5.44751"
                           zFract="0.75215629"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45077"
                           xFract="0.75260641"
                           y3="1.75377"
                           yFract="0.24214901"
                           z3="3.63687"
                           zFract="0.50215505"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61073"
                           xFract="0.49854581"
                           y3="3.63428"
                           yFract="0.50179744"
                           z3="7.23166"
                           zFract="0.99849997"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58919"
                           xFract="0.49557171"
                           y3="5.4168"
                           yFract="0.74791606"
                           z3="1.84649"
                           zFract="0.25495117"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42185"
                           xFract="0.74861333"
                           y3="3.58633"
                           yFract="0.49517682"
                           z3="1.9357"
                           zFract="0.2672687"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45627"
                           xFract="0.75336582"
                           y3="5.46034"
                           yFract="0.75392777"
                           z3="7.23314"
                           zFract="0.99870432"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57199"
                           xFract="0.49319685"
                           y3="3.57881"
                           yFract="0.49413851"
                           z3="3.69592"
                           zFract="0.51030828"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5667"
                           xFract="0.49246644"
                           y3="5.35732"
                           yFract="0.73970345"
                           z3="5.48016"
                           zFract="0.75666439"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40898"
                           xFract="0.74683632"
                           y3="3.61848"
                           yFract="0.49961588"
                           z3="5.40663"
                           zFract="0.74651185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4355"
                           xFract="0.75049803"
                           y3="5.49023"
                           yFract="0.75805479"
                           z3="3.61312"
                           zFract="0.49887581"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s6s7;s4s6;s3;s8s10;s3s10s11;s6s8s10s11;s9s13;s4s6s8s9s13s14;s3s10s11s13s14s15;;s8s11;s2s18;;s3s16;s4s7s8s15s20;s5s17s21;s2s18s19s22;s4s15s20s22;s3s11s12s16s21;s2s18s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s20s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.86">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19161"
                           xFract="0.99297013"
                           y3="7.23317"
                           yFract="0.99870846"
                           z3="0.05794"
                           zFract="0.00799997"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23035"
                           xFract="0.99831909"
                           y3="1.6990"
                           yFract="0.23458673"
                           z3="1.78526"
                           zFract="0.24649694"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84445"
                           xFract="0.2546695"
                           y3="7.19277"
                           yFract="0.9931303"
                           z3="1.86305"
                           zFract="0.25723767"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81473"
                           xFract="0.25056596"
                           y3="1.82051"
                           yFract="0.25136403"
                           z3="7.2399"
                           zFract="0.9996377"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17706"
                           xFract="0.99096116"
                           y3="7.2296"
                           yFract="0.99821554"
                           z3="3.60138"
                           zFract="0.49725482"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02496"
                           xFract="0.00344631"
                           y3="1.84281"
                           yFract="0.25444306"
                           z3="5.43009"
                           zFract="0.74975105"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84751"
                           xFract="0.25509201"
                           y3="0.01843"
                           yFract="0.00254469"
                           z3="5.39208"
                           zFract="0.74450288"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7816"
                           xFract="0.24599159"
                           y3="1.82911"
                           yFract="0.25255146"
                           z3="3.60697"
                           zFract="0.49802665"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0245"
                           xFract="0.0033828"
                           y3="3.67243"
                           yFract="0.50706494"
                           z3="7.19836"
                           zFract="0.99390213"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02054"
                           xFract="0.00283603"
                           y3="5.41461"
                           yFract="0.74761368"
                           z3="1.78046"
                           zFract="0.24583419"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87041"
                           xFract="0.25825389"
                           y3="3.63273"
                           yFract="0.50158343"
                           z3="1.80333"
                           zFract="0.24899193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87258"
                           xFract="0.25855351"
                           y3="5.4897"
                           yFract="0.75798161"
                           z3="0.01489"
                           zFract="0.00205591"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0629"
                           xFract="0.00868482"
                           y3="3.67046"
                           yFract="0.50679294"
                           z3="3.58479"
                           zFract="0.49496419"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02508"
                           xFract="0.00346288"
                           y3="5.45382"
                           yFract="0.75302754"
                           z3="5.43849"
                           zFract="0.75091087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88858"
                           xFract="0.26076268"
                           y3="3.66077"
                           yFract="0.505455"
                           z3="5.4592"
                           zFract="0.75377037"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78095"
                           xFract="0.24590184"
                           y3="5.41621"
                           yFract="0.74783459"
                           z3="3.58716"
                           zFract="0.49529142"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6143"
                           xFract="0.49903873"
                           y3="7.19207"
                           yFract="0.99303364"
                           z3="7.23348"
                           zFract="0.99875126"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5548"
                           xFract="0.49082336"
                           y3="1.86464"
                           yFract="0.25745721"
                           z3="1.82481"
                           zFract="0.25195774"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40995"
                           xFract="0.74697026"
                           y3="0.06249"
                           yFract="0.00862821"
                           z3="1.68555"
                           zFract="0.23272964"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41038"
                           xFract="0.74702963"
                           y3="1.79878"
                           yFract="0.24836369"
                           z3="7.23841"
                           zFract="0.99943197"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60011"
                           xFract="0.49707947"
                           y3="7.20602"
                           yFract="0.99495977"
                           z3="3.6028"
                           zFract="0.49745089"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64231"
                           xFract="0.50290617"
                           y3="1.84915"
                           yFract="0.25531845"
                           z3="5.40264"
                           zFract="0.74596094"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41162"
                           xFract="0.74720084"
                           y3="7.2298"
                           yFract="0.99824315"
                           z3="5.44305"
                           zFract="0.75154049"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45146"
                           xFract="0.75270168"
                           y3="1.74617"
                           yFract="0.24109965"
                           z3="3.63699"
                           zFract="0.50217162"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61846"
                           xFract="0.49961312"
                           y3="3.63601"
                           yFract="0.50203631"
                           z3="7.22938"
                           zFract="0.99818516"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59476"
                           xFract="0.49634078"
                           y3="5.4178"
                           yFract="0.74805413"
                           z3="1.85389"
                           zFract="0.25597292"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41887"
                           xFract="0.74820187"
                           y3="3.58301"
                           yFract="0.49471842"
                           z3="1.93841"
                           zFract="0.26764288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45543"
                           xFract="0.75324983"
                           y3="5.45464"
                           yFract="0.75314076"
                           z3="7.23304"
                           zFract="0.99869051"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5766"
                           xFract="0.49383337"
                           y3="3.58378"
                           yFract="0.49482473"
                           z3="3.70203"
                           zFract="0.51115191"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56354"
                           xFract="0.49203013"
                           y3="5.3570"
                           yFract="0.73965927"
                           z3="5.47492"
                           zFract="0.75594088"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41316"
                           xFract="0.74741347"
                           y3="3.60988"
                           yFract="0.49842845"
                           z3="5.41118"
                           zFract="0.74714009"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44431"
                           xFract="0.75171446"
                           y3="5.49807"
                           yFract="0.75913728"
                           z3="3.61148"
                           zFract="0.49864937"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s6s7;s4s6;s3;s8s10;s3s10s11;s6s8s10s11;s9s13;s4s6s8s9s13s14;s3s10s11s13s14s15;;s8s11;s2s18;;s3s16;s4s7s8s15s20;s5s17s21;s2s18s19s22;s4s15s20s22;s3s11s12s16s21;s2s18s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s20s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.87">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19299"
                           xFract="0.99316067"
                           y3="7.23273"
                           yFract="0.99864771"
                           z3="0.06254"
                           zFract="0.00863511"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23755"
                           xFract="0.99931322"
                           y3="1.69601"
                           yFract="0.23417389"
                           z3="1.78387"
                           zFract="0.24630502"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83732"
                           xFract="0.25368504"
                           y3="7.19446"
                           yFract="0.99336364"
                           z3="1.8656"
                           zFract="0.25758976"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81137"
                           xFract="0.25010204"
                           y3="1.81356"
                           yFract="0.25040442"
                           z3="7.24175"
                           zFract="0.99989313"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16918"
                           xFract="0.98987314"
                           y3="7.23121"
                           yFract="0.99843784"
                           z3="3.6033"
                           zFract="0.49751993"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01858"
                           xFract="0.0025654"
                           y3="1.84382"
                           yFract="0.25458252"
                           z3="5.4286"
                           zFract="0.74954532"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84643"
                           xFract="0.25494289"
                           y3="0.01967"
                           yFract="0.0027159"
                           z3="5.38596"
                           zFract="0.74365787"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77374"
                           xFract="0.24490633"
                           y3="1.83173"
                           yFract="0.25291321"
                           z3="3.61068"
                           zFract="0.49853891"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02209"
                           xFract="0.00305004"
                           y3="3.67349"
                           yFract="0.5072113"
                           z3="7.19712"
                           zFract="0.99373091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02275"
                           xFract="0.00314117"
                           y3="5.41111"
                           yFract="0.74713042"
                           z3="1.77299"
                           zFract="0.24480278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87574"
                           xFract="0.25898982"
                           y3="3.62675"
                           yFract="0.50075775"
                           z3="1.80315"
                           zFract="0.24896707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87568"
                           xFract="0.25898154"
                           y3="5.49366"
                           yFract="0.75852838"
                           z3="0.01177"
                           zFract="0.00162512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06333"
                           xFract="0.00874419"
                           y3="3.66793"
                           yFract="0.50644361"
                           z3="3.58281"
                           zFract="0.4946908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02026"
                           xFract="0.00279737"
                           y3="5.45196"
                           yFract="0.75277072"
                           z3="5.44508"
                           zFract="0.75182077"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88661"
                           xFract="0.26049068"
                           y3="3.65905"
                           yFract="0.50521752"
                           z3="5.46317"
                           zFract="0.75431852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77517"
                           xFract="0.24510378"
                           y3="5.41509"
                           yFract="0.74767995"
                           z3="3.58415"
                           zFract="0.49487582"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6137"
                           xFract="0.49895589"
                           y3="7.1943"
                           yFract="0.99334155"
                           z3="7.23614"
                           zFract="0.99911854"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55144"
                           xFract="0.49035944"
                           y3="1.86762"
                           yFract="0.25786867"
                           z3="1.82423"
                           zFract="0.25187766"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40898"
                           xFract="0.74683632"
                           y3="0.06905"
                           yFract="0.00953397"
                           z3="1.67684"
                           zFract="0.23152702"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4075"
                           xFract="0.74663198"
                           y3="1.79786"
                           yFract="0.24823666"
                           z3="0.00019"
                           zFract="0.00002623"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60758"
                           xFract="0.49811088"
                           y3="7.20906"
                           yFract="0.99537951"
                           z3="3.6031"
                           zFract="0.49749231"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65114"
                           xFract="0.50412536"
                           y3="1.8531"
                           yFract="0.25586384"
                           z3="5.39992"
                           zFract="0.74558538"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40406"
                           xFract="0.746157"
                           y3="7.23546"
                           yFract="0.99902465"
                           z3="5.43843"
                           zFract="0.75090259"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45201"
                           xFract="0.75277762"
                           y3="1.73861"
                           yFract="0.24005581"
                           z3="3.63698"
                           zFract="0.50217024"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62699"
                           xFract="0.50079088"
                           y3="3.63762"
                           yFract="0.5022586"
                           z3="7.22753"
                           zFract="0.99792973"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60127"
                           xFract="0.49723964"
                           y3="5.4187"
                           yFract="0.7481784"
                           z3="1.86137"
                           zFract="0.25700571"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41588"
                           xFract="0.74778903"
                           y3="3.57975"
                           yFract="0.4942683"
                           z3="1.94045"
                           zFract="0.26792455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45425"
                           xFract="0.75308691"
                           y3="5.44807"
                           yFract="0.75223361"
                           z3="7.23308"
                           zFract="0.99869603"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5819"
                           xFract="0.49456515"
                           y3="3.58939"
                           yFract="0.49559932"
                           z3="3.70756"
                           zFract="0.51191546"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56111"
                           xFract="0.49169461"
                           y3="5.3577"
                           yFract="0.73975592"
                           z3="5.46885"
                           zFract="0.75510278"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41801"
                           xFract="0.74808313"
                           y3="3.6012"
                           yFract="0.49722997"
                           z3="5.41588"
                           zFract="0.74778903"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45324"
                           xFract="0.75294745"
                           y3="5.5057"
                           yFract="0.76019078"
                           z3="3.6098"
                           zFract="0.4984174"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s6s7;s4s6;s3;s8s10;s3s10s11;s6s8s10s11;s9s13;s4s6s8s9s13s14;s3s10s11s13s14s15;;s8s11;s2s18;s2s18s19;s3s16;s4s7s8s15;s5s17s21;s2s18s19s22;s4s15s22;s3s11s12s16s21;s2s18s20s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19535"
                           xFract="0.99348652"
                           y3="7.23226"
                           yFract="0.99858281"
                           z3="0.06627"
                           zFract="0.00915013"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00283"
                           xFract="0.00039075"
                           y3="1.69419"
                           yFract="0.23392259"
                           z3="1.78265"
                           zFract="0.24613657"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82964"
                           xFract="0.25262464"
                           y3="7.19675"
                           yFract="0.99367983"
                           z3="1.86788"
                           zFract="0.25790456"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80782"
                           xFract="0.24961188"
                           y3="1.80606"
                           yFract="0.24936887"
                           z3="0.00107"
                           zFract="0.00014774"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16167"
                           xFract="0.98883621"
                           y3="7.23286"
                           yFract="0.99866566"
                           z3="3.60547"
                           zFract="0.49781954"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01186"
                           xFract="0.00163755"
                           y3="1.84467"
                           yFract="0.25469988"
                           z3="5.42714"
                           zFract="0.74934374"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84495"
                           xFract="0.25473854"
                           y3="0.02097"
                           yFract="0.0028954"
                           z3="5.37978"
                           zFract="0.74280458"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76555"
                           xFract="0.24377551"
                           y3="1.83421"
                           yFract="0.25325563"
                           z3="3.61468"
                           zFract="0.4990912"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01944"
                           xFract="0.00268415"
                           y3="3.67412"
                           yFract="0.50729828"
                           z3="7.1963"
                           zFract="0.99361769"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02476"
                           xFract="0.0034187"
                           y3="5.40748"
                           yFract="0.74662921"
                           z3="1.76531"
                           zFract="0.24374237"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88057"
                           xFract="0.25965672"
                           y3="3.6205"
                           yFract="0.49989479"
                           z3="1.80274"
                           zFract="0.24891046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87816"
                           xFract="0.25932396"
                           y3="5.49748"
                           yFract="0.75905582"
                           z3="0.00855"
                           zFract="0.00118053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06326"
                           xFract="0.00873452"
                           y3="3.66482"
                           yFract="0.5060142"
                           z3="3.58108"
                           zFract="0.49445193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01523"
                           xFract="0.00210286"
                           y3="5.45006"
                           yFract="0.75250838"
                           z3="5.45183"
                           zFract="0.75275277"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88334"
                           xFract="0.26003918"
                           y3="3.65673"
                           yFract="0.50489719"
                           z3="5.46728"
                           zFract="0.754886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76934"
                           xFract="0.24429881"
                           y3="5.41412"
                           yFract="0.74754602"
                           z3="3.58152"
                           zFract="0.49451269"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61302"
                           xFract="0.498862"
                           y3="7.19726"
                           yFract="0.99375025"
                           z3="7.23882"
                           zFract="0.99948858"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54851"
                           xFract="0.48995488"
                           y3="1.87013"
                           yFract="0.25821523"
                           z3="1.82357"
                           zFract="0.25178653"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40743"
                           xFract="0.74662231"
                           y3="0.07518"
                           yFract="0.01038036"
                           z3="1.66908"
                           zFract="0.23045557"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40456"
                           xFract="0.74622604"
                           y3="1.79759"
                           yFract="0.24819938"
                           z3="0.00444"
                           zFract="0.00061305"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6156"
                           xFract="0.49921823"
                           y3="7.21256"
                           yFract="0.99586277"
                           z3="3.6036"
                           zFract="0.49756135"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66006"
                           xFract="0.50535697"
                           y3="1.85647"
                           yFract="0.25632915"
                           z3="5.39748"
                           zFract="0.74524848"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39621"
                           xFract="0.74507313"
                           y3="7.24133"
                           yFract="0.99983514"
                           z3="5.43372"
                           zFract="0.75025226"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4524"
                           xFract="0.75283147"
                           y3="1.73117"
                           yFract="0.23902855"
                           z3="3.6368"
                           zFract="0.50214538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63629"
                           xFract="0.50207497"
                           y3="3.63912"
                           yFract="0.50246571"
                           z3="7.22613"
                           zFract="0.99773642"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60874"
                           xFract="0.49827104"
                           y3="5.41953"
                           yFract="0.748293"
                           z3="1.86893"
                           zFract="0.25804954"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41288"
                           xFract="0.74737481"
                           y3="3.57655"
                           yFract="0.49382646"
                           z3="1.94182"
                           zFract="0.26811371"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45267"
                           xFract="0.75286875"
                           y3="5.44065"
                           yFract="0.75120911"
                           z3="7.23326"
                           zFract="0.99872089"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58792"
                           xFract="0.49539636"
                           y3="3.59565"
                           yFract="0.49646366"
                           z3="3.71246"
                           zFract="0.51259202"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55945"
                           xFract="0.49146541"
                           y3="5.35945"
                           yFract="0.73999755"
                           z3="5.46192"
                           zFract="0.75414593"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42356"
                           xFract="0.74884943"
                           y3="3.59247"
                           yFract="0.49602459"
                           z3="5.42071"
                           zFract="0.74845593"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46228"
                           xFract="0.75419564"
                           y3="5.51303"
                           yFract="0.76120286"
                           z3="3.60808"
                           zFract="0.49817992"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s6;s2s6s7;s6;s3;s4s8s10;s3s10s11;s2s6s8s10s11;s9s13;s6s8s9s13s14;s3s10s11s13s14s15;;s4s8s11;s18;s18s19;s3s16;s7s8s15;s5s17s21;s18s19s22;s15s22;s3s11s12s16s21;s18s20s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.89">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19868"
                           xFract="0.99394631"
                           y3="7.23174"
                           yFract="0.99851102"
                           z3="0.06901"
                           zFract="0.00952845"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01123"
                           xFract="0.00155056"
                           y3="1.69364"
                           yFract="0.23384665"
                           z3="1.7816"
                           zFract="0.24599159"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82145"
                           xFract="0.25149382"
                           y3="7.19962"
                           yFract="0.9940761"
                           z3="1.8699"
                           zFract="0.25818347"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80411"
                           xFract="0.24909962"
                           y3="1.79802"
                           yFract="0.24825876"
                           z3="0.00287"
                           zFract="0.00039627"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1546"
                           xFract="0.98786003"
                           y3="7.23457"
                           yFract="0.99890176"
                           z3="3.6079"
                           zFract="0.49815506"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00482"
                           xFract="0.00066551"
                           y3="1.84534"
                           yFract="0.25479239"
                           z3="5.42575"
                           zFract="0.74915182"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84304"
                           xFract="0.25447482"
                           y3="0.02233"
                           yFract="0.00308318"
                           z3="5.37353"
                           zFract="0.74194162"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75708"
                           xFract="0.24260603"
                           y3="1.83655"
                           yFract="0.25357872"
                           z3="3.61899"
                           zFract="0.4996863"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01657"
                           xFract="0.00228788"
                           y3="3.67426"
                           yFract="0.50731761"
                           z3="7.19594"
                           zFract="0.99356799"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02654"
                           xFract="0.00366447"
                           y3="5.40369"
                           yFract="0.74610592"
                           z3="1.75743"
                           zFract="0.24265436"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88486"
                           xFract="0.26024905"
                           y3="3.61404"
                           yFract="0.49900283"
                           z3="1.80207"
                           zFract="0.24881795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88003"
                           xFract="0.25958216"
                           y3="5.50111"
                           yFract="0.75955703"
                           z3="0.00525"
                           zFract="0.00072489"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06263"
                           xFract="0.00864754"
                           y3="3.66112"
                           yFract="0.50550333"
                           z3="3.57959"
                           zFract="0.4942462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00997"
                           xFract="0.00137659"
                           y3="5.44815"
                           yFract="0.75224466"
                           z3="5.45876"
                           zFract="0.75370962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87875"
                           xFract="0.25940542"
                           y3="3.6538"
                           yFract="0.50449263"
                           z3="5.47155"
                           zFract="0.75547558"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76348"
                           xFract="0.2434897"
                           y3="5.41333"
                           yFract="0.74743694"
                           z3="3.57929"
                           zFract="0.49420478"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61221"
                           xFract="0.49875016"
                           y3="7.20094"
                           yFract="0.99425836"
                           z3="7.24151"
                           zFract="0.99985999"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54601"
                           xFract="0.4896097"
                           y3="1.87214"
                           yFract="0.25849276"
                           z3="1.82288"
                           zFract="0.25169126"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40529"
                           xFract="0.74632683"
                           y3="0.08081"
                           yFract="0.01115771"
                           z3="1.66233"
                           zFract="0.22952357"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40157"
                           xFract="0.7458132"
                           y3="1.7980"
                           yFract="0.24825599"
                           z3="0.00863"
                           zFract="0.00119157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62414"
                           xFract="0.50039738"
                           y3="7.21651"
                           yFract="0.99640816"
                           z3="3.60428"
                           zFract="0.49765524"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66899"
                           xFract="0.50658997"
                           y3="1.8592"
                           yFract="0.25670609"
                           z3="5.39535"
                           zFract="0.74495438"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38806"
                           xFract="0.74394783"
                           y3="0.00486"
                           yFract="0.00067104"
                           z3="5.42903"
                           zFract="0.7496047"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45262"
                           xFract="0.75286185"
                           y3="1.72391"
                           yFract="0.23802614"
                           z3="3.63635"
                           zFract="0.50208325"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64634"
                           xFract="0.50346261"
                           y3="3.6405"
                           yFract="0.50265626"
                           z3="7.22518"
                           zFract="0.99760525"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61714"
                           xFract="0.49943086"
                           y3="5.42028"
                           yFract="0.74839655"
                           z3="1.87656"
                           zFract="0.25910304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40991"
                           xFract="0.74696473"
                           y3="3.57341"
                           yFract="0.49339291"
                           z3="1.94252"
                           zFract="0.26821036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45067"
                           xFract="0.7525926"
                           y3="5.4324"
                           yFract="0.75007"
                           z3="7.23357"
                           zFract="0.99876369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59464"
                           xFract="0.49632421"
                           y3="3.60257"
                           yFract="0.49741913"
                           z3="3.71671"
                           zFract="0.51317883"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55861"
                           xFract="0.49134942"
                           y3="5.36231"
                           yFract="0.74039244"
                           z3="5.45411"
                           zFract="0.75306758"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42986"
                           xFract="0.7497193"
                           y3="3.58374"
                           yFract="0.49481921"
                           z3="5.42563"
                           zFract="0.74913525"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47145"
                           xFract="0.75546177"
                           y3="5.52001"
                           yFract="0.76216661"
                           z3="3.60631"
                           zFract="0.49793553"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s6;s2s6s7;s6;s3;s2s4s8s10;s3s10s11;s2s6s8s10s11;s9s13;s6s8s9s13s14;s3s10s11s13s14s15;;s4s8s11;s18;s18s19;s3s16;s7s8s15;s22;s18s19s22s23;s15s22;s3s11s12s16s21;s18s20s24s26;s17s25;s8s11s15s16s18s22s24s26s27;s15s16s17s21s25s28s29;s22s24s25s28s29s30;s5s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.90">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20299"
                           xFract="0.99454141"
                           y3="7.23114"
                           yFract="0.99842817"
                           z3="0.07067"
                           zFract="0.00975765"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02019"
                           xFract="0.0027877"
                           y3="1.69442"
                           yFract="0.23395435"
                           z3="1.78075"
                           zFract="0.24587423"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81279"
                           xFract="0.2502981"
                           y3="7.20304"
                           yFract="0.99454831"
                           z3="1.87172"
                           zFract="0.25843477"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80027"
                           xFract="0.24856942"
                           y3="1.78944"
                           yFract="0.24707409"
                           z3="0.00456"
                           zFract="0.00062961"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14808"
                           xFract="0.98695979"
                           y3="7.23632"
                           yFract="0.99914339"
                           z3="3.61057"
                           zFract="0.49852372"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23997"
                           xFract="0.99964736"
                           y3="1.84577"
                           yFract="0.25485176"
                           z3="5.42447"
                           zFract="0.74897508"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84069"
                           xFract="0.25415035"
                           y3="0.02376"
                           yFract="0.00328062"
                           z3="5.3672"
                           zFract="0.74106762"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7484"
                           xFract="0.24140755"
                           y3="1.83874"
                           yFract="0.25388111"
                           z3="3.62364"
                           zFract="0.50032834"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0135"
                           xFract="0.00186399"
                           y3="3.67384"
                           yFract="0.50725962"
                           z3="7.1961"
                           zFract="0.99359008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02808"
                           xFract="0.0038771"
                           y3="5.39973"
                           yFract="0.74555914"
                           z3="1.74936"
                           zFract="0.2415401"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88861"
                           xFract="0.26076683"
                           y3="3.60743"
                           yFract="0.49809017"
                           z3="1.80111"
                           zFract="0.2486854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88132"
                           xFract="0.25976027"
                           y3="5.50454"
                           yFract="0.76003062"
                           z3="0.00188"
                           zFract="0.00025958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0614"
                           xFract="0.00847771"
                           y3="3.65683"
                           yFract="0.504911"
                           z3="3.57835"
                           zFract="0.49407499"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00447"
                           xFract="0.00061719"
                           y3="5.44625"
                           yFract="0.75198232"
                           z3="5.46582"
                           zFract="0.75468442"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87285"
                           xFract="0.25859079"
                           y3="3.65023"
                           yFract="0.50399971"
                           z3="5.4760"
                           zFract="0.75609"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75758"
                           xFract="0.24267507"
                           y3="5.41273"
                           yFract="0.7473541"
                           z3="3.57746"
                           zFract="0.49395211"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61124"
                           xFract="0.49861623"
                           y3="7.20534"
                           yFract="0.99486588"
                           z3="0.00166"
                           zFract="0.0002292"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54396"
                           xFract="0.48932665"
                           y3="1.8736"
                           yFract="0.25869434"
                           z3="1.82218"
                           zFract="0.25159461"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40256"
                           xFract="0.74594989"
                           y3="0.08589"
                           yFract="0.01185913"
                           z3="1.65668"
                           zFract="0.22874346"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39857"
                           xFract="0.74539898"
                           y3="1.79915"
                           yFract="0.24841478"
                           z3="0.01275"
                           zFract="0.00176044"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63311"
                           xFract="0.50163589"
                           y3="7.22096"
                           yFract="0.99702258"
                           z3="3.60508"
                           zFract="0.4977657"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67784"
                           xFract="0.50781192"
                           y3="1.8613"
                           yFract="0.25699604"
                           z3="5.39357"
                           zFract="0.74470861"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37965"
                           xFract="0.74278663"
                           y3="0.01104"
                           yFract="0.00152433"
                           z3="5.42445"
                           zFract="0.74897232"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45266"
                           xFract="0.75286737"
                           y3="1.71693"
                           yFract="0.23706238"
                           z3="3.63555"
                           zFract="0.50197279"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65711"
                           xFract="0.50494966"
                           y3="3.64178"
                           yFract="0.50283299"
                           z3="7.2247"
                           zFract="0.99753898"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62646"
                           xFract="0.50071771"
                           y3="5.42097"
                           yFract="0.74849182"
                           z3="1.88424"
                           zFract="0.26016345"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40699"
                           xFract="0.74656156"
                           y3="3.57033"
                           yFract="0.49296764"
                           z3="1.94254"
                           zFract="0.26821313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4482"
                           xFract="0.75225156"
                           y3="5.42337"
                           yFract="0.7488232"
                           z3="7.23401"
                           zFract="0.99882444"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60208"
                           xFract="0.49735148"
                           y3="3.61014"
                           yFract="0.49846435"
                           z3="3.72027"
                           zFract="0.51367037"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5586"
                           xFract="0.49134804"
                           y3="5.36631"
                           yFract="0.74094473"
                           z3="5.44541"
                           zFract="0.75186634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43692"
                           xFract="0.7506941"
                           y3="3.57506"
                           yFract="0.49362073"
                           z3="5.43061"
                           zFract="0.74982285"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48073"
                           xFract="0.75674309"
                           y3="5.52654"
                           yFract="0.76306823"
                           z3="3.60448"
                           zFract="0.49768285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;s3;s2s4s8s10;s3s10s11;s2s8s10s11;s9s13;s8s9s13s14;s3s10s11s13s14s15;s3s12;s4s8s11;s18;s18s19;s3s16;s7s8s15;s6s22;s6s18s19s22s23;s15s22;s3s11s12s16s17s21;s18s20s24s26;s25;s8s11s15s16s18s22s24s26s27;s15s16s21s25s28s29;s6s22s24s25s28s29s30;s5s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.91">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20827"
                           xFract="0.99527043"
                           y3="7.23044"
                           yFract="0.99833152"
                           z3="0.07117"
                           zFract="0.00982668"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02965"
                           xFract="0.00409388"
                           y3="1.69664"
                           yFract="0.23426087"
                           z3="1.78013"
                           zFract="0.24578862"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80373"
                           xFract="0.24904716"
                           y3="7.20698"
                           yFract="0.99509232"
                           z3="1.87336"
                           zFract="0.25866121"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7963"
                           xFract="0.24802127"
                           y3="1.78032"
                           yFract="0.24581486"
                           z3="0.00609"
                           zFract="0.00084087"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14219"
                           xFract="0.98614654"
                           y3="7.2381"
                           yFract="0.99938916"
                           z3="3.61349"
                           zFract="0.49892689"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23228"
                           xFract="0.99858558"
                           y3="1.84591"
                           yFract="0.25487109"
                           z3="5.42334"
                           zFract="0.74881906"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8379"
                           xFract="0.25376512"
                           y3="0.02526"
                           yFract="0.00348773"
                           z3="5.36078"
                           zFract="0.74018119"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73958"
                           xFract="0.24018975"
                           y3="1.8408"
                           yFract="0.25416554"
                           z3="3.62865"
                           zFract="0.50102009"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01026"
                           xFract="0.00141663"
                           y3="3.67278"
                           yFract="0.50711327"
                           z3="7.19682"
                           zFract="0.99368949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02937"
                           xFract="0.00405522"
                           y3="5.39557"
                           yFract="0.74498476"
                           z3="1.74114"
                           zFract="0.24040514"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89179"
                           xFract="0.2612059"
                           y3="3.60072"
                           yFract="0.4971637"
                           z3="1.79986"
                           zFract="0.24851281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88204"
                           xFract="0.25985968"
                           y3="5.50772"
                           yFract="0.76046969"
                           z3="7.24099"
                           zFract="0.9997882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05951"
                           xFract="0.00821675"
                           y3="3.65196"
                           yFract="0.50423858"
                           z3="3.57734"
                           zFract="0.49393554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24126"
                           xFract="0.99982548"
                           y3="5.44439"
                           yFract="0.7517255"
                           z3="5.47301"
                           zFract="0.75567716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86563"
                           xFract="0.2575939"
                           y3="3.64602"
                           yFract="0.50341842"
                           z3="5.48063"
                           zFract="0.75672928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75164"
                           xFract="0.24185491"
                           y3="5.41231"
                           yFract="0.74729611"
                           z3="3.57606"
                           zFract="0.49375881"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6101"
                           xFract="0.49845882"
                           y3="7.21048"
                           yFract="0.99557558"
                           z3="0.0043"
                           zFract="0.00059372"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54237"
                           xFract="0.48910711"
                           y3="1.87443"
                           yFract="0.25880895"
                           z3="1.82151"
                           zFract="0.2515021"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39926"
                           xFract="0.74549425"
                           y3="0.09035"
                           yFract="0.01247493"
                           z3="1.65219"
                           zFract="0.22812351"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3956"
                           xFract="0.7449889"
                           y3="1.80107"
                           yFract="0.24867988"
                           z3="0.01678"
                           zFract="0.00231687"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64245"
                           xFract="0.5029255"
                           y3="7.22589"
                           yFract="0.99770329"
                           z3="3.60596"
                           zFract="0.4978872"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68651"
                           xFract="0.50900901"
                           y3="1.86274"
                           yFract="0.25719487"
                           z3="5.39214"
                           zFract="0.74451117"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3710"
                           xFract="0.7415923"
                           y3="0.0173"
                           yFract="0.00238867"
                           z3="5.42009"
                           zFract="0.74837032"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45252"
                           xFract="0.75284804"
                           y3="1.71034"
                           yFract="0.23615248"
                           z3="3.63433"
                           zFract="0.50180434"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66853"
                           xFract="0.50652645"
                           y3="3.64298"
                           yFract="0.50299868"
                           z3="7.22468"
                           zFract="0.99753622"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63667"
                           xFract="0.50212744"
                           y3="5.42162"
                           yFract="0.74858157"
                           z3="1.89196"
                           zFract="0.26122937"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40416"
                           xFract="0.74617081"
                           y3="3.56729"
                           yFract="0.4925479"
                           z3="1.94188"
                           zFract="0.268122"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44523"
                           xFract="0.75184149"
                           y3="5.41361"
                           yFract="0.7474756"
                           z3="7.23458"
                           zFract="0.99890314"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61021"
                           xFract="0.49847401"
                           y3="3.61837"
                           yFract="0.49960069"
                           z3="3.72312"
                           zFract="0.51406388"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55944"
                           xFract="0.49146403"
                           y3="5.37148"
                           yFract="0.74165857"
                           z3="5.43581"
                           zFract="0.75054083"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44478"
                           xFract="0.75177935"
                           y3="3.5665"
                           yFract="0.49243882"
                           z3="5.43559"
                           zFract="0.75051046"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49015"
                           xFract="0.75804374"
                           y3="5.53252"
                           yFract="0.76389391"
                           z3="3.6026"
                           zFract="0.49742327"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;s3;s2s4s8s10;s9;s2s8s10s11;s5;s8s9s12s13;s3s10s11s13s15;s3;s4s8s11;s18;s18s19;s3s16;s7s8s15;s6s22;s6s18s19s22s23;s12s15s22;s3s11s16s17s21;s18s20s24s26;s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s28s29;s6s14s22s24s25s28s29s30;s5s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.92">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21447"
                           xFract="0.99612649"
                           y3="7.22965"
                           yFract="0.99822244"
                           z3="0.07042"
                           zFract="0.00972313"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03956"
                           xFract="0.00546218"
                           y3="1.70037"
                           yFract="0.23477589"
                           z3="1.77974"
                           zFract="0.24573477"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79435"
                           xFract="0.24775203"
                           y3="7.2114"
                           yFract="0.9957026"
                           z3="1.87487"
                           zFract="0.2588697"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79225"
                           xFract="0.24746207"
                           y3="1.77068"
                           yFract="0.24448383"
                           z3="0.00738"
                           zFract="0.00101898"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13704"
                           xFract="0.98543546"
                           y3="7.23993"
                           yFract="0.99964184"
                           z3="3.61664"
                           zFract="0.49936182"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22428"
                           xFract="0.99748099"
                           y3="1.84571"
                           yFract="0.25484348"
                           z3="5.42241"
                           zFract="0.74869065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83466"
                           xFract="0.25331777"
                           y3="0.02684"
                           yFract="0.00370589"
                           z3="5.35428"
                           zFract="0.73928371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73071"
                           xFract="0.23896503"
                           y3="1.84272"
                           yFract="0.25443064"
                           z3="3.63404"
                           zFract="0.5017643"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00687"
                           xFract="0.00094856"
                           y3="3.6710"
                           yFract="0.5068675"
                           z3="7.19818"
                           zFract="0.99387727"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03041"
                           xFract="0.00419881"
                           y3="5.39121"
                           yFract="0.74438276"
                           z3="1.73277"
                           zFract="0.23924947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89437"
                           xFract="0.26156213"
                           y3="3.59399"
                           yFract="0.49623446"
                           z3="1.79828"
                           zFract="0.24829466"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88224"
                           xFract="0.2598873"
                           y3="5.51064"
                           yFract="0.76087287"
                           z3="7.23753"
                           zFract="0.99931046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0569"
                           xFract="0.00785638"
                           y3="3.64653"
                           yFract="0.50348884"
                           z3="3.57657"
                           zFract="0.49382922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23529"
                           xFract="0.99900118"
                           y3="5.44259"
                           yFract="0.75147697"
                           z3="5.4803"
                           zFract="0.75668372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85712"
                           xFract="0.25641889"
                           y3="3.64115"
                           yFract="0.502746"
                           z3="5.48545"
                           zFract="0.7573948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74565"
                           xFract="0.24102785"
                           y3="5.41209"
                           yFract="0.74726573"
                           z3="3.57508"
                           zFract="0.49362349"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60874"
                           xFract="0.49827104"
                           y3="7.21633"
                           yFract="0.99638331"
                           z3="0.00689"
                           zFract="0.00095133"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54126"
                           xFract="0.48895385"
                           y3="1.8746"
                           yFract="0.25883242"
                           z3="1.82091"
                           zFract="0.25141926"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39543"
                           xFract="0.74496543"
                           y3="0.09413"
                           yFract="0.01299685"
                           z3="1.64894"
                           zFract="0.22767477"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39271"
                           xFract="0.74458987"
                           y3="1.80378"
                           yFract="0.24905406"
                           z3="0.02072"
                           zFract="0.00286088"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65207"
                           xFract="0.50425377"
                           y3="7.23133"
                           yFract="0.99845441"
                           z3="3.60688"
                           zFract="0.49801423"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69489"
                           xFract="0.51016607"
                           y3="1.86353"
                           yFract="0.25730395"
                           z3="5.3911"
                           zFract="0.74436757"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36216"
                           xFract="0.74037173"
                           y3="0.02356"
                           yFract="0.00325301"
                           z3="5.41609"
                           zFract="0.74781803"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45218"
                           xFract="0.7528011"
                           y3="1.70425"
                           yFract="0.23531161"
                           z3="3.63258"
                           zFract="0.50156271"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68054"
                           xFract="0.50818472"
                           y3="3.64409"
                           yFract="0.50315194"
                           z3="7.22511"
                           zFract="0.99759559"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64774"
                           xFract="0.50365591"
                           y3="5.42225"
                           yFract="0.74866856"
                           z3="1.89968"
                           zFract="0.2622953"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40145"
                           xFract="0.74579663"
                           y3="3.56431"
                           yFract="0.49213644"
                           z3="1.94051"
                           zFract="0.26793284"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44172"
                           xFract="0.75135685"
                           y3="5.40318"
                           yFract="0.7460355"
                           z3="7.23529"
                           zFract="0.99900118"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61904"
                           xFract="0.4996932"
                           y3="3.62723"
                           yFract="0.50082402"
                           z3="3.72524"
                           zFract="0.5143566"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56115"
                           xFract="0.49170013"
                           y3="5.37785"
                           yFract="0.7425381"
                           z3="5.42533"
                           zFract="0.74909382"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45344"
                           xFract="0.75297507"
                           y3="3.55814"
                           yFract="0.49128453"
                           z3="5.44053"
                           zFract="0.75119254"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49969"
                           xFract="0.75936096"
                           y3="5.53787"
                           yFract="0.76463261"
                           z3="3.60065"
                           zFract="0.49715403"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;s3;s2s4s8s10;s9;s2s8s10s11;s5;s8s9s12s13;s3s10s11s13s15;s3;s4s8s11;s18;s18s19;s3s16;s7s8s15;s6s22;s6s18s19s22s23;s12s15s22;s3s11s16s17s21;s18s20s24s26;s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s28s29;s6s14s22s24s25s28s29s30;s5s14s21s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.93">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22154"
                           xFract="0.99710267"
                           y3="7.22874"
                           yFract="0.9980968"
                           z3="0.06835"
                           zFract="0.00943732"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04983"
                           xFract="0.0068802"
                           y3="1.70569"
                           yFract="0.23551044"
                           z3="1.77961"
                           zFract="0.24571682"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78471"
                           xFract="0.246421"
                           y3="7.21626"
                           yFract="0.99637364"
                           z3="1.87628"
                           zFract="0.25906438"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78816"
                           xFract="0.24689735"
                           y3="1.76054"
                           yFract="0.24308376"
                           z3="0.00838"
                           zFract="0.00115706"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13277"
                           xFract="0.98484589"
                           y3="7.2418"
                           yFract="0.99990003"
                           z3="3.62002"
                           zFract="0.49982851"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2160"
                           xFract="0.99633774"
                           y3="1.8451"
                           yFract="0.25475925"
                           z3="5.42173"
                           zFract="0.74859676"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83096"
                           xFract="0.25280689"
                           y3="0.02847"
                           yFract="0.00393095"
                           z3="5.34768"
                           zFract="0.73837242"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72187"
                           xFract="0.23774447"
                           y3="1.8445"
                           yFract="0.25467641"
                           z3="3.63984"
                           zFract="0.50256513"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00337"
                           xFract="0.00046531"
                           y3="3.66842"
                           yFract="0.50651127"
                           z3="7.20023"
                           zFract="0.99416032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03117"
                           xFract="0.00430375"
                           y3="5.38664"
                           yFract="0.74375176"
                           z3="1.7243"
                           zFract="0.23807998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89635"
                           xFract="0.26183551"
                           y3="3.58732"
                           yFract="0.49531351"
                           z3="1.79636"
                           zFract="0.24802955"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88195"
                           xFract="0.25984726"
                           y3="5.51324"
                           yFract="0.76123186"
                           z3="7.23405"
                           zFract="0.99882997"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05352"
                           xFract="0.00738969"
                           y3="3.64055"
                           yFract="0.50266316"
                           z3="3.57602"
                           zFract="0.49375328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22908"
                           xFract="0.99814374"
                           y3="5.44088"
                           yFract="0.75124087"
                           z3="5.48765"
                           zFract="0.75769856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84739"
                           xFract="0.25507544"
                           y3="3.63563"
                           yFract="0.50198384"
                           z3="5.49046"
                           zFract="0.75808655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73961"
                           xFract="0.24019389"
                           y3="5.41206"
                           yFract="0.74726159"
                           z3="3.57455"
                           zFract="0.49355031"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60713"
                           xFract="0.49804875"
                           y3="7.22289"
                           yFract="0.99728907"
                           z3="0.00939"
                           zFract="0.00129651"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54064"
                           xFract="0.48886825"
                           y3="1.87405"
                           yFract="0.25875648"
                           z3="1.82043"
                           zFract="0.25135298"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39114"
                           xFract="0.74437309"
                           y3="0.09716"
                           yFract="0.01341521"
                           z3="1.64697"
                           zFract="0.22740277"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38996"
                           xFract="0.74421017"
                           y3="1.80729"
                           yFract="0.2495387"
                           z3="0.02456"
                           zFract="0.00339108"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66187"
                           xFract="0.50560689"
                           y3="7.23726"
                           yFract="0.99927318"
                           z3="3.60776"
                           zFract="0.49813573"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70286"
                           xFract="0.51126651"
                           y3="1.86368"
                           yFract="0.25732466"
                           z3="5.39045"
                           zFract="0.74427782"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35317"
                           xFract="0.73913045"
                           y3="0.02974"
                           yFract="0.0041063"
                           z3="5.41258"
                           zFract="0.74733339"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45163"
                           xFract="0.75272515"
                           y3="1.6988"
                           yFract="0.23455911"
                           z3="3.63021"
                           zFract="0.50123548"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69302"
                           xFract="0.50990787"
                           y3="3.64514"
                           yFract="0.50329692"
                           z3="7.22597"
                           zFract="0.99771433"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65961"
                           xFract="0.50529484"
                           y3="5.42288"
                           yFract="0.74875554"
                           z3="1.90736"
                           zFract="0.2633557"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39891"
                           xFract="0.74544592"
                           y3="3.56137"
                           yFract="0.49173051"
                           z3="1.93843"
                           zFract="0.26764564"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43765"
                           xFract="0.75079489"
                           y3="5.39216"
                           yFract="0.74451393"
                           z3="7.23614"
                           zFract="0.99911854"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62855"
                           xFract="0.50100628"
                           y3="3.63671"
                           yFract="0.50213296"
                           z3="3.72663"
                           zFract="0.51454852"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56373"
                           xFract="0.49205636"
                           y3="5.38543"
                           yFract="0.7435847"
                           z3="5.4140"
                           zFract="0.74752945"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4629"
                           xFract="0.75428124"
                           y3="3.55005"
                           yFract="0.49016752"
                           z3="5.44537"
                           zFract="0.75186082"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50933"
                           xFract="0.76069199"
                           y3="5.54246"
                           yFract="0.76526636"
                           z3="3.59864"
                           zFract="0.4968765"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;s3;s2s4s8s10;s9;s2s8s10s11;s5;s8s9s12s13;s3s10s11s13s15;s3;s4s8s11;s18;s18s19;s3s16;s7s8s15;s6s22;s6s18s19s22s23;s12s15s22;s3s11s16s17s21;s18s20s24s26;s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s28s29;s6s14s22s24s25s28s29s30;s5s14s21s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.94">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22941"
                           xFract="0.99818931"
                           y3="7.22771"
                           yFract="0.99795458"
                           z3="0.06491"
                           zFract="0.00896235"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06034"
                           xFract="0.00833135"
                           y3="1.71267"
                           yFract="0.23647419"
                           z3="1.77972"
                           zFract="0.24573201"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7749"
                           xFract="0.2450665"
                           y3="7.2215"
                           yFract="0.99709714"
                           z3="1.87764"
                           zFract="0.25925216"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78408"
                           xFract="0.24633401"
                           y3="1.74994"
                           yFract="0.24162019"
                           z3="0.00901"
                           zFract="0.00124404"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12948"
                           xFract="0.98439163"
                           y3="0.0012"
                           yFract="0.00016569"
                           z3="3.62361"
                           zFract="0.5003242"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20746"
                           xFract="0.99515859"
                           y3="1.84399"
                           yFract="0.25460599"
                           z3="5.42136"
                           zFract="0.74854567"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8268"
                           xFract="0.25223251"
                           y3="0.03016"
                           yFract="0.00416429"
                           z3="5.34101"
                           zFract="0.73745147"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71318"
                           xFract="0.23654461"
                           y3="1.84615"
                           yFract="0.25490423"
                           z3="3.64605"
                           zFract="0.50342256"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24232"
                           xFract="0.99997183"
                           y3="3.66494"
                           yFract="0.50603077"
                           z3="7.20303"
                           zFract="0.99454693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03165"
                           xFract="0.00437002"
                           y3="5.38185"
                           yFract="0.74309039"
                           z3="1.71578"
                           zFract="0.2369036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89771"
                           xFract="0.26202329"
                           y3="3.58078"
                           yFract="0.49441051"
                           z3="1.79407"
                           zFract="0.24771337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88125"
                           xFract="0.25975061"
                           y3="5.5155"
                           yFract="0.7615439"
                           z3="7.23055"
                           zFract="0.99834671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0493"
                           xFract="0.00680702"
                           y3="3.63405"
                           yFract="0.50176568"
                           z3="3.57569"
                           zFract="0.49370772"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22262"
                           xFract="0.99725179"
                           y3="5.43928"
                           yFract="0.75101995"
                           z3="5.49502"
                           zFract="0.75871616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83649"
                           xFract="0.25357044"
                           y3="3.62947"
                           yFract="0.50113331"
                           z3="5.49565"
                           zFract="0.75880315"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73353"
                           xFract="0.2393544"
                           y3="5.4122"
                           yFract="0.74728092"
                           z3="3.57446"
                           zFract="0.49353789"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60524"
                           xFract="0.49778779"
                           y3="7.23013"
                           yFract="0.99828872"
                           z3="0.01178"
                           zFract="0.0016265"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54052"
                           xFract="0.48885168"
                           y3="1.87272"
                           yFract="0.25857284"
                           z3="1.8201"
                           zFract="0.25130742"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38647"
                           xFract="0.74372829"
                           y3="0.09938"
                           yFract="0.01372174"
                           z3="1.64633"
                           zFract="0.2273144"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3874"
                           xFract="0.7438567"
                           y3="1.81161"
                           yFract="0.25013517"
                           z3="0.02832"
                           zFract="0.00391024"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67171"
                           xFract="0.50696553"
                           y3="0.00117"
                           yFract="0.00016155"
                           z3="3.60855"
                           zFract="0.49824481"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71028"
                           xFract="0.51229102"
                           y3="1.86324"
                           yFract="0.2572639"
                           z3="5.39023"
                           zFract="0.74424745"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34412"
                           xFract="0.73788088"
                           y3="0.03576"
                           yFract="0.00493751"
                           z3="5.40969"
                           zFract="0.74693436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45089"
                           xFract="0.75262298"
                           y3="1.69414"
                           yFract="0.23391569"
                           z3="3.62713"
                           zFract="0.50081021"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70586"
                           xFract="0.51168073"
                           y3="3.64612"
                           yFract="0.50343223"
                           z3="7.22723"
                           zFract="0.99788831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67221"
                           xFract="0.50703456"
                           y3="5.42354"
                           yFract="0.74884667"
                           z3="1.91498"
                           zFract="0.26440782"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3966"
                           xFract="0.74512698"
                           y3="3.55848"
                           yFract="0.49133148"
                           z3="1.93563"
                           zFract="0.26725904"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4330"
                           xFract="0.75015285"
                           y3="5.38067"
                           yFract="0.74292747"
                           z3="7.23713"
                           zFract="0.99925523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6387"
                           xFract="0.50240772"
                           y3="3.64675"
                           yFract="0.50351922"
                           z3="3.72727"
                           zFract="0.51463689"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56716"
                           xFract="0.49252995"
                           y3="5.39423"
                           yFract="0.74479974"
                           z3="5.40187"
                           zFract="0.74585462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47314"
                           xFract="0.75569511"
                           y3="3.54233"
                           yFract="0.48910159"
                           z3="5.45002"
                           zFract="0.75250286"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51907"
                           xFract="0.76203683"
                           y3="5.54619"
                           yFract="0.76578138"
                           z3="3.59658"
                           zFract="0.49659207"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;;s2s7;s6;s3;s2s4s8s10;;s2s8s10s11;s9;s8s12s13;s3s10s11s13s15;s3;s4s8s11;s5s18;s18s19;s7s18s19;s7s8s15s21;s5s6s21s22;s5s6s18s19s21s22s23;s12s15s22;s3s11s16s17;s18s20s24s26;s9s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s25s28s29;s6s9s14s22s24s25s28s29s30;s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.95">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23797"
                           xFract="0.99937121"
                           y3="7.22658"
                           yFract="0.99779856"
                           z3="0.06006"
                           zFract="0.00829269"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07095"
                           xFract="0.00979631"
                           y3="1.72136"
                           yFract="0.23767405"
                           z3="1.7801"
                           zFract="0.24578448"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76502"
                           xFract="0.24370233"
                           y3="7.22704"
                           yFract="0.99786207"
                           z3="1.87899"
                           zFract="0.25943856"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78005"
                           xFract="0.24577758"
                           y3="1.73894"
                           yFract="0.24010138"
                           z3="0.00919"
                           zFract="0.00126889"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1273"
                           xFract="0.98409063"
                           y3="0.00319"
                           yFract="0.00044045"
                           z3="3.62739"
                           zFract="0.50084611"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1987"
                           xFract="0.99394907"
                           y3="1.8423"
                           yFract="0.25437265"
                           z3="5.42136"
                           zFract="0.74854567"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8222"
                           xFract="0.25159737"
                           y3="0.03187"
                           yFract="0.0044004"
                           z3="5.33428"
                           zFract="0.73652224"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70478"
                           xFract="0.23538479"
                           y3="1.84769"
                           yFract="0.25511686"
                           z3="3.65268"
                           zFract="0.50433799"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23871"
                           xFract="0.99947339"
                           y3="3.66048"
                           yFract="0.50541496"
                           z3="7.20664"
                           zFract="0.99504537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03182"
                           xFract="0.0043935"
                           y3="5.37685"
                           yFract="0.74240003"
                           z3="1.70728"
                           zFract="0.23572997"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89843"
                           xFract="0.26212271"
                           y3="3.57448"
                           yFract="0.49354065"
                           z3="1.79142"
                           zFract="0.24734747"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88019"
                           xFract="0.25960425"
                           y3="5.51735"
                           yFract="0.76179934"
                           z3="7.22702"
                           zFract="0.99785931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04421"
                           xFract="0.00610423"
                           y3="3.62707"
                           yFract="0.50080193"
                           z3="3.57558"
                           zFract="0.49369253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21595"
                           xFract="0.99633084"
                           y3="5.43782"
                           yFract="0.75081836"
                           z3="5.50236"
                           zFract="0.75972962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82451"
                           xFract="0.25191632"
                           y3="3.6227"
                           yFract="0.50019855"
                           z3="5.50102"
                           zFract="0.7595446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72741"
                           xFract="0.23850939"
                           y3="5.4125"
                           yFract="0.74732234"
                           z3="3.57481"
                           zFract="0.49358621"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60305"
                           xFract="0.49748541"
                           y3="7.23802"
                           yFract="0.99937812"
                           z3="0.01403"
                           zFract="0.00193717"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5409"
                           xFract="0.48890414"
                           y3="1.87056"
                           yFract="0.2582746"
                           z3="1.81997"
                           zFract="0.25128947"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38152"
                           xFract="0.74304483"
                           y3="0.10074"
                           yFract="0.01390952"
                           z3="1.64706"
                           zFract="0.22741519"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38513"
                           xFract="0.74354327"
                           y3="1.8167"
                           yFract="0.25083797"
                           z3="0.03199"
                           zFract="0.00441697"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68147"
                           xFract="0.50831312"
                           y3="0.00808"
                           yFract="0.00111563"
                           z3="3.60916"
                           zFract="0.49832904"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71701"
                           xFract="0.51322025"
                           y3="1.86225"
                           yFract="0.25712721"
                           z3="5.39044"
                           zFract="0.74427644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33511"
                           xFract="0.73663684"
                           y3="0.04153"
                           yFract="0.00573419"
                           z3="5.40757"
                           zFract="0.74664164"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44997"
                           xFract="0.75249595"
                           y3="1.69043"
                           yFract="0.23340344"
                           z3="3.62326"
                           zFract="0.50027587"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71888"
                           xFract="0.51347845"
                           y3="3.64705"
                           yFract="0.50356064"
                           z3="7.22886"
                           zFract="0.99811336"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68546"
                           xFract="0.50886404"
                           y3="5.42424"
                           yFract="0.74894332"
                           z3="1.92247"
                           zFract="0.26544199"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39458"
                           xFract="0.74484807"
                           y3="3.55564"
                           yFract="0.49093935"
                           z3="1.93209"
                           zFract="0.26677026"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42776"
                           xFract="0.74942934"
                           y3="5.36883"
                           yFract="0.74129268"
                           z3="7.23827"
                           zFract="0.99941264"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64946"
                           xFract="0.50389339"
                           y3="3.65729"
                           yFract="0.50497451"
                           z3="3.72717"
                           zFract="0.51462308"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57144"
                           xFract="0.49312091"
                           y3="5.40423"
                           yFract="0.74618048"
                           z3="5.38898"
                           zFract="0.74407486"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48409"
                           xFract="0.75720702"
                           y3="3.53508"
                           yFract="0.48810056"
                           z3="5.45441"
                           zFract="0.753109"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52889"
                           xFract="0.76339271"
                           y3="5.54894"
                           yFract="0.76616108"
                           z3="3.59447"
                           zFract="0.49630074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;;s2s7;s6;s3;s2s4s8s10;;s2s8s10s11;s9;s8s12s13;s3s10s11s13s15;s3;s4s8s11;s5s18;s18s19;s7s18s19;s7s8s15s21;s5s6s21s22;s5s6s18s19s21s22s23;s12s15s22;s3s11s16s17;s18s20s24s26;s9s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s25s28s29;s6s9s14s22s24s25s28s29s30;s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.96">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00458"
                           xFract="0.00063238"
                           y3="7.22534"
                           yFract="0.99762735"
                           z3="0.05379"
                           zFract="0.00742697"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08152"
                           xFract="0.01125574"
                           y3="1.73176"
                           yFract="0.23911001"
                           z3="1.78073"
                           zFract="0.24587147"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75518"
                           xFract="0.24234369"
                           y3="7.23281"
                           yFract="0.99865875"
                           z3="1.88039"
                           zFract="0.25963186"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77615"
                           xFract="0.24523909"
                           y3="1.72762"
                           yFract="0.23853839"
                           z3="0.00884"
                           zFract="0.00122057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12633"
                           xFract="0.9839567"
                           y3="0.00527"
                           yFract="0.00072765"
                           z3="3.63133"
                           zFract="0.50139012"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1898"
                           xFract="0.99272022"
                           y3="1.83991"
                           yFract="0.25404265"
                           z3="5.42178"
                           zFract="0.74860366"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81717"
                           xFract="0.25090286"
                           y3="0.03358"
                           yFract="0.00463651"
                           z3="5.32753"
                           zFract="0.73559024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69679"
                           xFract="0.23428158"
                           y3="1.8491"
                           yFract="0.25531155"
                           z3="3.65973"
                           zFract="0.50531141"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23513"
                           xFract="0.99897909"
                           y3="3.65497"
                           yFract="0.50465418"
                           z3="7.21112"
                           zFract="0.99566394"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03169"
                           xFract="0.00437555"
                           y3="5.37168"
                           yFract="0.74168619"
                           z3="1.69885"
                           zFract="0.23456602"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89852"
                           xFract="0.26213513"
                           y3="3.56851"
                           yFract="0.49271635"
                           z3="1.7884"
                           zFract="0.24693049"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87883"
                           xFract="0.25941647"
                           y3="5.51876"
                           yFract="0.76199402"
                           z3="7.22349"
                           zFract="0.99737191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03819"
                           xFract="0.00527302"
                           y3="3.61967"
                           yFract="0.49978019"
                           z3="3.57569"
                           zFract="0.49370772"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20907"
                           xFract="0.99538089"
                           y3="5.43652"
                           yFract="0.75063887"
                           z3="5.50963"
                           zFract="0.76073341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81157"
                           xFract="0.25012965"
                           y3="3.61538"
                           yFract="0.49918785"
                           z3="5.50655"
                           zFract="0.76030815"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72126"
                           xFract="0.23766024"
                           y3="5.41294"
                           yFract="0.74738309"
                           z3="3.5756"
                           zFract="0.49369529"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60052"
                           xFract="0.49713608"
                           y3="0.00397"
                           yFract="0.00054815"
                           z3="0.01612"
                           zFract="0.00222574"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54178"
                           xFract="0.48902565"
                           y3="1.86756"
                           yFract="0.25786038"
                           z3="1.82008"
                           zFract="0.25130466"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37643"
                           xFract="0.74234203"
                           y3="0.10117"
                           yFract="0.01396889"
                           z3="1.64915"
                           zFract="0.22770377"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38322"
                           xFract="0.74327955"
                           y3="1.82251"
                           yFract="0.25164017"
                           z3="0.0356"
                           zFract="0.00491541"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69096"
                           xFract="0.50962344"
                           y3="0.01544"
                           yFract="0.00213185"
                           z3="3.60952"
                           zFract="0.49837874"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72287"
                           xFract="0.51402936"
                           y3="1.8608"
                           yFract="0.25692701"
                           z3="5.39109"
                           zFract="0.74436619"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32626"
                           xFract="0.73541489"
                           y3="0.04695"
                           yFract="0.00648255"
                           z3="5.40638"
                           zFract="0.74647733"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44887"
                           xFract="0.75234407"
                           y3="1.68782"
                           yFract="0.23304307"
                           z3="3.61851"
                           zFract="0.49962002"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73188"
                           xFract="0.5152734"
                           y3="3.64793"
                           yFract="0.50368214"
                           z3="7.23081"
                           zFract="0.99838261"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69924"
                           xFract="0.51076669"
                           y3="5.42503"
                           yFract="0.7490524"
                           z3="1.92977"
                           zFract="0.26644993"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3929"
                           xFract="0.7446161"
                           y3="3.55285"
                           yFract="0.49055412"
                           z3="1.92783"
                           zFract="0.26618207"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42193"
                           xFract="0.74862437"
                           y3="5.35682"
                           yFract="0.73963441"
                           z3="7.23956"
                           zFract="0.99959075"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66077"
                           xFract="0.505455"
                           y3="3.66824"
                           yFract="0.50648641"
                           z3="3.72635"
                           zFract="0.51450986"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57652"
                           xFract="0.49382232"
                           y3="5.41541"
                           yFract="0.74772414"
                           z3="5.37543"
                           zFract="0.74220396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4957"
                           xFract="0.75881005"
                           y3="3.52841"
                           yFract="0.48717961"
                           z3="5.45843"
                           zFract="0.75366405"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53876"
                           xFract="0.76475549"
                           y3="5.55062"
                           yFract="0.76639304"
                           z3="3.59232"
                           zFract="0.49600388"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
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                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s5;;s2s7;s6;s1s3;s2s4s8s10;;s2s8s10s11;s9;s8s12s13;s3s10s11s13s15;s4;s4s8s11s17;s5s17s18;s17s18s19;s7s18s19;s7s8s15s21;s5s6s21s22;s5s6s18s19s21s22s23;s12s15s22;s3s11s16;s18s20s24s26;s9s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s25s28s29;s6s9s14s22s24s25s28s29;s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.97">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01412"
                           xFract="0.0019496"
                           y3="7.22401"
                           yFract="0.99744371"
                           z3="0.04611"
                           zFract="0.00636657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09186"
                           xFract="0.01268342"
                           y3="1.74387"
                           yFract="0.24078208"
                           z3="1.78161"
                           zFract="0.24599297"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74547"
                           xFract="0.241003"
                           y3="7.2387"
                           yFract="0.99947201"
                           z3="1.88187"
                           zFract="0.25983621"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77244"
                           xFract="0.24472684"
                           y3="1.71607"
                           yFract="0.23694364"
                           z3="0.0079"
                           zFract="0.00109078"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12667"
                           xFract="0.98400364"
                           y3="0.00743"
                           yFract="0.00102589"
                           z3="3.63542"
                           zFract="0.50195484"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18081"
                           xFract="0.99147894"
                           y3="1.83674"
                           yFract="0.25360496"
                           z3="5.42266"
                           zFract="0.74872517"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81173"
                           xFract="0.25015174"
                           y3="0.03526"
                           yFract="0.00486847"
                           z3="5.32079"
                           zFract="0.73465963"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68936"
                           xFract="0.2332557"
                           y3="1.85042"
                           yFract="0.2554938"
                           z3="3.66717"
                           zFract="0.50633867"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23162"
                           xFract="0.99849445"
                           y3="3.64836"
                           yFract="0.50374151"
                           z3="7.21651"
                           zFract="0.99640816"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03123"
                           xFract="0.00431203"
                           y3="5.36636"
                           yFract="0.74095164"
                           z3="1.69058"
                           zFract="0.23342415"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89799"
                           xFract="0.26206196"
                           y3="3.56297"
                           yFract="0.49195142"
                           z3="1.78501"
                           zFract="0.24646242"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87728"
                           xFract="0.25920245"
                           y3="5.51966"
                           yFract="0.76211829"
                           z3="7.21995"
                           zFract="0.99688313"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03124"
                           xFract="0.00431341"
                           y3="3.61193"
                           yFract="0.4987115"
                           z3="3.5760"
                           zFract="0.49375052"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20201"
                           xFract="0.99440609"
                           y3="5.43539"
                           yFract="0.75048284"
                           z3="5.51677"
                           zFract="0.76171926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7978"
                           xFract="0.24822838"
                           y3="3.60755"
                           yFract="0.49810674"
                           z3="5.51221"
                           zFract="0.76108964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71512"
                           xFract="0.23681247"
                           y3="5.41348"
                           yFract="0.74745765"
                           z3="3.57683"
                           zFract="0.49386512"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59765"
                           xFract="0.49673981"
                           y3="0.01295"
                           yFract="0.00178805"
                           z3="0.01802"
                           zFract="0.00248808"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54312"
                           xFract="0.48921067"
                           y3="1.86369"
                           yFract="0.25732604"
                           z3="1.82047"
                           zFract="0.2513585"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37134"
                           xFract="0.74163924"
                           y3="0.10064"
                           yFract="0.01389571"
                           z3="1.6526"
                           zFract="0.22818012"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38176"
                           xFract="0.74307797"
                           y3="1.82893"
                           yFract="0.25252661"
                           z3="0.03914"
                           zFract="0.00540419"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70002"
                           xFract="0.51087439"
                           y3="0.02319"
                           yFract="0.00320192"
                           z3="3.60956"
                           zFract="0.49838426"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72773"
                           xFract="0.5147004"
                           y3="1.85895"
                           yFract="0.25667157"
                           z3="5.39218"
                           zFract="0.74451669"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.31772"
                           xFract="0.73423574"
                           y3="0.05191"
                           yFract="0.00716739"
                           z3="5.40623"
                           zFract="0.74645662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44764"
                           xFract="0.75217424"
                           y3="1.68647"
                           yFract="0.23285667"
                           z3="3.61283"
                           zFract="0.49883576"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74465"
                           xFract="0.5170366"
                           y3="3.64873"
                           yFract="0.5037926"
                           z3="7.23302"
                           zFract="0.99868775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71342"
                           xFract="0.51272457"
                           y3="5.42592"
                           yFract="0.74917529"
                           z3="1.93681"
                           zFract="0.26742197"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39164"
                           xFract="0.74444213"
                           y3="3.55012"
                           yFract="0.49017718"
                           z3="1.92285"
                           zFract="0.26549446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41556"
                           xFract="0.74774485"
                           y3="5.34481"
                           yFract="0.73797615"
                           z3="7.2410"
                           zFract="0.99978958"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67256"
                           xFract="0.50708289"
                           y3="3.67951"
                           yFract="0.5080425"
                           z3="3.72481"
                           zFract="0.51429723"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58234"
                           xFract="0.49462591"
                           y3="5.42772"
                           yFract="0.74942382"
                           z3="5.36131"
                           zFract="0.74025436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50784"
                           xFract="0.76048626"
                           y3="3.52246"
                           yFract="0.48635807"
                           z3="5.4620"
                           zFract="0.75415698"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54864"
                           xFract="0.76611966"
                           y3="5.55111"
                           yFract="0.7664607"
                           z3="3.59017"
                           zFract="0.49570702"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;s5;;s2s7;s6;s1s3;s2s4s8s10;;s2s8s10s11;s9;s8s12s13;s3s10s11s13s15;s4;s4s8s11s17;s5s17s18;s17s18s19;s7s18s19;s7s8s15s21;s5s6s21s22;s5s6s18s19s21s22s23;s12s15s22;s3s11s16;s18s20s24s26;s9s14s25;s11s15s16s18s22s24s26s27;s12s15s16s25s28s29;s6s9s14s22s24s25s28s29;s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.98">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0239"
                           xFract="0.00329995"
                           y3="7.2226"
                           yFract="0.99724903"
                           z3="0.03707"
                           zFract="0.00511838"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1018"
                           xFract="0.01405587"
                           y3="1.75767"
                           yFract="0.24268749"
                           z3="1.78272"
                           zFract="0.24614623"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73603"
                           xFract="0.23969959"
                           y3="0.00208"
                           yFract="0.00028719"
                           z3="1.88348"
                           zFract="0.26005851"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76898"
                           xFract="0.2442491"
                           y3="1.70442"
                           yFract="0.23533508"
                           z3="0.00628"
                           zFract="0.0008671"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12839"
                           xFract="0.98424113"
                           y3="0.0097"
                           yFract="0.00133931"
                           z3="3.6396"
                           zFract="0.50253199"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17181"
                           xFract="0.99023628"
                           y3="1.83266"
                           yFract="0.25304162"
                           z3="5.42405"
                           zFract="0.74891709"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80593"
                           xFract="0.24935092"
                           y3="0.03686"
                           yFract="0.00508939"
                           z3="5.31412"
                           zFract="0.73373868"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68266"
                           xFract="0.23233061"
                           y3="1.85166"
                           yFract="0.25566501"
                           z3="3.67498"
                           zFract="0.50741703"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22825"
                           xFract="0.99802914"
                           y3="3.64059"
                           yFract="0.50266868"
                           z3="7.22285"
                           zFract="0.99728354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03045"
                           xFract="0.00420434"
                           y3="5.36095"
                           yFract="0.74020466"
                           z3="1.68254"
                           zFract="0.23231404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89688"
                           xFract="0.26190869"
                           y3="3.55798"
                           yFract="0.49126244"
                           z3="1.78128"
                           zFract="0.24594741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8756"
                           xFract="0.25897049"
                           y3="5.52002"
                           yFract="0.762168"
                           z3="7.2164"
                           zFract="0.99639297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02335"
                           xFract="0.00322401"
                           y3="3.60392"
                           yFract="0.49760553"
                           z3="3.57651"
                           zFract="0.49382094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19481"
                           xFract="0.99341197"
                           y3="5.43444"
                           yFract="0.75035167"
                           z3="5.5237"
                           zFract="0.76267611"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78335"
                           xFract="0.24623322"
                           y3="3.59927"
                           yFract="0.49696349"
                           z3="5.51797"
                           zFract="0.76188495"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70899"
                           xFract="0.23596608"
                           y3="5.41409"
                           yFract="0.74754188"
                           z3="3.57848"
                           zFract="0.49409294"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59442"
                           xFract="0.49629383"
                           y3="0.02236"
                           yFract="0.00308732"
                           z3="0.01971"
                           zFract="0.00272143"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54491"
                           xFract="0.48945782"
                           y3="1.85895"
                           yFract="0.25667157"
                           z3="1.82117"
                           zFract="0.25145516"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36643"
                           xFract="0.7409613"
                           y3="0.09911"
                           yFract="0.01368446"
                           z3="1.65735"
                           zFract="0.22883597"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38084"
                           xFract="0.74295094"
                           y3="1.83586"
                           yFract="0.25348345"
                           z3="0.04265"
                           zFract="0.00588883"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70846"
                           xFract="0.51203973"
                           y3="0.03129"
                           yFract="0.00432032"
                           z3="3.60921"
                           zFract="0.49833594"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73141"
                           xFract="0.51520851"
                           y3="1.85684"
                           yFract="0.25638023"
                           z3="5.39371"
                           zFract="0.74472794"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.30965"
                           xFract="0.73312149"
                           y3="0.05632"
                           yFract="0.00777629"
                           z3="5.40727"
                           zFract="0.74660022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4463"
                           xFract="0.75198922"
                           y3="1.68653"
                           yFract="0.23286495"
                           z3="3.6062"
                           zFract="0.49792034"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75691"
                           xFract="0.51872938"
                           y3="3.64945"
                           yFract="0.50389201"
                           z3="7.23543"
                           zFract="0.99902051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72782"
                           xFract="0.51471283"
                           y3="5.42695"
                           yFract="0.7493175"
                           z3="1.94352"
                           zFract="0.26834844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39086"
                           xFract="0.74433443"
                           y3="3.54747"
                           yFract="0.48981129"
                           z3="1.91718"
                           zFract="0.26471158"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40869"
                           xFract="0.74679628"
                           y3="5.33302"
                           yFract="0.73634827"
                           z3="0.00005"
                           zFract="0.0000069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68474"
                           xFract="0.50876462"
                           y3="3.69097"
                           yFract="0.50962482"
                           z3="3.72261"
                           zFract="0.51399346"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58885"
                           xFract="0.49552476"
                           y3="5.44109"
                           yFract="0.75126986"
                           z3="5.34676"
                           zFract="0.7382454"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52037"
                           xFract="0.76221632"
                           y3="3.51735"
                           yFract="0.48565252"
                           z3="5.4650"
                           zFract="0.7545712"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55851"
                           xFract="0.76748244"
                           y3="5.55034"
                           yFract="0.76635438"
                           z3="3.58803"
                           zFract="0.49541154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s5;;s2s3s7;s6;s1;s2s4s8s10;;s2s8s10s11;s9;s8s12s13;s10s11s13s15;s3s4;s3s4s8s11s17;s5s17s18;s17s18s19;s3s7s18s19;s7s8s15s21;s5s6s21s22;s5s6s18s19s21s22s23;s12s15s22;s11s16;s18s20s24s26;s26s27;s11s15s16s18s22s24s26s27;s12s15s16s25s29;s6s9s14s22s24s25s29;s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.99">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03373"
                           xFract="0.00465722"
                           y3="7.22114"
                           yFract="0.99704744"
                           z3="0.02676"
                           zFract="0.00369484"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11112"
                           xFract="0.01534272"
                           y3="1.77304"
                           yFract="0.24480968"
                           z3="1.78404"
                           zFract="0.24632849"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72696"
                           xFract="0.23844726"
                           y3="0.00791"
                           yFract="0.00109216"
                           z3="1.88524"
                           zFract="0.26030152"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76588"
                           xFract="0.24382108"
                           y3="1.69281"
                           yFract="0.23373205"
                           z3="0.00394"
                           zFract="0.00054401"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13152"
                           xFract="0.9846733"
                           y3="0.01207"
                           yFract="0.00166655"
                           z3="3.64383"
                           zFract="0.50311604"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16291"
                           xFract="0.98900742"
                           y3="1.82757"
                           yFract="0.25233883"
                           z3="5.42598"
                           zFract="0.74918357"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79984"
                           xFract="0.24851005"
                           y3="0.03834"
                           yFract="0.00529373"
                           z3="5.30758"
                           zFract="0.73283568"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67684"
                           xFract="0.23152702"
                           y3="1.85283"
                           yFract="0.25582656"
                           z3="3.68311"
                           zFract="0.50853956"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22506"
                           xFract="0.99758869"
                           y3="3.63164"
                           yFract="0.50143293"
                           z3="7.23014"
                           zFract="0.9982901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02934"
                           xFract="0.00405107"
                           y3="5.3555"
                           yFract="0.73945216"
                           z3="1.67483"
                           zFract="0.23124949"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89524"
                           xFract="0.26168225"
                           y3="3.55362"
                           yFract="0.49066044"
                           z3="1.77722"
                           zFract="0.24538683"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87391"
                           xFract="0.25873715"
                           y3="5.51979"
                           yFract="0.76213624"
                           z3="7.21285"
                           zFract="0.99590281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01453"
                           xFract="0.00200621"
                           y3="3.59575"
                           yFract="0.49647747"
                           z3="3.57721"
                           zFract="0.49391759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1875"
                           xFract="0.99240265"
                           y3="5.43369"
                           yFract="0.75024812"
                           z3="5.53038"
                           zFract="0.76359844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76837"
                           xFract="0.24416488"
                           y3="3.59065"
                           yFract="0.4957733"
                           z3="5.52377"
                           zFract="0.76268577"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70292"
                           xFract="0.23512797"
                           y3="5.4147"
                           yFract="0.7476261"
                           z3="3.58053"
                           zFract="0.49437599"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59084"
                           xFract="0.49579953"
                           y3="0.03209"
                           yFract="0.00443078"
                           z3="0.02116"
                           zFract="0.00292163"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54709"
                           xFract="0.48975882"
                           y3="1.85337"
                           yFract="0.25590112"
                           z3="1.82221"
                           zFract="0.25159875"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36187"
                           xFract="0.74033169"
                           y3="0.09659"
                           yFract="0.01333651"
                           z3="1.66332"
                           zFract="0.22966027"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38053"
                           xFract="0.74290814"
                           y3="1.84315"
                           yFract="0.25449001"
                           z3="0.04614"
                           zFract="0.00637071"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71608"
                           xFract="0.51309184"
                           y3="0.03966"
                           yFract="0.00547599"
                           z3="3.60839"
                           zFract="0.49822272"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7338"
                           xFract="0.51553851"
                           y3="1.85458"
                           yFract="0.25606819"
                           z3="5.39565"
                           zFract="0.74499581"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.30222"
                           xFract="0.73209561"
                           y3="0.06008"
                           yFract="0.00829545"
                           z3="5.40957"
                           zFract="0.74691779"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44491"
                           xFract="0.7517973"
                           y3="1.68811"
                           yFract="0.23308311"
                           z3="3.5986"
                           zFract="0.49687098"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76836"
                           xFract="0.52031032"
                           y3="3.65005"
                           yFract="0.50397486"
                           z3="7.23796"
                           zFract="0.99936983"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.74227"
                           xFract="0.51670799"
                           y3="5.42813"
                           yFract="0.74948043"
                           z3="1.94981"
                           zFract="0.26921692"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39064"
                           xFract="0.74430406"
                           y3="3.5449"
                           yFract="0.48945644"
                           z3="1.91084"
                           zFract="0.2638362"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40141"
                           xFract="0.74579111"
                           y3="5.3217"
                           yFract="0.73478528"
                           z3="0.00177"
                           zFract="0.00024439"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69723"
                           xFract="0.51048916"
                           y3="3.70246"
                           yFract="0.51121128"
                           z3="3.7198"
                           zFract="0.51360548"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59598"
                           xFract="0.49650923"
                           y3="5.45543"
                           yFract="0.75324983"
                           z3="5.33193"
                           zFract="0.73619777"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53312"
                           xFract="0.76397676"
                           y3="3.51321"
                           yFract="0.48508089"
                           z3="5.46734"
                           zFract="0.75489429"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.56835"
                           xFract="0.76884108"
                           y3="5.54824"
                           yFract="0.76606443"
                           z3="3.58595"
                           zFract="0.49512435"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s5;;s2s3s7;s6;s1;s2s4s8s10;;s2s8s10s11;s9;s8s12s13;s10s11s13s15;s3s4;s3s4s8s11s17;s5s17s18;s17s18s19;s3s7s18s19;s7s8s15s21;s5s6s21s22;s5s6s18s19s21s22s23;s12s15s22;s11s16;s18s20s24s26;s26s27;s11s15s16s18s22s24s26s27;s12s15s16s25s29;s6s9s14s22s24s25s29;s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.100">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0434"
                           xFract="0.00599239"
                           y3="7.21963"
                           yFract="0.99683895"
                           z3="0.01527"
                           zFract="0.00210838"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11965"
                           xFract="0.01652048"
                           y3="1.78987"
                           yFract="0.24713346"
                           z3="1.78554"
                           zFract="0.2465356"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71838"
                           xFract="0.23726259"
                           y3="0.01352"
                           yFract="0.00186675"
                           z3="1.88719"
                           zFract="0.26057076"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76319"
                           xFract="0.24344966"
                           y3="1.6814"
                           yFract="0.23215663"
                           z3="0.00083"
                           zFract="0.0001146"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13604"
                           xFract="0.98529739"
                           y3="0.01457"
                           yFract="0.00201173"
                           z3="3.64807"
                           zFract="0.50370147"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1542"
                           xFract="0.9878048"
                           y3="1.8214"
                           yFract="0.25148691"
                           z3="5.42847"
                           zFract="0.74952737"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79352"
                           xFract="0.24763743"
                           y3="0.03962"
                           yFract="0.00547047"
                           z3="5.30122"
                           zFract="0.73195753"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67204"
                           xFract="0.23086427"
                           y3="1.85398"
                           yFract="0.25598534"
                           z3="3.6915"
                           zFract="0.509698"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22211"
                           xFract="0.99718137"
                           y3="3.62153"
                           yFract="0.500037"
                           z3="7.23836"
                           zFract="0.99942506"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02793"
                           xFract="0.00385639"
                           y3="5.35009"
                           yFract="0.73870518"
                           z3="1.66754"
                           zFract="0.23024294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89314"
                           xFract="0.2613923"
                           y3="3.55002"
                           yFract="0.49016337"
                           z3="1.77286"
                           zFract="0.24478483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87231"
                           xFract="0.25851623"
                           y3="5.51893"
                           yFract="0.7620175"
                           z3="7.2093"
                           zFract="0.99541265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00483"
                           xFract="0.00066689"
                           y3="3.58752"
                           yFract="0.49534113"
                           z3="3.57811"
                           zFract="0.49404186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18015"
                           xFract="0.99138781"
                           y3="5.43312"
                           yFract="0.75016942"
                           z3="5.53671"
                           zFract="0.76447244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75306"
                           xFract="0.24205098"
                           y3="3.58176"
                           yFract="0.49454582"
                           z3="5.52958"
                           zFract="0.76348798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69694"
                           xFract="0.2343023"
                           y3="5.41527"
                           yFract="0.74770481"
                           z3="3.58296"
                           zFract="0.49471151"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58694"
                           xFract="0.49526104"
                           y3="0.0420"
                           yFract="0.00579908"
                           z3="0.02236"
                           zFract="0.00308732"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54961"
                           xFract="0.49010676"
                           y3="1.84701"
                           yFract="0.25502297"
                           z3="1.82361"
                           zFract="0.25179205"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35786"
                           xFract="0.73977801"
                           y3="0.09306"
                           yFract="0.01284911"
                           z3="1.67043"
                           zFract="0.23064197"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38092"
                           xFract="0.74296198"
                           y3="1.85062"
                           yFract="0.25552142"
                           z3="0.04964"
                           zFract="0.00685396"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72271"
                           xFract="0.51400727"
                           y3="0.04822"
                           yFract="0.0066579"
                           z3="3.60706"
                           zFract="0.49803908"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73476"
                           xFract="0.51567106"
                           y3="1.85232"
                           yFract="0.25575614"
                           z3="5.3980"
                           zFract="0.74532028"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.2956"
                           xFract="0.73118156"
                           y3="0.0631"
                           yFract="0.00871243"
                           z3="5.41322"
                           zFract="0.74742176"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4435"
                           xFract="0.75160262"
                           y3="1.69131"
                           yFract="0.23352494"
                           z3="3.59009"
                           zFract="0.49569598"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.77869"
                           xFract="0.52173662"
                           y3="3.65048"
                           yFract="0.50403423"
                           z3="7.24054"
                           zFract="0.99972606"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.75656"
                           xFract="0.51868106"
                           y3="5.4295"
                           yFract="0.74966959"
                           z3="1.9556"
                           zFract="0.27001636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39102"
                           xFract="0.74435653"
                           y3="3.54245"
                           yFract="0.48911816"
                           z3="1.9039"
                           zFract="0.26287797"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39382"
                           xFract="0.74474313"
                           y3="5.3111"
                           yFract="0.7333217"
                           z3="0.00359"
                           zFract="0.00049568"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.7099"
                           xFract="0.51223855"
                           y3="3.71384"
                           yFract="0.51278256"
                           z3="3.71643"
                           zFract="0.51314017"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60361"
                           xFract="0.49756273"
                           y3="5.47062"
                           yFract="0.75534717"
                           z3="5.31697"
                           zFract="0.73413219"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.54588"
                           xFract="0.76573857"
                           y3="3.51015"
                           yFract="0.48465839"
                           z3="5.46893"
                           zFract="0.75511382"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57811"
                           xFract="0.77018868"
                           y3="5.54478"
                           yFract="0.76558669"
                           z3="3.58396"
                           zFract="0.49484959"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;s5;;s2s3s7;s6;s1;s2s4s8s10;;s2s8s10s11;s9;s8s12s13;s10s11s13s15;s3s4;s3s4s8s11s17;s5s17s18;s17s18s19;s3s7s18s19;s7s8s15s21;s5s6s21s22;s5s6s18s19s21s22s23;s12s15s22;s11s16;s18s20s24s26;s26s27;s11s15s16s18s22s24s26s27;s12s15s16s25s29;s6s9s14s22s24s25s29;s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.101">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0527"
                           xFract="0.00727647"
                           y3="7.2181"
                           yFract="0.99662769"
                           z3="0.00275"
                           zFract="0.0003797"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12721"
                           xFract="0.01756432"
                           y3="1.80797"
                           yFract="0.24963259"
                           z3="1.7872"
                           zFract="0.2467648"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71039"
                           xFract="0.23615938"
                           y3="0.01882"
                           yFract="0.00259854"
                           z3="1.88934"
                           zFract="0.26086762"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76099"
                           xFract="0.2431459"
                           y3="1.67038"
                           yFract="0.23063507"
                           z3="7.23946"
                           zFract="0.99957694"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1419"
                           xFract="0.9861065"
                           y3="0.01718"
                           yFract="0.0023721"
                           z3="3.65225"
                           zFract="0.50427862"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14578"
                           xFract="0.98664223"
                           y3="1.81406"
                           yFract="0.25047345"
                           z3="5.43154"
                           zFract="0.74995126"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78706"
                           xFract="0.24674547"
                           y3="0.04066"
                           yFract="0.00561406"
                           z3="5.29514"
                           zFract="0.73111805"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66841"
                           xFract="0.23036306"
                           y3="1.85513"
                           yFract="0.25614413"
                           z3="3.70006"
                           zFract="0.51087991"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21946"
                           xFract="0.99681547"
                           y3="3.6103"
                           yFract="0.49848644"
                           z3="0.00495"
                           zFract="0.00068346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02622"
                           xFract="0.00362028"
                           y3="5.34482"
                           yFract="0.73797753"
                           z3="1.66076"
                           zFract="0.2293068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89067"
                           xFract="0.26105126"
                           y3="3.54726"
                           yFract="0.48978229"
                           z3="1.76824"
                           zFract="0.24414693"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87088"
                           xFract="0.25831878"
                           y3="5.5174"
                           yFract="0.76180624"
                           z3="7.20578"
                           zFract="0.99492663"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23684"
                           xFract="0.99921519"
                           y3="3.57936"
                           yFract="0.49421445"
                           z3="3.5792"
                           zFract="0.49419236"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17283"
                           xFract="0.99037711"
                           y3="5.43274"
                           yFract="0.75011695"
                           z3="5.54265"
                           zFract="0.7652926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73758"
                           xFract="0.2399136"
                           y3="3.57273"
                           yFract="0.49329902"
                           z3="5.53533"
                           zFract="0.7642819"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69107"
                           xFract="0.2334918"
                           y3="5.41574"
                           yFract="0.7477697"
                           z3="3.58575"
                           zFract="0.49509674"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58276"
                           xFract="0.4946839"
                           y3="0.05197"
                           yFract="0.00717568"
                           z3="0.02331"
                           zFract="0.00321849"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55239"
                           xFract="0.49049061"
                           y3="1.83993"
                           yFract="0.25404541"
                           z3="1.82537"
                           zFract="0.25203506"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35457"
                           xFract="0.73932375"
                           y3="0.08857"
                           yFract="0.01222916"
                           z3="1.67853"
                           zFract="0.23176036"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38204"
                           xFract="0.74311663"
                           y3="1.85806"
                           yFract="0.25654868"
                           z3="0.05315"
                           zFract="0.0073386"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72816"
                           xFract="0.51475977"
                           y3="0.05689"
                           yFract="0.007855"
                           z3="3.60518"
                           zFract="0.4977795"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7342"
                           xFract="0.51559374"
                           y3="1.85018"
                           yFract="0.25546067"
                           z3="5.40071"
                           zFract="0.74569446"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28997"
                           xFract="0.73040421"
                           y3="0.06533"
                           yFract="0.00902034"
                           z3="5.41824"
                           zFract="0.74811488"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44214"
                           xFract="0.75141484"
                           y3="1.69617"
                           yFract="0.23419598"
                           z3="3.58074"
                           zFract="0.49440499"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78758"
                           xFract="0.52296409"
                           y3="3.6507"
                           yFract="0.50406461"
                           z3="0.00056"
                           zFract="0.00007732"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.77048"
                           xFract="0.52060304"
                           y3="5.43107"
                           yFract="0.74988637"
                           z3="1.96077"
                           zFract="0.2707302"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39206"
                           xFract="0.74450012"
                           y3="3.54014"
                           yFract="0.48879921"
                           z3="1.8964"
                           zFract="0.26184242"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38606"
                           xFract="0.74367168"
                           y3="5.30148"
                           yFract="0.73199343"
                           z3="0.0055"
                           zFract="0.0007594"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.72264"
                           xFract="0.51399761"
                           y3="3.72492"
                           yFract="0.51431241"
                           z3="3.71257"
                           zFract="0.51260721"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61166"
                           xFract="0.49867422"
                           y3="5.48652"
                           yFract="0.75754254"
                           z3="5.30207"
                           zFract="0.7320749"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.55843"
                           xFract="0.7674714"
                           y3="3.50828"
                           yFract="0.48440019"
                           z3="5.46971"
                           zFract="0.75522152"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.58777"
                           xFract="0.77152247"
                           y3="5.53996"
                           yFract="0.76492118"
                           z3="3.58212"
                           zFract="0.49459553"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;s1;s2s8s10;;s6;;s4s8s12;s10s11s15;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s18s19;s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22s23;s11s18s20;s11s16s25;s9s13s18s20s24s25s26;s9s25s26s27;s11s16s18s22s24s26s27;s12s15s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.102">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06141"
                           xFract="0.00847909"
                           y3="7.21655"
                           yFract="0.99641368"
                           z3="7.23191"
                           zFract="0.99853449"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13363"
                           xFract="0.01845075"
                           y3="1.8271"
                           yFract="0.25227393"
                           z3="1.7890"
                           zFract="0.24701333"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70308"
                           xFract="0.23515007"
                           y3="0.0237"
                           yFract="0.00327234"
                           z3="1.8917"
                           zFract="0.26119347"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75934"
                           xFract="0.24291808"
                           y3="1.65992"
                           yFract="0.22919082"
                           z3="7.2348"
                           zFract="0.99893352"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14901"
                           xFract="0.9870882"
                           y3="0.0199"
                           yFract="0.00274766"
                           z3="3.65631"
                           zFract="0.5048392"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13773"
                           xFract="0.98553073"
                           y3="1.80551"
                           yFract="0.24929293"
                           z3="5.43517"
                           zFract="0.75045247"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78058"
                           xFract="0.24585076"
                           y3="0.04137"
                           yFract="0.0057121"
                           z3="5.28942"
                           zFract="0.73032827"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66607"
                           xFract="0.23003997"
                           y3="1.85634"
                           yFract="0.2563112"
                           z3="3.70871"
                           zFract="0.51207424"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21717"
                           xFract="0.99649929"
                           y3="3.59804"
                           yFract="0.49679366"
                           z3="0.01488"
                           zFract="0.00205453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02423"
                           xFract="0.00334552"
                           y3="5.33978"
                           yFract="0.73728164"
                           z3="1.65458"
                           zFract="0.22845351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88794"
                           xFract="0.26067432"
                           y3="3.54543"
                           yFract="0.48952962"
                           z3="1.7634"
                           zFract="0.24347865"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86973"
                           xFract="0.25816"
                           y3="5.51518"
                           yFract="0.76149972"
                           z3="7.20227"
                           zFract="0.99444199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22564"
                           xFract="0.99766877"
                           y3="3.57138"
                           yFract="0.49311262"
                           z3="3.58048"
                           zFract="0.49436909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16559"
                           xFract="0.98937746"
                           y3="5.43251"
                           yFract="0.75008519"
                           z3="5.54813"
                           zFract="0.76604924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72212"
                           xFract="0.23777898"
                           y3="3.56367"
                           yFract="0.49204808"
                           z3="5.54097"
                           zFract="0.76506063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68535"
                           xFract="0.23270202"
                           y3="5.41602"
                           yFract="0.74780836"
                           z3="3.58885"
                           zFract="0.49552476"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57835"
                           xFract="0.49407499"
                           y3="0.06181"
                           yFract="0.00853432"
                           z3="0.0240"
                           zFract="0.00331376"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55535"
                           xFract="0.49089931"
                           y3="1.83225"
                           yFract="0.25298501"
                           z3="1.82749"
                           zFract="0.25232778"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3522"
                           xFract="0.73899652"
                           y3="0.08314"
                           yFract="0.01147942"
                           z3="1.68748"
                           zFract="0.23299612"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38394"
                           xFract="0.74337897"
                           y3="1.86526"
                           yFract="0.25754281"
                           z3="0.0567"
                           zFract="0.00782876"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73228"
                           xFract="0.51532863"
                           y3="0.06557"
                           yFract="0.00905347"
                           z3="3.60274"
                           zFract="0.4974426"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73208"
                           xFract="0.51530102"
                           y3="1.84831"
                           yFract="0.25520247"
                           z3="5.40374"
                           zFract="0.74611282"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28551"
                           xFract="0.7297884"
                           y3="0.06675"
                           yFract="0.0092164"
                           z3="5.42463"
                           zFract="0.74899717"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44088"
                           xFract="0.75124087"
                           y3="1.70271"
                           yFract="0.23509898"
                           z3="3.57065"
                           zFract="0.49301183"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.79469"
                           xFract="0.5239458"
                           y3="3.65062"
                           yFract="0.50405356"
                           z3="0.00297"
                           zFract="0.00041008"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.78378"
                           xFract="0.52243941"
                           y3="5.43286"
                           yFract="0.75013352"
                           z3="1.96525"
                           zFract="0.27134877"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39379"
                           xFract="0.74473899"
                           y3="3.5380"
                           yFract="0.48850373"
                           z3="1.88843"
                           zFract="0.26074197"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37826"
                           xFract="0.74259471"
                           y3="5.29312"
                           yFract="0.73083914"
                           z3="0.00744"
                           zFract="0.00102727"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.73529"
                           xFract="0.51574424"
                           y3="3.73553"
                           yFract="0.51577737"
                           z3="3.70831"
                           zFract="0.51201901"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62001"
                           xFract="0.49982713"
                           y3="5.50297"
                           yFract="0.75981384"
                           z3="5.28741"
                           zFract="0.73005074"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57055"
                           xFract="0.76914485"
                           y3="3.50769"
                           yFract="0.48431873"
                           z3="5.4696"
                           zFract="0.75520633"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.59731"
                           xFract="0.77283969"
                           y3="5.53383"
                           yFract="0.76407479"
                           z3="3.58046"
                           zFract="0.49436633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;;s2s8s10;s1;s6;;s4s8s12;s10s11;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s18s19;s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22s23;s11s18s20;s11s16s25;s9s13s18s20s24s25s26;s9s25s26s27;s11s16s18s22s24s26s27;s12s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.103">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06934"
                           xFract="0.00957401"
                           y3="7.21498"
                           yFract="0.99619691"
                           z3="7.21789"
                           zFract="0.9965987"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13879"
                           xFract="0.01916321"
                           y3="1.84698"
                           yFract="0.25501883"
                           z3="1.79091"
                           zFract="0.24727705"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69652"
                           xFract="0.2342443"
                           y3="0.02808"
                           yFract="0.0038771"
                           z3="1.89424"
                           zFract="0.26154418"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75829"
                           xFract="0.2427731"
                           y3="1.65022"
                           yFract="0.22785151"
                           z3="7.22938"
                           zFract="0.99818516"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1572"
                           xFract="0.98821902"
                           y3="0.02272"
                           yFract="0.00313703"
                           z3="3.66019"
                           zFract="0.50537492"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13016"
                           xFract="0.98448552"
                           y3="1.79574"
                           yFract="0.24794395"
                           z3="5.43933"
                           zFract="0.75102685"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77418"
                           xFract="0.24496709"
                           y3="0.0417"
                           yFract="0.00575766"
                           z3="5.28413"
                           zFract="0.72959786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66512"
                           xFract="0.2299088"
                           y3="1.85766"
                           yFract="0.25649345"
                           z3="3.71731"
                           zFract="0.51326168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21526"
                           xFract="0.99623557"
                           y3="3.58486"
                           yFract="0.49497385"
                           z3="0.02549"
                           zFract="0.00351949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0220"
                           xFract="0.00303762"
                           y3="5.33508"
                           yFract="0.7366327"
                           z3="1.64907"
                           zFract="0.22769272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88507"
                           xFract="0.26027805"
                           y3="3.5446"
                           yFract="0.48941502"
                           z3="1.75842"
                           zFract="0.24279105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86896"
                           xFract="0.25805368"
                           y3="5.51226"
                           yFract="0.76109655"
                           z3="7.19881"
                           zFract="0.99396426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21388"
                           xFract="0.99604503"
                           y3="3.5637"
                           yFract="0.49205222"
                           z3="3.58196"
                           zFract="0.49457344"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15853"
                           xFract="0.98840266"
                           y3="5.43242"
                           yFract="0.75007276"
                           z3="5.55309"
                           zFract="0.76673408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70685"
                           xFract="0.2356706"
                           y3="3.55468"
                           yFract="0.4908068"
                           z3="5.54644"
                           zFract="0.7658159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67983"
                           xFract="0.23193986"
                           y3="5.41606"
                           yFract="0.74781388"
                           z3="3.59223"
                           zFract="0.49599145"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57379"
                           xFract="0.49344538"
                           y3="0.07137"
                           yFract="0.0098543"
                           z3="0.02444"
                           zFract="0.00337451"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55841"
                           xFract="0.49132181"
                           y3="1.82408"
                           yFract="0.25185695"
                           z3="1.82995"
                           zFract="0.25266744"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35089"
                           xFract="0.73881564"
                           y3="0.07684"
                           yFract="0.01060956"
                           z3="1.69711"
                           zFract="0.23432577"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38663"
                           xFract="0.74375038"
                           y3="1.87201"
                           yFract="0.25847481"
                           z3="0.06028"
                           zFract="0.00832307"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73498"
                           xFract="0.51570143"
                           y3="0.07418"
                           yFract="0.01024229"
                           z3="3.59975"
                           zFract="0.49702976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72837"
                           xFract="0.51478877"
                           y3="1.84683"
                           yFract="0.25499812"
                           z3="5.40704"
                           zFract="0.74656846"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28234"
                           xFract="0.72935071"
                           y3="0.06733"
                           yFract="0.00929648"
                           z3="5.43233"
                           zFract="0.75006034"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43977"
                           xFract="0.7510876"
                           y3="1.71087"
                           yFract="0.23622566"
                           z3="3.55996"
                           zFract="0.49153582"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.79975"
                           xFract="0.52464445"
                           y3="3.65019"
                           yFract="0.50399419"
                           z3="0.00517"
                           zFract="0.00071384"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.79625"
                           xFract="0.52416119"
                           y3="5.43487"
                           yFract="0.75041104"
                           z3="1.96895"
                           zFract="0.27185964"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39621"
                           xFract="0.74507313"
                           y3="3.53608"
                           yFract="0.48823863"
                           z3="1.88008"
                           zFract="0.25958906"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37059"
                           xFract="0.74153569"
                           y3="5.28625"
                           yFract="0.72989057"
                           z3="0.00938"
                           zFract="0.00129513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74772"
                           xFract="0.51746049"
                           y3="3.74548"
                           yFract="0.5171512"
                           z3="3.70375"
                           zFract="0.5113894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62853"
                           xFract="0.50100352"
                           y3="5.51978"
                           yFract="0.76213486"
                           z3="5.27316"
                           zFract="0.72808319"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.58199"
                           xFract="0.7707244"
                           y3="3.50843"
                           yFract="0.4844209"
                           z3="5.46858"
                           zFract="0.7550655"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.6067"
                           xFract="0.7741362"
                           y3="5.52647"
                           yFract="0.76305857"
                           z3="3.57904"
                           zFract="0.49417026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;;s2s8s10;s1;s6;;s4s8s12;s10s11;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s18s19;s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22s23;s11s18s20;s16s25;s9s13s18s20s24s25s26;s9s25s26s27;s16s22s24s26s27;s12s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.104">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0763"
                           xFract="0.010535"
                           y3="7.21341"
                           yFract="0.99598013"
                           z3="7.20344"
                           zFract="0.99460354"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14262"
                           xFract="0.01969203"
                           y3="1.86726"
                           yFract="0.25781896"
                           z3="1.79294"
                           zFract="0.24755734"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69076"
                           xFract="0.233449"
                           y3="0.03189"
                           yFract="0.00440316"
                           z3="1.89696"
                           zFract="0.26191974"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75786"
                           xFract="0.24271373"
                           y3="1.64148"
                           yFract="0.22664474"
                           z3="7.22328"
                           zFract="0.99734292"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16629"
                           xFract="0.98947411"
                           y3="0.02562"
                           yFract="0.00353744"
                           z3="3.6638"
                           zFract="0.50587337"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12312"
                           xFract="0.98351348"
                           y3="1.78478"
                           yFract="0.24643066"
                           z3="5.44398"
                           zFract="0.75166889"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76801"
                           xFract="0.24411517"
                           y3="0.04156"
                           yFract="0.00573833"
                           z3="5.27937"
                           zFract="0.72894063"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66563"
                           xFract="0.22997922"
                           y3="1.85913"
                           yFract="0.25669642"
                           z3="3.72576"
                           zFract="0.5144284"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21379"
                           xFract="0.9960326"
                           y3="3.57092"
                           yFract="0.49304911"
                           z3="0.03664"
                           zFract="0.00505901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01957"
                           xFract="0.0027021"
                           y3="5.33082"
                           yFract="0.73604451"
                           z3="1.6443"
                           zFract="0.22703411"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88222"
                           xFract="0.25988454"
                           y3="3.54483"
                           yFract="0.48944677"
                           z3="1.75334"
                           zFract="0.24208964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86862"
                           xFract="0.25800674"
                           y3="5.50863"
                           yFract="0.76059534"
                           z3="7.19539"
                           zFract="0.99349205"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20172"
                           xFract="0.99436605"
                           y3="3.55645"
                           yFract="0.49105119"
                           z3="3.58365"
                           zFract="0.49480678"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15173"
                           xFract="0.98746376"
                           y3="5.43243"
                           yFract="0.75007415"
                           z3="5.55748"
                           zFract="0.76734023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69193"
                           xFract="0.23361055"
                           y3="3.54589"
                           yFract="0.48959313"
                           z3="5.55169"
                           zFract="0.76654078"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67453"
                           xFract="0.23120807"
                           y3="5.41578"
                           yFract="0.74777522"
                           z3="3.59584"
                           zFract="0.4964899"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56915"
                           xFract="0.49280472"
                           y3="0.08049"
                           yFract="0.01111353"
                           z3="0.02464"
                           zFract="0.00340213"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56147"
                           xFract="0.49174431"
                           y3="1.81559"
                           yFract="0.25068471"
                           z3="1.83272"
                           zFract="0.2530499"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3508"
                           xFract="0.73880321"
                           y3="0.06975"
                           yFract="0.00963062"
                           z3="1.70723"
                           zFract="0.23572307"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3901"
                           xFract="0.7442295"
                           y3="1.87809"
                           yFract="0.25931429"
                           z3="0.06387"
                           zFract="0.00881875"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73616"
                           xFract="0.51586436"
                           y3="0.08264"
                           yFract="0.01141039"
                           z3="3.59626"
                           zFract="0.49654789"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72311"
                           xFract="0.5140625"
                           y3="1.84585"
                           yFract="0.25486281"
                           z3="5.41056"
                           zFract="0.74705448"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28059"
                           xFract="0.72910908"
                           y3="0.0671"
                           yFract="0.00926473"
                           z3="5.44127"
                           zFract="0.75129471"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43885"
                           xFract="0.75096058"
                           y3="1.72058"
                           yFract="0.23756635"
                           z3="3.54885"
                           zFract="0.49000183"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.80249"
                           xFract="0.52502277"
                           y3="3.64933"
                           yFract="0.50387544"
                           z3="0.00708"
                           zFract="0.00097756"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.80765"
                           xFract="0.52573523"
                           y3="5.43712"
                           yFract="0.75072171"
                           z3="1.9718"
                           zFract="0.27225315"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39932"
                           xFract="0.74550253"
                           y3="3.53441"
                           yFract="0.48800805"
                           z3="1.87142"
                           zFract="0.25839334"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3632"
                           xFract="0.74051532"
                           y3="5.28109"
                           yFract="0.72917812"
                           z3="0.01127"
                           zFract="0.00155609"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75978"
                           xFract="0.51912565"
                           y3="3.75462"
                           yFract="0.51841319"
                           z3="3.69897"
                           zFract="0.51072941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63709"
                           xFract="0.50218543"
                           y3="5.53677"
                           yFract="0.76448073"
                           z3="5.2595"
                           zFract="0.72619711"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.59255"
                           xFract="0.77218246"
                           y3="3.51053"
                           yFract="0.48471085"
                           z3="5.46667"
                           zFract="0.75480178"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.61591"
                           xFract="0.77540786"
                           y3="5.51799"
                           yFract="0.76188771"
                           z3="3.57789"
                           zFract="0.49401148"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;;s2s8s10;s1;s6;;s4s8s12;s10s11;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s18s19;s4s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22s23;s11s18s20;s16s25;s9s13s18s20s24s25s26;s9s25s26s27;s16s22s24s26s27;s12s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.105">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08213"
                           xFract="0.01133997"
                           y3="7.2118"
                           yFract="0.99575783"
                           z3="7.18882"
                           zFract="0.99258491"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14506"
                           xFract="0.02002893"
                           y3="1.88759"
                           yFract="0.26062599"
                           z3="1.79509"
                           zFract="0.2478542"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68583"
                           xFract="0.2327683"
                           y3="0.03509"
                           yFract="0.004845"
                           z3="1.8998"
                           zFract="0.26231187"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75805"
                           xFract="0.24273996"
                           y3="1.63386"
                           yFract="0.22559262"
                           z3="7.21657"
                           zFract="0.99641644"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17605"
                           xFract="0.99082171"
                           y3="0.02858"
                           yFract="0.00394614"
                           z3="3.66708"
                           zFract="0.50632625"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11667"
                           xFract="0.98262291"
                           y3="1.7727"
                           yFract="0.24476274"
                           z3="5.44906"
                           zFract="0.75237031"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76219"
                           xFract="0.24331159"
                           y3="0.0409"
                           yFract="0.0056472"
                           z3="5.27522"
                           zFract="0.72836762"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66764"
                           xFract="0.23025674"
                           y3="1.86081"
                           yFract="0.25692839"
                           z3="3.73393"
                           zFract="0.51555646"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21278"
                           xFract="0.99589314"
                           y3="3.55644"
                           yFract="0.49104981"
                           z3="0.04813"
                           zFract="0.00664547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01697"
                           xFract="0.00234311"
                           y3="5.32709"
                           yFract="0.73552949"
                           z3="1.64032"
                           zFract="0.22648458"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87954"
                           xFract="0.2595145"
                           y3="3.54618"
                           yFract="0.48963317"
                           z3="1.74823"
                           zFract="0.24138408"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86879"
                           xFract="0.25803021"
                           y3="5.50431"
                           yFract="0.75999886"
                           z3="7.19204"
                           zFract="0.9930295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18936"
                           xFract="0.99265947"
                           y3="3.54972"
                           yFract="0.49012195"
                           z3="3.58556"
                           zFract="0.4950705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14526"
                           xFract="0.98657043"
                           y3="5.4325"
                           yFract="0.75008381"
                           z3="5.56126"
                           zFract="0.76786214"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67751"
                           xFract="0.23161953"
                           y3="3.53742"
                           yFract="0.48842365"
                           z3="5.55666"
                           zFract="0.76722701"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66951"
                           xFract="0.23051494"
                           y3="5.41511"
                           yFract="0.74768271"
                           z3="3.59964"
                           zFract="0.49701458"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56454"
                           xFract="0.4921682"
                           y3="0.0890"
                           yFract="0.01228853"
                           z3="0.02463"
                           zFract="0.00340075"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56444"
                           xFract="0.49215439"
                           y3="1.80693"
                           yFract="0.24948899"
                           z3="1.83574"
                           zFract="0.25346689"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35206"
                           xFract="0.73897719"
                           y3="0.06196"
                           yFract="0.00855503"
                           z3="1.71767"
                           zFract="0.23716456"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3943"
                           xFract="0.74480941"
                           y3="1.88328"
                           yFract="0.2600309"
                           z3="0.06746"
                           zFract="0.00931443"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73581"
                           xFract="0.51581603"
                           y3="0.09086"
                           yFract="0.01254535"
                           z3="3.59232"
                           zFract="0.49600388"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71634"
                           xFract="0.51312774"
                           y3="1.84545"
                           yFract="0.25480758"
                           z3="5.41424"
                           zFract="0.74756259"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28033"
                           xFract="0.72907318"
                           y3="0.06612"
                           yFract="0.00912941"
                           z3="5.4513"
                           zFract="0.75267959"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43815"
                           xFract="0.75086393"
                           y3="1.73168"
                           yFract="0.23909897"
                           z3="3.53753"
                           zFract="0.48843884"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.8027"
                           xFract="0.52505176"
                           y3="3.64799"
                           yFract="0.50369043"
                           z3="0.00862"
                           zFract="0.00119019"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.81778"
                           xFract="0.52713391"
                           y3="5.43958"
                           yFract="0.75106137"
                           z3="1.97373"
                           zFract="0.27251964"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40307"
                           xFract="0.74602031"
                           y3="3.53305"
                           yFract="0.48782027"
                           z3="1.86256"
                           zFract="0.25717001"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35622"
                           xFract="0.73955157"
                           y3="5.27782"
                           yFract="0.72872662"
                           z3="0.01305"
                           zFract="0.00180186"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.77133"
                           xFract="0.5207204"
                           y3="3.7628"
                           yFract="0.51954263"
                           z3="3.69408"
                           zFract="0.51005423"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64556"
                           xFract="0.50335491"
                           y3="5.55371"
                           yFract="0.76681969"
                           z3="5.24658"
                           zFract="0.7244132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.60201"
                           xFract="0.77348863"
                           y3="3.51396"
                           yFract="0.48518445"
                           z3="5.46389"
                           zFract="0.75441793"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62492"
                           xFract="0.7766519"
                           y3="5.50854"
                           yFract="0.76058291"
                           z3="3.57707"
                           zFract="0.49389826"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;;s2s8s10;s1;s6;;s4s8s12;s10s11;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s18s19;s4s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22s23;s11s18s20;s25;s9s13s18s20s24s25s26;s9s25s26s27;s16s22s24s26s27;s12s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.106">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08671"
                           xFract="0.01197235"
                           y3="7.21017"
                           yFract="0.99553277"
                           z3="7.17427"
                           zFract="0.99057594"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14611"
                           xFract="0.02017391"
                           y3="1.90756"
                           yFract="0.26338332"
                           z3="1.79738"
                           zFract="0.24817039"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68175"
                           xFract="0.23220496"
                           y3="0.03765"
                           yFract="0.00519846"
                           z3="1.90272"
                           zFract="0.26271504"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75886"
                           xFract="0.2428518"
                           y3="1.62751"
                           yFract="0.22471586"
                           z3="7.20935"
                           zFract="0.99541955"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18624"
                           xFract="0.99222868"
                           y3="0.03157"
                           yFract="0.00435898"
                           z3="3.66993"
                           zFract="0.50671976"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11084"
                           xFract="0.98181794"
                           y3="1.75963"
                           yFract="0.24295812"
                           z3="5.45449"
                           zFract="0.75312004"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75686"
                           xFract="0.24257565"
                           y3="0.03964"
                           yFract="0.00547323"
                           z3="5.27175"
                           zFract="0.72788851"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67117"
                           xFract="0.23074414"
                           y3="1.86276"
                           yFract="0.25719763"
                           z3="3.74168"
                           zFract="0.51662652"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21223"
                           xFract="0.9958172"
                           y3="3.54163"
                           yFract="0.48900494"
                           z3="0.05974"
                           zFract="0.00824851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01425"
                           xFract="0.00196755"
                           y3="5.3240"
                           yFract="0.73510285"
                           z3="1.63714"
                           zFract="0.22604551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87717"
                           xFract="0.25918727"
                           y3="3.54866"
                           yFract="0.48997559"
                           z3="1.74317"
                           zFract="0.24068543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86952"
                           xFract="0.25813101"
                           y3="5.49931"
                           yFract="0.7593085"
                           z3="7.18876"
                           zFract="0.99257662"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17702"
                           xFract="0.99095564"
                           y3="3.5436"
                           yFract="0.48927694"
                           z3="3.58771"
                           zFract="0.49536736"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13923"
                           xFract="0.98573784"
                           y3="5.43259"
                           yFract="0.75009624"
                           z3="5.56439"
                           zFract="0.76829431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66371"
                           xFract="0.22971412"
                           y3="3.52938"
                           yFract="0.48731354"
                           z3="5.5613"
                           zFract="0.76786767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66481"
                           xFract="0.229866"
                           y3="5.41398"
                           yFract="0.74752669"
                           z3="3.60358"
                           zFract="0.49755859"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56005"
                           xFract="0.49154825"
                           y3="0.09673"
                           yFract="0.01335584"
                           z3="0.02443"
                           zFract="0.00337313"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56721"
                           xFract="0.49253686"
                           y3="1.79826"
                           yFract="0.24829189"
                           z3="1.83896"
                           zFract="0.25391148"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35477"
                           xFract="0.73935136"
                           y3="0.05357"
                           yFract="0.00739659"
                           z3="1.72824"
                           zFract="0.23862399"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39915"
                           xFract="0.74547906"
                           y3="1.88741"
                           yFract="0.26060114"
                           z3="0.07099"
                           zFract="0.00980183"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73393"
                           xFract="0.51555646"
                           y3="0.09879"
                           yFract="0.01364027"
                           z3="3.58802"
                           zFract="0.49541016"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70819"
                           xFract="0.51200245"
                           y3="1.84568"
                           yFract="0.25483934"
                           z3="5.41801"
                           zFract="0.74808313"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28159"
                           xFract="0.72924715"
                           y3="0.06446"
                           yFract="0.00890021"
                           z3="5.4623"
                           zFract="0.7541984"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43768"
                           xFract="0.75079903"
                           y3="1.74399"
                           yFract="0.24079865"
                           z3="3.52619"
                           zFract="0.48687308"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.80026"
                           xFract="0.52471486"
                           y3="3.64612"
                           yFract="0.50343223"
                           z3="0.00973"
                           zFract="0.00134345"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.82646"
                           xFract="0.52833239"
                           y3="5.44224"
                           yFract="0.75142865"
                           z3="1.97471"
                           zFract="0.27265495"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40739"
                           xFract="0.74661679"
                           y3="3.53207"
                           yFract="0.48768496"
                           z3="1.85359"
                           zFract="0.2559315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34978"
                           xFract="0.73866238"
                           y3="5.27657"
                           yFract="0.72855402"
                           z3="0.01467"
                           zFract="0.00202554"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.78224"
                           xFract="0.52222678"
                           y3="3.76988"
                           yFract="0.52052019"
                           z3="3.68917"
                           zFract="0.50937629"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65381"
                           xFract="0.50449401"
                           y3="5.57041"
                           yFract="0.76912551"
                           z3="5.23454"
                           zFract="0.7227508"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.61019"
                           xFract="0.77461808"
                           y3="3.51868"
                           yFract="0.48583615"
                           z3="5.46033"
                           zFract="0.75392639"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63371"
                           xFract="0.77786556"
                           y3="5.49829"
                           yFract="0.75916766"
                           z3="3.5766"
                           zFract="0.49383337"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;;s2s8s10;s1;s6;;s4s8s12;s10s11;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s18s19;s4s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22s23;s11s18s20;s25;s9s13s18s20s24s25s26;s9s25s26s27;s16s22s24s26s27;s12s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.107">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08996"
                           xFract="0.01242108"
                           y3="7.20849"
                           yFract="0.99530081"
                           z3="7.16007"
                           zFract="0.98861529"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1458"
                           xFract="0.0201311"
                           y3="1.92678"
                           yFract="0.26603709"
                           z3="1.79985"
                           zFract="0.24851143"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.67851"
                           xFract="0.2317576"
                           y3="0.03956"
                           yFract="0.00546218"
                           z3="1.90564"
                           zFract="0.26311822"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76025"
                           xFract="0.24304372"
                           y3="1.62258"
                           yFract="0.22403516"
                           z3="7.20176"
                           zFract="0.99437158"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19663"
                           xFract="0.99366326"
                           y3="0.03456"
                           yFract="0.00477182"
                           z3="3.6723"
                           zFract="0.50704699"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.10564"
                           xFract="0.98109996"
                           y3="1.74573"
                           yFract="0.2410389"
                           z3="5.46017"
                           zFract="0.7539043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75217"
                           xFract="0.24192809"
                           y3="0.03775"
                           yFract="0.00521227"
                           z3="5.26903"
                           zFract="0.72751295"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67619"
                           xFract="0.23143727"
                           y3="1.86503"
                           yFract="0.25751106"
                           z3="3.74889"
                           zFract="0.51762203"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21217"
                           xFract="0.99580892"
                           y3="3.52673"
                           yFract="0.48694764"
                           z3="0.07123"
                           zFract="0.00983497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01147"
                           xFract="0.0015837"
                           y3="5.32162"
                           yFract="0.73477423"
                           z3="1.6348"
                           zFract="0.22572241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87527"
                           xFract="0.25892493"
                           y3="3.55229"
                           yFract="0.4904768"
                           z3="1.73823"
                           zFract="0.24000335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87082"
                           xFract="0.2583105"
                           y3="5.49368"
                           yFract="0.75853114"
                           z3="7.18559"
                           zFract="0.99213893"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16491"
                           xFract="0.98928357"
                           y3="3.53818"
                           yFract="0.48852858"
                           z3="3.5901"
                           zFract="0.49569736"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13372"
                           xFract="0.98497706"
                           y3="5.43266"
                           yFract="0.7501059"
                           z3="5.56686"
                           zFract="0.76863535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.65064"
                           xFract="0.2279095"
                           y3="3.52189"
                           yFract="0.48627937"
                           z3="5.56557"
                           zFract="0.76845724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66046"
                           xFract="0.22926538"
                           y3="5.41235"
                           yFract="0.74730163"
                           z3="3.60762"
                           zFract="0.4981164"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5558"
                           xFract="0.49096144"
                           y3="0.10354"
                           yFract="0.01429612"
                           z3="0.02409"
                           zFract="0.00332619"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56971"
                           xFract="0.49288204"
                           y3="1.78977"
                           yFract="0.24711965"
                           z3="1.84229"
                           zFract="0.25437127"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35901"
                           xFract="0.7399368"
                           y3="0.0447"
                           yFract="0.00617188"
                           z3="1.73878"
                           zFract="0.24007929"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40456"
                           xFract="0.74622604"
                           y3="1.89031"
                           yFract="0.26100155"
                           z3="0.07444"
                           zFract="0.01027818"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73057"
                           xFract="0.51509253"
                           y3="0.10636"
                           yFract="0.01468549"
                           z3="3.58346"
                           zFract="0.49478055"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6988"
                           xFract="0.51070594"
                           y3="1.84659"
                           yFract="0.25496498"
                           z3="5.42181"
                           zFract="0.74860781"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28438"
                           xFract="0.72963238"
                           y3="0.06223"
                           yFract="0.00859231"
                           z3="5.4741"
                           zFract="0.75582766"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43744"
                           xFract="0.75076589"
                           y3="1.7573"
                           yFract="0.24263641"
                           z3="3.51504"
                           zFract="0.48533357"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7951"
                           xFract="0.52400241"
                           y3="3.64369"
                           yFract="0.50309671"
                           z3="0.01036"
                           zFract="0.00143044"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.83353"
                           xFract="0.52930857"
                           y3="5.44508"
                           yFract="0.75182077"
                           z3="1.9747"
                           zFract="0.27265357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41218"
                           xFract="0.74727816"
                           y3="3.53155"
                           yFract="0.48761316"
                           z3="1.84458"
                           zFract="0.25468745"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34396"
                           xFract="0.73785879"
                           y3="5.2774"
                           yFract="0.72866862"
                           z3="0.01608"
                           zFract="0.00222022"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.79237"
                           xFract="0.52362547"
                           y3="3.77576"
                           yFract="0.52133207"
                           z3="3.68432"
                           zFract="0.50870663"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66171"
                           xFract="0.50558479"
                           y3="5.58664"
                           yFract="0.77136645"
                           z3="5.22351"
                           zFract="0.72122785"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.61696"
                           xFract="0.77555283"
                           y3="3.52459"
                           yFract="0.48665217"
                           z3="5.45609"
                           zFract="0.75334096"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.64224"
                           xFract="0.77904333"
                           y3="5.48744"
                           yFract="0.75766956"
                           z3="3.5765"
                           zFract="0.49381956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;;s2s8s10;s1;s6;;s4s8s12;s10s11;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s18s19;s4s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22s23;s11s18s20;s25;s9s13s18s20s24s25s26;s9s25s26s27;s16s22s24s26s27;s12s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.108">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09182"
                           xFract="0.0126779"
                           y3="7.20674"
                           yFract="0.99505918"
                           z3="7.14647"
                           zFract="0.9867375"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14421"
                           xFract="0.01991157"
                           y3="1.94483"
                           yFract="0.26852931"
                           z3="1.80256"
                           zFract="0.24888561"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.6761"
                           xFract="0.23142485"
                           y3="0.04081"
                           yFract="0.00563478"
                           z3="1.9085"
                           zFract="0.26351311"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76218"
                           xFract="0.24331021"
                           y3="1.61917"
                           yFract="0.22356433"
                           z3="7.19393"
                           zFract="0.99329046"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20696"
                           xFract="0.99508956"
                           y3="0.03753"
                           yFract="0.0051819"
                           z3="3.67409"
                           zFract="0.50729414"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.10108"
                           xFract="0.98047034"
                           y3="1.7312"
                           yFract="0.23903269"
                           z3="5.46601"
                           zFract="0.75471065"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74822"
                           xFract="0.2413827"
                           y3="0.03517"
                           yFract="0.00485604"
                           z3="5.26711"
                           zFract="0.72724785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68265"
                           xFract="0.23232923"
                           y3="1.86767"
                           yFract="0.25787557"
                           z3="3.75546"
                           zFract="0.51852918"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21259"
                           xFract="0.99586691"
                           y3="3.51203"
                           yFract="0.48491797"
                           z3="0.08231"
                           zFract="0.01136482"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00867"
                           xFract="0.0011971"
                           y3="5.32002"
                           yFract="0.73455331"
                           z3="1.63328"
                           zFract="0.22551254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87397"
                           xFract="0.25874543"
                           y3="3.55706"
                           yFract="0.49113541"
                           z3="1.73348"
                           zFract="0.2393475"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87271"
                           xFract="0.25857146"
                           y3="5.48745"
                           yFract="0.75767094"
                           z3="7.18252"
                           zFract="0.99171504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15329"
                           xFract="0.98767916"
                           y3="3.53352"
                           yFract="0.48788516"
                           z3="3.59276"
                           zFract="0.49606463"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12881"
                           xFract="0.98429912"
                           y3="5.43266"
                           yFract="0.7501059"
                           z3="5.56865"
                           zFract="0.76888251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.63838"
                           xFract="0.22621672"
                           y3="3.51503"
                           yFract="0.48533219"
                           z3="5.56942"
                           zFract="0.76898882"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65649"
                           xFract="0.22871723"
                           y3="5.41015"
                           yFract="0.74699787"
                           z3="3.61171"
                           zFract="0.49868112"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55187"
                           xFract="0.49041881"
                           y3="0.10928"
                           yFract="0.01508866"
                           z3="0.02363"
                           zFract="0.00326267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57188"
                           xFract="0.49318166"
                           y3="1.78161"
                           yFract="0.24599297"
                           z3="1.84565"
                           zFract="0.25483519"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36482"
                           xFract="0.740739"
                           y3="0.03547"
                           yFract="0.00489746"
                           z3="1.74915"
                           zFract="0.24151111"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41041"
                           xFract="0.74703377"
                           y3="1.89186"
                           yFract="0.26121557"
                           z3="0.07774"
                           zFract="0.01073383"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72578"
                           xFract="0.51443116"
                           y3="0.11354"
                           yFract="0.01567686"
                           z3="3.57875"
                           zFract="0.49413022"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68832"
                           xFract="0.50925893"
                           y3="1.84818"
                           yFract="0.25518452"
                           z3="5.42558"
                           zFract="0.74912834"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28865"
                           xFract="0.73022195"
                           y3="0.05951"
                           yFract="0.00821675"
                           z3="5.48652"
                           zFract="0.75754254"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43741"
                           xFract="0.75076175"
                           y3="1.77136"
                           yFract="0.24457772"
                           z3="3.5043"
                           zFract="0.48385066"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.78724"
                           xFract="0.52291715"
                           y3="3.64071"
                           yFract="0.50268525"
                           z3="0.01048"
                           zFract="0.00144701"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.83885"
                           xFract="0.53004312"
                           y3="5.44808"
                           yFract="0.75223499"
                           z3="1.97371"
                           zFract="0.27251687"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41732"
                           xFract="0.74798786"
                           y3="3.53156"
                           yFract="0.48761454"
                           z3="1.8356"
                           zFract="0.25344756"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33881"
                           xFract="0.73714771"
                           y3="5.28032"
                           yFract="0.7290718"
                           z3="0.01722"
                           zFract="0.00237762"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.8016"
                           xFract="0.52489988"
                           y3="3.78036"
                           yFract="0.5219672"
                           z3="3.6796"
                           zFract="0.50805493"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66917"
                           xFract="0.50661482"
                           y3="5.60221"
                           yFract="0.77351625"
                           z3="5.21357"
                           zFract="0.7198554"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.62218"
                           xFract="0.77627358"
                           y3="3.53157"
                           yFract="0.48761592"
                           z3="5.45132"
                           zFract="0.75268235"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.65048"
                           xFract="0.78018105"
                           y3="5.47616"
                           yFract="0.7561121"
                           z3="3.5768"
                           zFract="0.49386098"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;;s2s8s10;s1;s6;;s4s8s12;s10s11;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s18s19;s4s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22s23;s11s18s20;s25;s9s13s18s20s24s25s26;s9s25s26s27;s22s24s26s27;s12s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.109">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09229"
                           xFract="0.0127428"
                           y3="7.20489"
                           yFract="0.99480375"
                           z3="7.13373"
                           zFract="0.98497844"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14145"
                           xFract="0.01953048"
                           y3="1.96132"
                           yFract="0.27080614"
                           z3="1.80558"
                           zFract="0.24930259"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.67449"
                           xFract="0.23120255"
                           y3="0.04144"
                           yFract="0.00572176"
                           z3="1.9112"
                           zFract="0.2638859"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76457"
                           xFract="0.2436402"
                           y3="1.61733"
                           yFract="0.22331027"
                           z3="7.1860"
                           zFract="0.99219554"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21701"
                           xFract="0.99647719"
                           y3="0.04044"
                           yFract="0.00558369"
                           z3="3.67525"
                           zFract="0.50745431"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.09712"
                           xFract="0.97992357"
                           y3="1.71627"
                           yFract="0.23697125"
                           z3="5.47187"
                           zFract="0.75551976"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74514"
                           xFract="0.24095743"
                           y3="0.03188"
                           yFract="0.00440178"
                           z3="5.26603"
                           zFract="0.72709873"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69049"
                           xFract="0.23341172"
                           y3="1.8707"
                           yFract="0.25829393"
                           z3="3.76129"
                           zFract="0.51933414"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21348"
                           xFract="0.9959898"
                           y3="3.49781"
                           yFract="0.48295456"
                           z3="0.09271"
                           zFract="0.01280079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00591"
                           xFract="0.00081601"
                           y3="5.31925"
                           yFract="0.734447"
                           z3="1.63256"
                           zFract="0.22541313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87336"
                           xFract="0.25866121"
                           y3="3.56295"
                           yFract="0.49194866"
                           z3="1.72901"
                           zFract="0.23873031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87518"
                           xFract="0.2589125"
                           y3="5.48069"
                           yFract="0.75673757"
                           z3="7.17957"
                           zFract="0.99130773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1424"
                           xFract="0.98617554"
                           y3="3.52967"
                           yFract="0.48735358"
                           z3="3.59569"
                           zFract="0.49646919"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12456"
                           xFract="0.98371231"
                           y3="5.43255"
                           yFract="0.75009071"
                           z3="5.56975"
                           zFract="0.76903439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.62699"
                           xFract="0.22464406"
                           y3="3.50892"
                           yFract="0.48448856"
                           z3="5.57281"
                           zFract="0.76945689"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65294"
                           xFract="0.22822707"
                           y3="5.40734"
                           yFract="0.74660988"
                           z3="3.61583"
                           zFract="0.49924999"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54835"
                           xFract="0.48993279"
                           y3="0.11384"
                           yFract="0.01571828"
                           z3="0.0231"
                           zFract="0.0031895"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57365"
                           xFract="0.49342605"
                           y3="1.77394"
                           yFract="0.24493395"
                           z3="1.84895"
                           zFract="0.25529084"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37223"
                           xFract="0.74176213"
                           y3="0.02599"
                           yFract="0.00358853"
                           z3="1.75922"
                           zFract="0.24290151"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41656"
                           xFract="0.74788292"
                           y3="1.89198"
                           yFract="0.26123213"
                           z3="0.08084"
                           zFract="0.01116185"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71968"
                           xFract="0.51358891"
                           y3="0.1203"
                           yFract="0.01661023"
                           z3="3.57399"
                           zFract="0.49347299"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67696"
                           xFract="0.50769041"
                           y3="1.85042"
                           yFract="0.2554938"
                           z3="5.42927"
                           zFract="0.74963783"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.29432"
                           xFract="0.73100483"
                           y3="0.05644"
                           yFract="0.00779286"
                           z3="5.4994"
                           zFract="0.75932092"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43756"
                           xFract="0.75078246"
                           y3="1.78591"
                           yFract="0.24658669"
                           z3="3.49414"
                           zFract="0.48244783"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.77677"
                           xFract="0.52147152"
                           y3="3.63719"
                           yFract="0.50219923"
                           z3="0.01006"
                           zFract="0.00138902"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.84233"
                           xFract="0.53052361"
                           y3="5.45121"
                           yFract="0.75266716"
                           z3="1.97173"
                           zFract="0.27224349"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42269"
                           xFract="0.74872931"
                           y3="3.53219"
                           yFract="0.48770153"
                           z3="1.82669"
                           zFract="0.25221732"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33437"
                           xFract="0.73653467"
                           y3="5.28527"
                           yFract="0.72975526"
                           z3="0.01807"
                           zFract="0.00249499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.80982"
                           xFract="0.52603485"
                           y3="3.78363"
                           yFract="0.5224187"
                           z3="3.67508"
                           zFract="0.50743083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67607"
                           xFract="0.50756753"
                           y3="5.61693"
                           yFract="0.77554869"
                           z3="5.20479"
                           zFract="0.71864311"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.62577"
                           xFract="0.77676926"
                           y3="3.53947"
                           yFract="0.4887067"
                           z3="5.44616"
                           zFract="0.75196989"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.65838"
                           xFract="0.78127183"
                           y3="5.46466"
                           yFract="0.75452425"
                           z3="3.57749"
                           zFract="0.49395625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;;s2s8s10;s1;s6;;s4s8s12;s10s11;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s8s18s19;s4s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22s23;s11s18s20;s25;s9s13s18s20s24s25s26;s9s25s26s27;s22s24s26s27;s12s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.110">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09138"
                           xFract="0.01261715"
                           y3="7.20292"
                           yFract="0.99453174"
                           z3="7.12211"
                           zFract="0.98337403"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13767"
                           xFract="0.01900857"
                           y3="1.97588"
                           yFract="0.27281649"
                           z3="1.8090"
                           zFract="0.2497748"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.67365"
                           xFract="0.23108657"
                           y3="0.04146"
                           yFract="0.00572452"
                           z3="1.91367"
                           zFract="0.26422695"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76735"
                           xFract="0.24402404"
                           y3="1.6171"
                           yFract="0.22327851"
                           z3="7.17812"
                           zFract="0.99110752"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22656"
                           xFract="0.9977958"
                           y3="0.04328"
                           yFract="0.00597582"
                           z3="3.67572"
                           zFract="0.5075192"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.09376"
                           xFract="0.97945965"
                           y3="1.70123"
                           yFract="0.23489463"
                           z3="5.47765"
                           zFract="0.75631783"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74303"
                           xFract="0.2406661"
                           y3="0.02786"
                           yFract="0.00384673"
                           z3="5.26582"
                           zFract="0.72706973"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69962"
                           xFract="0.23467233"
                           y3="1.87416"
                           yFract="0.25877167"
                           z3="3.76628"
                           zFract="0.52002313"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21483"
                           xFract="0.99617619"
                           y3="3.48434"
                           yFract="0.48109471"
                           z3="0.10214"
                           zFract="0.01410282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00325"
                           xFract="0.00044874"
                           y3="5.31934"
                           yFract="0.73445942"
                           z3="1.63262"
                           zFract="0.22542141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87355"
                           xFract="0.25868744"
                           y3="3.56992"
                           yFract="0.49291103"
                           z3="1.72487"
                           zFract="0.23815869"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87822"
                           xFract="0.25933224"
                           y3="5.47347"
                           yFract="0.75574068"
                           z3="7.17676"
                           zFract="0.99091974"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13247"
                           xFract="0.98480447"
                           y3="3.52666"
                           yFract="0.48693798"
                           z3="3.59892"
                           zFract="0.49691516"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12107"
                           xFract="0.98323043"
                           y3="5.43229"
                           yFract="0.75005482"
                           z3="5.57016"
                           zFract="0.769091"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.61652"
                           xFract="0.22319843"
                           y3="3.50361"
                           yFract="0.48375539"
                           z3="5.57571"
                           zFract="0.7698573"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64983"
                           xFract="0.22779766"
                           y3="5.4039"
                           yFract="0.74613491"
                           z3="3.61993"
                           zFract="0.49981609"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54534"
                           xFract="0.48951719"
                           y3="0.11715"
                           yFract="0.0161753"
                           z3="0.02254"
                           zFract="0.00311217"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57498"
                           xFract="0.49360969"
                           y3="1.7669"
                           yFract="0.24396191"
                           z3="1.85208"
                           zFract="0.255723"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38124"
                           xFract="0.74300617"
                           y3="0.0164"
                           yFract="0.0022644"
                           z3="1.76892"
                           zFract="0.24424082"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42286"
                           xFract="0.74875278"
                           y3="1.89059"
                           yFract="0.26104021"
                           z3="0.0837"
                           zFract="0.01155674"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71239"
                           xFract="0.51258235"
                           y3="0.12662"
                           yFract="0.01748286"
                           z3="3.5693"
                           zFract="0.49282543"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66489"
                           xFract="0.50602387"
                           y3="1.85328"
                           yFract="0.25588869"
                           z3="5.43281"
                           zFract="0.75012661"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.30129"
                           xFract="0.7319672"
                           y3="0.05311"
                           yFract="0.00733308"
                           z3="5.51255"
                           zFract="0.76113659"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43783"
                           xFract="0.75081974"
                           y3="1.80069"
                           yFract="0.24862741"
                           z3="3.48474"
                           zFract="0.48114994"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76385"
                           xFract="0.51968761"
                           y3="3.63318"
                           yFract="0.50164556"
                           z3="0.00909"
                           zFract="0.00125509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.8439"
                           xFract="0.53074039"
                           y3="5.45441"
                           yFract="0.753109"
                           z3="1.96881"
                           zFract="0.27184031"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42812"
                           xFract="0.74947905"
                           y3="3.53351"
                           yFract="0.48788378"
                           z3="1.81789"
                           zFract="0.25100227"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33061"
                           xFract="0.73601551"
                           y3="5.29215"
                           yFract="0.73070521"
                           z3="0.01857"
                           zFract="0.00256402"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.81694"
                           xFract="0.52701793"
                           y3="3.78555"
                           yFract="0.5226838"
                           z3="3.67082"
                           zFract="0.50684264"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68234"
                           xFract="0.50843325"
                           y3="5.63063"
                           yFract="0.7774403"
                           z3="5.19722"
                           zFract="0.7175979"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.62767"
                           xFract="0.7770316"
                           y3="3.54812"
                           yFract="0.48990103"
                           z3="5.4408"
                           zFract="0.75122982"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.66588"
                           xFract="0.78230738"
                           y3="5.45313"
                           yFract="0.75293227"
                           z3="3.57855"
                           zFract="0.49410261"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;;s2s8s10;s1;s6;;s4s8s12;s10s11;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s8s18s19;s4s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22s23;s11s18s20;s25;s9s13s18s20s24s25s26;s9s25s26s27;s22s24s26s27;s12s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.111">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08917"
                           xFract="0.01231201"
                           y3="7.20079"
                           yFract="0.99423764"
                           z3="7.11184"
                           zFract="0.98195601"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1330"
                           xFract="0.01836376"
                           y3="1.98819"
                           yFract="0.27451618"
                           z3="1.81291"
                           zFract="0.25031467"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.67355"
                           xFract="0.23107276"
                           y3="0.0409"
                           yFract="0.0056472"
                           z3="1.91583"
                           zFract="0.26452518"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77045"
                           xFract="0.24445207"
                           y3="1.61847"
                           yFract="0.22346768"
                           z3="7.17045"
                           zFract="0.9900485"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23544"
                           xFract="0.99902189"
                           y3="0.04602"
                           yFract="0.00635414"
                           z3="3.67545"
                           zFract="0.50748192"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.09096"
                           xFract="0.97907304"
                           y3="1.68635"
                           yFract="0.2328401"
                           z3="5.48322"
                           zFract="0.75708689"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74195"
                           xFract="0.24051698"
                           y3="0.02312"
                           yFract="0.00319226"
                           z3="5.26648"
                           zFract="0.72716086"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70992"
                           xFract="0.23609449"
                           y3="1.87805"
                           yFract="0.25930877"
                           z3="3.77036"
                           zFract="0.52058647"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21663"
                           xFract="0.99642473"
                           y3="3.47188"
                           yFract="0.47937432"
                           z3="0.11033"
                           zFract="0.01523364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00075"
                           xFract="0.00010356"
                           y3="5.32031"
                           yFract="0.73459335"
                           z3="1.63341"
                           zFract="0.22553049"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87457"
                           xFract="0.25882828"
                           y3="3.57792"
                           yFract="0.49401562"
                           z3="1.72115"
                           zFract="0.23764505"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88178"
                           xFract="0.25982379"
                           y3="5.46585"
                           yFract="0.75468856"
                           z3="7.17409"
                           zFract="0.99055108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.12376"
                           xFract="0.98360185"
                           y3="3.5245"
                           yFract="0.48663974"
                           z3="3.60243"
                           zFract="0.4973998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1184"
                           xFract="0.98286178"
                           y3="5.43186"
                           yFract="0.74999544"
                           z3="5.56989"
                           zFract="0.76905372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.60699"
                           xFract="0.22188259"
                           y3="3.49917"
                           yFract="0.48314234"
                           z3="5.57809"
                           zFract="0.77018592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64719"
                           xFract="0.22743314"
                           y3="5.3998"
                           yFract="0.74556881"
                           z3="3.62397"
                           zFract="0.5003739"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5429"
                           xFract="0.48918029"
                           y3="0.11912"
                           yFract="0.0164473"
                           z3="0.02198"
                           zFract="0.00303485"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57586"
                           xFract="0.49373119"
                           y3="1.76061"
                           yFract="0.24309343"
                           z3="1.85494"
                           zFract="0.25611789"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3918"
                           xFract="0.74446422"
                           y3="0.00679"
                           yFract="0.00093752"
                           z3="1.77817"
                           zFract="0.245518"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42915"
                           xFract="0.74962126"
                           y3="1.88769"
                           yFract="0.2606398"
                           z3="0.08627"
                           zFract="0.01191159"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70404"
                           xFract="0.51142944"
                           y3="0.13246"
                           yFract="0.0182892"
                           z3="3.56479"
                           zFract="0.49220272"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65233"
                           xFract="0.50428966"
                           y3="1.8567"
                           yFract="0.2563609"
                           z3="5.43616"
                           zFract="0.75058916"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.30943"
                           xFract="0.73309112"
                           y3="0.04962"
                           yFract="0.0068512"
                           z3="5.52581"
                           zFract="0.76296744"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43819"
                           xFract="0.75086945"
                           y3="1.81542"
                           yFract="0.25066123"
                           z3="3.47625"
                           zFract="0.4799777"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7487"
                           xFract="0.5175958"
                           y3="3.62872"
                           yFract="0.50102975"
                           z3="0.00759"
                           zFract="0.00104798"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.84351"
                           xFract="0.53068654"
                           y3="5.45768"
                           yFract="0.7535605"
                           z3="1.96499"
                           zFract="0.27131287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43347"
                           xFract="0.75021774"
                           y3="3.53562"
                           yFract="0.48817512"
                           z3="1.80921"
                           zFract="0.2498038"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32749"
                           xFract="0.73558472"
                           y3="5.30081"
                           yFract="0.73190092"
                           z3="0.0187"
                           zFract="0.00258197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.82288"
                           xFract="0.52783809"
                           y3="3.78612"
                           yFract="0.52276251"
                           z3="3.66683"
                           zFract="0.50629173"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68791"
                           xFract="0.50920232"
                           y3="5.64314"
                           yFract="0.77916759"
                           z3="5.19089"
                           zFract="0.71672389"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.62784"
                           xFract="0.77705507"
                           y3="3.55735"
                           yFract="0.49117545"
                           z3="5.43541"
                           zFract="0.7504856"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.67292"
                           xFract="0.78327942"
                           y3="5.44177"
                           yFract="0.75136375"
                           z3="3.57996"
                           zFract="0.49429729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s5;s4;s2s3s7;;;s2s8s10;s1;s6;;s4s8s12;s10s11;s3;s3s8s11s17;s5s17s18;s9s17s18s19;s3s7s8s18s19;s4s7s8s15s21;s5s6s21s22;s5s6s13s18s19s21s22;s11s18s20;s25;s9s13s18s20s24s25s26;s9s25s26s27;s22s24s26s27;s12s16s29;s6s13s14s22s24s29;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.112">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08575"
                           xFract="0.0118398"
                           y3="7.19848"
                           yFract="0.99391869"
                           z3="7.10315"
                           zFract="0.98075616"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12764"
                           xFract="0.01762369"
                           y3="1.99798"
                           yFract="0.27586792"
                           z3="1.81741"
                           zFract="0.250936"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.67415"
                           xFract="0.2311556"
                           y3="0.0398"
                           yFract="0.00549532"
                           z3="1.9176"
                           zFract="0.26476957"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77376"
                           xFract="0.2449091"
                           y3="1.62141"
                           yFract="0.22387361"
                           z3="7.16313"
                           zFract="0.9890378"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00097"
                           xFract="0.00013393"
                           y3="0.04866"
                           yFract="0.00671865"
                           z3="3.67442"
                           zFract="0.50733971"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08872"
                           xFract="0.97876376"
                           y3="1.67192"
                           yFract="0.2308477"
                           z3="5.48844"
                           zFract="0.75780764"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74196"
                           xFract="0.24051836"
                           y3="0.01766"
                           yFract="0.00243838"
                           z3="5.26802"
                           zFract="0.7273735"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72128"
                           xFract="0.237663"
                           y3="1.88237"
                           yFract="0.25990525"
                           z3="3.77347"
                           zFract="0.52101588"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21884"
                           xFract="0.99672987"
                           y3="3.46067"
                           yFract="0.47782651"
                           z3="0.11705"
                           zFract="0.01616149"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24097"
                           xFract="0.99978543"
                           y3="5.32215"
                           yFract="0.73484741"
                           z3="1.63488"
                           zFract="0.22573346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87645"
                           xFract="0.25908785"
                           y3="3.58687"
                           yFract="0.49525138"
                           z3="1.71791"
                           zFract="0.2371977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88583"
                           xFract="0.26038298"
                           y3="5.45791"
                           yFract="0.75359226"
                           z3="7.17158"
                           zFract="0.99020452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.11648"
                           xFract="0.98259667"
                           y3="3.5232"
                           yFract="0.48646025"
                           z3="3.60623"
                           zFract="0.49792448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11661"
                           xFract="0.98261462"
                           y3="5.43121"
                           yFract="0.7499057"
                           z3="5.56895"
                           zFract="0.76892393"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.59841"
                           xFract="0.22069792"
                           y3="3.49567"
                           yFract="0.48265908"
                           z3="5.57991"
                           zFract="0.77043721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64503"
                           xFract="0.2271349"
                           y3="5.39504"
                           yFract="0.74491158"
                           z3="3.62795"
                           zFract="0.50092343"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54108"
                           xFract="0.488929"
                           y3="0.11972"
                           yFract="0.01653015"
                           z3="0.02147"
                           zFract="0.00296444"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57625"
                           xFract="0.49378504"
                           y3="1.75519"
                           yFract="0.24234507"
                           z3="1.85742"
                           zFract="0.25646032"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40385"
                           xFract="0.74612801"
                           y3="7.23982"
                           yFract="0.99962665"
                           z3="1.78692"
                           zFract="0.24672614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43527"
                           xFract="0.75046627"
                           y3="1.88328"
                           yFract="0.2600309"
                           z3="0.08851"
                           zFract="0.01222088"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69479"
                           xFract="0.51015226"
                           y3="0.13782"
                           yFract="0.01902928"
                           z3="3.56056"
                           zFract="0.49161867"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63948"
                           xFract="0.50251542"
                           y3="1.86062"
                           yFract="0.25690215"
                           z3="5.43927"
                           zFract="0.75101857"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.31858"
                           xFract="0.73435449"
                           y3="0.04606"
                           yFract="0.00635966"
                           z3="5.53901"
                           zFract="0.76479001"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43854"
                           xFract="0.75091777"
                           y3="1.82984"
                           yFract="0.25265225"
                           z3="3.46881"
                           zFract="0.47895043"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73157"
                           xFract="0.5152306"
                           y3="3.62389"
                           yFract="0.50036286"
                           z3="0.00556"
                           zFract="0.00076769"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.84116"
                           xFract="0.53036207"
                           y3="5.46096"
                           yFract="0.75401338"
                           z3="1.96032"
                           zFract="0.27066807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43857"
                           xFract="0.75092192"
                           y3="3.53859"
                           yFract="0.48858519"
                           z3="1.80065"
                           zFract="0.24862189"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32496"
                           xFract="0.7352354"
                           y3="5.31109"
                           yFract="0.73332032"
                           z3="0.01844"
                           zFract="0.00254607"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.82755"
                           xFract="0.52848289"
                           y3="3.78537"
                           yFract="0.52265895"
                           z3="3.66315"
                           zFract="0.50578362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69274"
                           xFract="0.50986921"
                           y3="5.65434"
                           yFract="0.78071402"
                           z3="5.1858"
                           zFract="0.7160211"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.62625"
                           xFract="0.77683553"
                           y3="3.56696"
                           yFract="0.49250234"
                           z3="5.43018"
                           zFract="0.74976348"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.67943"
                           xFract="0.78417828"
                           y3="5.43077"
                           yFract="0.74984494"
                           z3="3.58168"
                           zFract="0.49453478"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s3;;s4s5;s2s3s5s7;;s9;s2s8;s1;s6s10;;s4s8s12;s11;s3;s3s8s11s17;s10;s9s17s18;s3s7s8s18;s4s7s8s15s21;s6s21s22;s6s13s18s21s22;s11s18s20;s19s25;s9s10s13s18s20s24s25s26;s9s10s19s25s26s27;s22s24s26s27;s16s29;s6s13s14s22s24s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.113">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08124"
                           xFract="0.01121708"
                           y3="7.19595"
                           yFract="0.99356937"
                           z3="7.09623"
                           zFract="0.97980069"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12175"
                           xFract="0.01681044"
                           y3="2.00504"
                           yFract="0.27684271"
                           z3="1.82256"
                           zFract="0.25164708"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.67543"
                           xFract="0.23133234"
                           y3="0.0382"
                           yFract="0.0052744"
                           z3="1.9189"
                           zFract="0.26494907"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77721"
                           xFract="0.24538545"
                           y3="1.62585"
                           yFract="0.22448666"
                           z3="7.15628"
                           zFract="0.988092"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00808"
                           xFract="0.00111563"
                           y3="0.05117"
                           yFract="0.00706522"
                           z3="3.67261"
                           zFract="0.50708979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08702"
                           xFract="0.97852903"
                           y3="1.65823"
                           yFract="0.22895747"
                           z3="5.49319"
                           zFract="0.75846349"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74309"
                           xFract="0.24067438"
                           y3="0.01153"
                           yFract="0.00159199"
                           z3="5.27042"
                           zFract="0.72770487"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73356"
                           xFract="0.23935854"
                           y3="1.88709"
                           yFract="0.26055696"
                           z3="3.77556"
                           zFract="0.52130445"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22145"
                           xFract="0.99709024"
                           y3="3.45093"
                           yFract="0.47648168"
                           z3="0.12208"
                           zFract="0.016856"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23892"
                           xFract="0.99950238"
                           y3="5.32485"
                           yFract="0.73522021"
                           z3="1.63698"
                           zFract="0.22602341"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87917"
                           xFract="0.25946341"
                           y3="3.59669"
                           yFract="0.49660726"
                           z3="1.71522"
                           zFract="0.23682628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89029"
                           xFract="0.26099879"
                           y3="5.44974"
                           yFract="0.7524642"
                           z3="7.16924"
                           zFract="0.98988143"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.11084"
                           xFract="0.98181794"
                           y3="3.52273"
                           yFract="0.48639535"
                           z3="3.61031"
                           zFract="0.49848782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11576"
                           xFract="0.98249726"
                           y3="5.43033"
                           yFract="0.74978419"
                           z3="5.56737"
                           zFract="0.76870577"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.59078"
                           xFract="0.21964442"
                           y3="3.49315"
                           yFract="0.48231114"
                           z3="5.58114"
                           zFract="0.77060704"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64336"
                           xFract="0.22690432"
                           y3="5.38962"
                           yFract="0.74416322"
                           z3="3.63183"
                           zFract="0.50145916"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53991"
                           xFract="0.48876745"
                           y3="0.11893"
                           yFract="0.01642107"
                           z3="0.02102"
                           zFract="0.0029023"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57618"
                           xFract="0.49377537"
                           y3="1.75072"
                           yFract="0.24172788"
                           z3="1.85943"
                           zFract="0.25673784"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41732"
                           xFract="0.74798786"
                           y3="7.23053"
                           yFract="0.99834395"
                           z3="1.79516"
                           zFract="0.24786387"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44108"
                           xFract="0.75126848"
                           y3="1.87739"
                           yFract="0.25921764"
                           z3="0.09041"
                           zFract="0.01248322"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68478"
                           xFract="0.50877015"
                           y3="0.14266"
                           yFract="0.01969755"
                           z3="3.55668"
                           zFract="0.49108294"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62654"
                           xFract="0.50072875"
                           y3="1.86496"
                           yFract="0.25750139"
                           z3="5.44211"
                           zFract="0.7514107"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32855"
                           xFract="0.73573108"
                           y3="0.04249"
                           yFract="0.00586674"
                           z3="5.55199"
                           zFract="0.7665822"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43883"
                           xFract="0.75095782"
                           y3="1.84371"
                           yFract="0.25456733"
                           z3="3.46251"
                           zFract="0.47808057"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71277"
                           xFract="0.51263482"
                           y3="3.61877"
                           yFract="0.49965592"
                           z3="0.00303"
                           zFract="0.00041836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.83687"
                           xFract="0.52976973"
                           y3="5.46424"
                           yFract="0.75446626"
                           z3="1.95487"
                           zFract="0.26991557"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44328"
                           xFract="0.75157224"
                           y3="3.54247"
                           yFract="0.48912092"
                           z3="1.79221"
                           zFract="0.24745655"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32292"
                           xFract="0.73495373"
                           y3="5.32278"
                           yFract="0.7349344"
                           z3="0.01778"
                           zFract="0.00245495"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.83091"
                           xFract="0.52894681"
                           y3="3.78335"
                           yFract="0.52238004"
                           z3="3.65979"
                           zFract="0.50531969"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69681"
                           xFract="0.51043117"
                           y3="5.66412"
                           yFract="0.78206437"
                           z3="5.18195"
                           zFract="0.71548952"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.62291"
                           xFract="0.77637437"
                           y3="3.57679"
                           yFract="0.4938596"
                           z3="5.4253"
                           zFract="0.74908968"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.68531"
                           xFract="0.78499015"
                           y3="5.42031"
                           yFract="0.7484007"
                           z3="3.58368"
                           zFract="0.49481093"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s3;;s4s5;s2s3s5s7;;s9;s2s8;s1;s6s10;;s4s8s12;s11;s3;s3s8s11s17;s10;s9s17s18;s3s7s8s18;s4s7s8s15s21;s6s21s22;s6s13s18s21s22;s11s18s20;s19s25;s9s10s13s18s20s24s25s26;s9s10s19s25s26s27;s22s24s26s27;s16s29;s6s13s14s22s24s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0758"
                           xFract="0.01046596"
                           y3="7.19318"
                           yFract="0.99318691"
                           z3="7.09128"
                           zFract="0.97911722"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11553"
                           xFract="0.01595162"
                           y3="2.00922"
                           yFract="0.27741986"
                           z3="1.82843"
                           zFract="0.25245757"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.67734"
                           xFract="0.23159606"
                           y3="0.03611"
                           yFract="0.00498583"
                           z3="1.91966"
                           zFract="0.26505401"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78072"
                           xFract="0.24587009"
                           y3="1.63168"
                           yFract="0.22529162"
                           z3="7.15006"
                           zFract="0.98723318"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01417"
                           xFract="0.0019565"
                           y3="0.05354"
                           yFract="0.00739245"
                           z3="3.67003"
                           zFract="0.50673356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08587"
                           xFract="0.97837025"
                           y3="1.64554"
                           yFract="0.22720532"
                           z3="5.49732"
                           zFract="0.75903373"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74534"
                           xFract="0.24098505"
                           y3="0.00478"
                           yFract="0.00065999"
                           z3="5.27365"
                           zFract="0.72815085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74662"
                           xFract="0.24116178"
                           y3="1.8922"
                           yFract="0.26126251"
                           z3="3.77661"
                           zFract="0.52144943"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22443"
                           xFract="0.9975017"
                           y3="3.44283"
                           yFract="0.47536328"
                           z3="0.12528"
                           zFract="0.01729784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23718"
                           xFract="0.99926214"
                           y3="5.32838"
                           yFract="0.73570761"
                           z3="1.63964"
                           zFract="0.22639069"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88269"
                           xFract="0.25994943"
                           y3="3.60726"
                           yFract="0.4980667"
                           z3="1.71316"
                           zFract="0.23654185"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89512"
                           xFract="0.26166568"
                           y3="5.44143"
                           yFract="0.75131681"
                           z3="7.16707"
                           zFract="0.98958181"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.10702"
                           xFract="0.9812905"
                           y3="3.52307"
                           yFract="0.4864423"
                           z3="3.61466"
                           zFract="0.49908844"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11589"
                           xFract="0.98251521"
                           y3="5.4292"
                           yFract="0.74962817"
                           z3="5.56518"
                           zFract="0.76840339"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.5841"
                           xFract="0.21872209"
                           y3="3.49165"
                           yFract="0.48210403"
                           z3="5.58174"
                           zFract="0.77068989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64221"
                           xFract="0.22674554"
                           y3="5.38355"
                           yFract="0.74332512"
                           z3="3.63558"
                           zFract="0.50197694"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53941"
                           xFract="0.48869842"
                           y3="0.11676"
                           yFract="0.01612145"
                           z3="0.02067"
                           zFract="0.00285398"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57565"
                           xFract="0.4937022"
                           y3="1.74727"
                           yFract="0.24125153"
                           z3="1.86088"
                           zFract="0.25693805"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43208"
                           xFract="0.75002582"
                           y3="7.22154"
                           yFract="0.99710267"
                           z3="1.80288"
                           zFract="0.24892979"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44643"
                           xFract="0.75200717"
                           y3="1.87011"
                           yFract="0.25821247"
                           z3="0.09196"
                           zFract="0.01269723"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67417"
                           xFract="0.50730519"
                           y3="0.14697"
                           yFract="0.02029265"
                           z3="3.55324"
                           zFract="0.49060797"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61372"
                           xFract="0.49895865"
                           y3="1.86965"
                           yFract="0.25814895"
                           z3="5.44466"
                           zFract="0.75176278"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33916"
                           xFract="0.73719604"
                           y3="0.03897"
                           yFract="0.00538072"
                           z3="5.56459"
                           zFract="0.76832193"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43897"
                           xFract="0.75097715"
                           y3="1.8568"
                           yFract="0.25637471"
                           z3="3.45745"
                           zFract="0.47738192"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69259"
                           xFract="0.5098485"
                           y3="3.61342"
                           yFract="0.49891723"
                           z3="0.00003"
                           zFract="0.00000414"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.83068"
                           xFract="0.52891506"
                           y3="5.4675"
                           yFract="0.75491638"
                           z3="1.94871"
                           zFract="0.26906504"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44745"
                           xFract="0.75214801"
                           y3="3.54732"
                           yFract="0.48979058"
                           z3="1.78386"
                           zFract="0.24630364"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32131"
                           xFract="0.73473143"
                           y3="5.33567"
                           yFract="0.73671416"
                           z3="0.01673"
                           zFract="0.00230997"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.8329"
                           xFract="0.52922158"
                           y3="3.78013"
                           yFract="0.52193545"
                           z3="3.65673"
                           zFract="0.50489719"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.7001"
                           xFract="0.51088543"
                           y3="5.67239"
                           yFract="0.78320624"
                           z3="5.17933"
                           zFract="0.71512776"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.61781"
                           xFract="0.77567019"
                           y3="3.58667"
                           yFract="0.49522376"
                           z3="5.42093"
                           zFract="0.7484863"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.69048"
                           xFract="0.78570399"
                           y3="5.41055"
                           yFract="0.7470531"
                           z3="3.58589"
                           zFract="0.49511607"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s4s5;s2s3s5s7;;s9;s2s8;s1;s6s10;;s4s8s12;s11;s3;s3s8s11s17;s10;s9s17s18;s3s7s8s18;s4s7s8s15s21;s6s21s22;s6s13s18s21;s11s18s20;s19;s9s10s13s18s20s24s25s26;s9s10s19s25s26s27;s22s24s26s27;s16s29;s6s13s14s22s24s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.115">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0696"
                           xFract="0.00960991"
                           y3="7.19015"
                           yFract="0.99276854"
                           z3="7.08845"
                           zFract="0.97872648"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10914"
                           xFract="0.01506933"
                           y3="2.01045"
                           yFract="0.27758969"
                           z3="1.83501"
                           zFract="0.25336609"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.67986"
                           xFract="0.231944"
                           y3="0.03358"
                           yFract="0.00463651"
                           z3="1.91982"
                           zFract="0.2650761"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78419"
                           xFract="0.2463492"
                           y3="1.63879"
                           yFract="0.22627333"
                           z3="7.14458"
                           zFract="0.98647654"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01921"
                           xFract="0.00265239"
                           y3="0.05576"
                           yFract="0.00769897"
                           z3="3.66671"
                           zFract="0.50627516"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08528"
                           xFract="0.97828878"
                           y3="1.63411"
                           yFract="0.22562714"
                           z3="5.50074"
                           zFract="0.75950594"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74867"
                           xFract="0.24144483"
                           y3="7.23999"
                           yFract="0.99965012"
                           z3="5.27767"
                           zFract="0.7287059"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76029"
                           xFract="0.24304925"
                           y3="1.89766"
                           yFract="0.26201639"
                           z3="3.77657"
                           zFract="0.52144391"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22774"
                           xFract="0.99795872"
                           y3="3.4365"
                           yFract="0.47448928"
                           z3="0.12656"
                           zFract="0.01747457"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2358"
                           xFract="0.99907159"
                           y3="5.33269"
                           yFract="0.7363027"
                           z3="1.64281"
                           zFract="0.22682838"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88693"
                           xFract="0.26053486"
                           y3="3.61847"
                           yFract="0.4996145"
                           z3="1.71177"
                           zFract="0.23634992"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90022"
                           xFract="0.26236986"
                           y3="5.43307"
                           yFract="0.75016251"
                           z3="7.16507"
                           zFract="0.98930566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.10517"
                           xFract="0.98103506"
                           y3="3.52416"
                           yFract="0.4865928"
                           z3="3.61927"
                           zFract="0.49972496"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11706"
                           xFract="0.98267676"
                           y3="5.42781"
                           yFract="0.74943625"
                           z3="5.56239"
                           zFract="0.76801817"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.57835"
                           xFract="0.21792817"
                           y3="3.4912"
                           yFract="0.4820419"
                           z3="5.58166"
                           zFract="0.77067884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64158"
                           xFract="0.22665855"
                           y3="5.37687"
                           yFract="0.74240279"
                           z3="3.6392"
                           zFract="0.50247676"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53958"
                           xFract="0.48872189"
                           y3="0.11324"
                           yFract="0.01563543"
                           z3="0.02045"
                           zFract="0.0028236"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57469"
                           xFract="0.49356965"
                           y3="1.7449"
                           yFract="0.2409243"
                           z3="1.86168"
                           zFract="0.25704851"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4480"
                           xFract="0.75222395"
                           y3="7.21294"
                           yFract="0.99591524"
                           z3="1.81009"
                           zFract="0.2499253"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45121"
                           xFract="0.75266716"
                           y3="1.86152"
                           yFract="0.25702642"
                           z3="0.09316"
                           zFract="0.01286292"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66311"
                           xFract="0.5057781"
                           y3="0.15072"
                           yFract="0.02081042"
                           z3="3.55028"
                           zFract="0.49019927"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60121"
                           xFract="0.49723135"
                           y3="1.87458"
                           yFract="0.25882966"
                           z3="5.44689"
                           zFract="0.75207069"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35018"
                           xFract="0.73871761"
                           y3="0.03552"
                           yFract="0.00490437"
                           z3="5.57664"
                           zFract="0.76998571"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4389"
                           xFract="0.75096748"
                           y3="1.86891"
                           yFract="0.25804678"
                           z3="3.45367"
                           zFract="0.47686"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67138"
                           xFract="0.50691996"
                           y3="3.60792"
                           yFract="0.49815782"
                           z3="7.23909"
                           zFract="0.99952586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.82265"
                           xFract="0.52780633"
                           y3="5.47071"
                           yFract="0.7553596"
                           z3="1.94193"
                           zFract="0.2681289"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45096"
                           xFract="0.75263265"
                           y3="3.55315"
                           yFract="0.49059554"
                           z3="1.7756"
                           zFract="0.24516315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32003"
                           xFract="0.73455469"
                           y3="5.34953"
                           yFract="0.73862786"
                           z3="0.01528"
                           zFract="0.00210976"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.83348"
                           xFract="0.52930166"
                           y3="3.77581"
                           yFract="0.52133897"
                           z3="3.65396"
                           zFract="0.50451472"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70262"
                           xFract="0.51123338"
                           y3="5.67908"
                           yFract="0.78412995"
                           z3="5.17789"
                           zFract="0.71492894"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.61098"
                           xFract="0.77472715"
                           y3="3.59642"
                           yFract="0.49656998"
                           z3="5.41721"
                           zFract="0.74797267"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.69482"
                           xFract="0.78630323"
                           y3="5.40164"
                           yFract="0.74582287"
                           z3="3.58828"
                           zFract="0.49544606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s1;s2s3s5;;s9;s2;s1s7;s6s10;;s4s8s12;s7s11;s3;s3s8s11s17;s10;s9s17s18;s3s8s18;s4s8s15s21;s6s21s22;s6s13s18s21;s12s15s22;s11s19;s9s10s13s18s20s24s26;s10s19s26s27;s22s24s26s27;s7s16s29;s6s13s14s22s24s25s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.116">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06282"
                           xFract="0.00867377"
                           y3="7.18684"
                           yFract="0.99231152"
                           z3="7.08786"
                           zFract="0.97864501"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10275"
                           xFract="0.01418704"
                           y3="2.00872"
                           yFract="0.27735082"
                           z3="1.84229"
                           zFract="0.25437127"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68295"
                           xFract="0.23237065"
                           y3="0.03064"
                           yFract="0.00423057"
                           z3="1.91935"
                           zFract="0.2650112"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78758"
                           xFract="0.24681727"
                           y3="1.64703"
                           yFract="0.22741105"
                           z3="7.13996"
                           zFract="0.98583864"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02317"
                           xFract="0.00319916"
                           y3="0.05782"
                           yFract="0.0079834"
                           z3="3.6627"
                           zFract="0.50572149"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08529"
                           xFract="0.97829017"
                           y3="1.62419"
                           yFract="0.22425745"
                           z3="5.50334"
                           zFract="0.75986493"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75302"
                           xFract="0.24204545"
                           y3="7.23219"
                           yFract="0.99857315"
                           z3="5.28244"
                           zFract="0.72936451"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77442"
                           xFract="0.24500022"
                           y3="1.90342"
                           yFract="0.26281169"
                           z3="3.77544"
                           zFract="0.52128788"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23133"
                           xFract="0.99845441"
                           y3="3.4320"
                           yFract="0.47386795"
                           z3="0.1259"
                           zFract="0.01738344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23482"
                           xFract="0.99893628"
                           y3="5.3377"
                           yFract="0.73699445"
                           z3="1.64641"
                           zFract="0.22732545"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89177"
                           xFract="0.26120314"
                           y3="3.63019"
                           yFract="0.50123272"
                           z3="1.71114"
                           zFract="0.23626294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90551"
                           xFract="0.26310027"
                           y3="5.4248"
                           yFract="0.74902065"
                           z3="7.16325"
                           zFract="0.98905437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1054"
                           xFract="0.98106682"
                           y3="3.52595"
                           yFract="0.48683995"
                           z3="3.62409"
                           zFract="0.50039047"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11929"
                           xFract="0.98298466"
                           y3="5.42616"
                           yFract="0.74920843"
                           z3="5.55906"
                           zFract="0.76755838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.57354"
                           xFract="0.21726404"
                           y3="3.49181"
                           yFract="0.48212612"
                           z3="5.58086"
                           zFract="0.77056838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64147"
                           xFract="0.22664336"
                           y3="5.36962"
                           yFract="0.74140175"
                           z3="3.64267"
                           zFract="0.50295588"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54042"
                           xFract="0.48883787"
                           y3="0.10841"
                           yFract="0.01496854"
                           z3="0.02036"
                           zFract="0.00281117"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57335"
                           xFract="0.49338463"
                           y3="1.74365"
                           yFract="0.2407517"
                           z3="1.86175"
                           zFract="0.25705817"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46491"
                           xFract="0.75455877"
                           y3="7.2048"
                           yFract="0.99479132"
                           z3="1.81682"
                           zFract="0.25085454"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45532"
                           xFract="0.75323465"
                           y3="1.85178"
                           yFract="0.25568158"
                           z3="0.09402"
                           zFract="0.01298166"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65176"
                           xFract="0.50421096"
                           y3="0.15387"
                           yFract="0.02124536"
                           z3="3.54785"
                           zFract="0.48986375"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58921"
                           xFract="0.49557447"
                           y3="1.87968"
                           yFract="0.25953383"
                           z3="5.44877"
                           zFract="0.75233026"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3614"
                           xFract="0.74026679"
                           y3="0.03217"
                           yFract="0.00444182"
                           z3="5.58798"
                           zFract="0.77155146"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43856"
                           xFract="0.75092054"
                           y3="1.87987"
                           yFract="0.25956006"
                           z3="3.45123"
                           zFract="0.4765231"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64948"
                           xFract="0.50389616"
                           y3="3.60234"
                           yFract="0.49738737"
                           z3="7.23522"
                           zFract="0.99899151"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.81289"
                           xFract="0.52645873"
                           y3="5.47388"
                           yFract="0.75579729"
                           z3="1.93461"
                           zFract="0.2671182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45372"
                           xFract="0.75301373"
                           y3="3.55996"
                           yFract="0.49153582"
                           z3="1.76741"
                           zFract="0.24403233"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31901"
                           xFract="0.73441386"
                           y3="5.36414"
                           yFract="0.74064511"
                           z3="0.01346"
                           zFract="0.00185847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.83263"
                           xFract="0.5291843"
                           y3="3.77048"
                           yFract="0.52060304"
                           z3="3.65146"
                           zFract="0.50416954"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70441"
                           xFract="0.51148053"
                           y3="5.68413"
                           yFract="0.78482722"
                           z3="5.17762"
                           zFract="0.71489166"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.60245"
                           xFract="0.77354939"
                           y3="3.60591"
                           yFract="0.4978803"
                           z3="5.41429"
                           zFract="0.74756949"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.69823"
                           xFract="0.78677406"
                           y3="5.39372"
                           yFract="0.74472932"
                           z3="3.59077"
                           zFract="0.49578987"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s1;s2s3s5;;s9;s2;s1s7;s6s10;;s4s8s12;s7s11;s3;s3s8s11s17;s10;s9s17s18;s3s8s18;s4s8s15s21;s6s21s22;s6s13s18s21;s12s15s22;s11s19;s9s10s13s18s20s24s26;s10s19s26s27;s22s24s26s27;s7s16s29;s6s13s14s22s24s25s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.117">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05567"
                           xFract="0.00768655"
                           y3="7.18326"
                           yFract="0.99181722"
                           z3="7.0896"
                           zFract="0.97888526"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09649"
                           xFract="0.0133227"
                           y3="2.00413"
                           yFract="0.27671707"
                           z3="1.85017"
                           zFract="0.25545928"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68657"
                           xFract="0.23287047"
                           y3="0.0273"
                           yFract="0.0037694"
                           z3="1.91819"
                           zFract="0.26485104"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79079"
                           xFract="0.24726049"
                           y3="1.65622"
                           yFract="0.22867995"
                           z3="7.13629"
                           zFract="0.98533191"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02609"
                           xFract="0.00360234"
                           y3="0.05972"
                           yFract="0.00824574"
                           z3="3.65807"
                           zFract="0.50508221"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08593"
                           xFract="0.97837853"
                           y3="1.61598"
                           yFract="0.22312387"
                           z3="5.50502"
                           zFract="0.76009689"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75832"
                           xFract="0.24277724"
                           y3="7.22402"
                           yFract="0.99744509"
                           z3="5.2879"
                           zFract="0.7301184"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78883"
                           xFract="0.24698986"
                           y3="1.90941"
                           yFract="0.26363875"
                           z3="3.77322"
                           zFract="0.52098136"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23515"
                           xFract="0.99898185"
                           y3="3.42936"
                           yFract="0.47350344"
                           z3="0.12336"
                           zFract="0.01703274"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23429"
                           xFract="0.9988631"
                           y3="5.34335"
                           yFract="0.73777457"
                           z3="1.65038"
                           zFract="0.2278736"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89709"
                           xFract="0.26193769"
                           y3="3.64226"
                           yFract="0.50289927"
                           z3="1.71131"
                           zFract="0.23628641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91091"
                           xFract="0.26384586"
                           y3="5.41671"
                           yFract="0.74790363"
                           z3="7.16161"
                           zFract="0.98882793"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.10775"
                           xFract="0.98139129"
                           y3="3.52836"
                           yFract="0.4871727"
                           z3="3.62911"
                           zFract="0.5010836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12261"
                           xFract="0.98344306"
                           y3="5.42424"
                           yFract="0.74894332"
                           z3="5.55523"
                           zFract="0.76702956"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.56966"
                           xFract="0.21672831"
                           y3="3.4935"
                           yFract="0.48235946"
                           z3="5.5793"
                           zFract="0.77035299"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64191"
                           xFract="0.22670412"
                           y3="5.36188"
                           yFract="0.74033307"
                           z3="3.64597"
                           zFract="0.50341152"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54188"
                           xFract="0.48903946"
                           y3="0.10237"
                           yFract="0.01413458"
                           z3="0.02044"
                           zFract="0.00282222"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57168"
                           xFract="0.49315404"
                           y3="1.74352"
                           yFract="0.24073376"
                           z3="1.86104"
                           zFract="0.25696014"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48261"
                           xFract="0.75700267"
                           y3="7.1972"
                           yFract="0.99374196"
                           z3="1.82309"
                           zFract="0.25172026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45869"
                           xFract="0.75369995"
                           y3="1.84101"
                           yFract="0.25419453"
                           z3="0.09459"
                           zFract="0.01306036"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64028"
                           xFract="0.50262588"
                           y3="0.15641"
                           yFract="0.02159606"
                           z3="3.54599"
                           zFract="0.48960694"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57791"
                           xFract="0.49401424"
                           y3="1.88483"
                           yFract="0.26024491"
                           z3="5.4503"
                           zFract="0.75254152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37258"
                           xFract="0.74181045"
                           y3="0.02892"
                           yFract="0.00399308"
                           z3="5.59845"
                           zFract="0.77299709"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43789"
                           xFract="0.75082803"
                           y3="1.88953"
                           yFract="0.26089385"
                           z3="3.45013"
                           zFract="0.47637122"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62723"
                           xFract="0.50082402"
                           y3="3.59675"
                           yFract="0.49661554"
                           z3="7.23096"
                           zFract="0.99840332"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.80151"
                           xFract="0.52488746"
                           y3="5.4770"
                           yFract="0.75622808"
                           z3="1.92686"
                           zFract="0.26604813"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45565"
                           xFract="0.75328021"
                           y3="3.56772"
                           yFract="0.49260727"
                           z3="1.75927"
                           zFract="0.24290841"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31819"
                           xFract="0.73430064"
                           y3="5.37926"
                           yFract="0.74273278"
                           z3="0.0113"
                           zFract="0.00156023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.83035"
                           xFract="0.52886949"
                           y3="3.76425"
                           yFract="0.51974284"
                           z3="3.6492"
                           zFract="0.50385749"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70551"
                           xFract="0.51163241"
                           y3="5.68751"
                           yFract="0.78529391"
                           z3="5.17845"
                           zFract="0.71500626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.59231"
                           xFract="0.77214932"
                           y3="3.61501"
                           yFract="0.49913677"
                           z3="5.41227"
                           zFract="0.74729059"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.70062"
                           xFract="0.78710405"
                           y3="5.38688"
                           yFract="0.7437849"
                           z3="3.59331"
                           zFract="0.49614057"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a4 a25" order="S"/>
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                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a10 a32" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s1;s2s3s5;;s9;s2;s1s7;s6s10;;s4s8s12;s7s11s15;s3;s3s8s11s17;s10;s9s17s18;s3s8s18;s4s8s15s21;s6s21s22;s6s13s18s21;s4s12s15s22;s11s19;s9s10s13s18s20s24s26;s10s19s26s27;s22s24s26s27;s7s12s16s29;s6s13s14s22s24s25s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.118">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04833"
                           xFract="0.00667309"
                           y3="7.17944"
                           yFract="0.99128978"
                           z3="7.0937"
                           zFract="0.97945136"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09049"
                           xFract="0.01249426"
                           y3="1.99682"
                           yFract="0.27570775"
                           z3="1.85856"
                           zFract="0.25661772"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69069"
                           xFract="0.23343934"
                           y3="0.02361"
                           yFract="0.00325991"
                           z3="1.91632"
                           zFract="0.26459284"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79377"
                           xFract="0.24767194"
                           y3="1.66617"
                           yFract="0.23005378"
                           z3="7.13367"
                           zFract="0.98497016"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02802"
                           xFract="0.00386882"
                           y3="0.06145"
                           yFract="0.00848461"
                           z3="3.6529"
                           zFract="0.50436837"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08723"
                           xFract="0.97855803"
                           y3="1.60963"
                           yFract="0.22224711"
                           z3="5.50573"
                           zFract="0.76019493"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76443"
                           xFract="0.24362087"
                           y3="7.21559"
                           yFract="0.99628113"
                           z3="5.29398"
                           zFract="0.73095788"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80335"
                           xFract="0.24899469"
                           y3="1.91557"
                           yFract="0.26448929"
                           z3="3.76991"
                           zFract="0.52052434"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23912"
                           xFract="0.99953"
                           y3="3.42853"
                           yFract="0.47338884"
                           z3="0.11905"
                           zFract="0.01643764"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23425"
                           xFract="0.99885758"
                           y3="5.34952"
                           yFract="0.73862648"
                           z3="1.65466"
                           zFract="0.22846455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90273"
                           xFract="0.26271642"
                           y3="3.65453"
                           yFract="0.50459343"
                           z3="1.71234"
                           zFract="0.23642863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91631"
                           xFract="0.26459146"
                           y3="5.40894"
                           yFract="0.7468308"
                           z3="7.16015"
                           zFract="0.98862634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.11224"
                           xFract="0.98201124"
                           y3="3.53131"
                           yFract="0.48758002"
                           z3="3.63429"
                           zFract="0.50179882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1270"
                           xFract="0.98404921"
                           y3="5.42208"
                           yFract="0.74864509"
                           z3="5.55097"
                           zFract="0.76644137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.5667"
                           xFract="0.21631961"
                           y3="3.49625"
                           yFract="0.48273917"
                           z3="5.57694"
                           zFract="0.77002713"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64288"
                           xFract="0.22683805"
                           y3="5.35371"
                           yFract="0.73920501"
                           z3="3.64908"
                           zFract="0.50384093"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5439"
                           xFract="0.48931836"
                           y3="0.09521"
                           yFract="0.01314597"
                           z3="0.02067"
                           zFract="0.00285398"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56972"
                           xFract="0.49288342"
                           y3="1.74452"
                           yFract="0.24087183"
                           z3="1.8595"
                           zFract="0.25674751"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50086"
                           xFract="0.75952251"
                           y3="7.19019"
                           yFract="0.99277407"
                           z3="1.82892"
                           zFract="0.25252522"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46126"
                           xFract="0.7540548"
                           y3="1.8294"
                           yFract="0.2525915"
                           z3="0.0949"
                           zFract="0.01310317"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62883"
                           xFract="0.50104494"
                           y3="0.15829"
                           yFract="0.02185564"
                           z3="3.54472"
                           zFract="0.48943158"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56748"
                           xFract="0.49257414"
                           y3="1.88993"
                           yFract="0.26094908"
                           z3="5.45146"
                           zFract="0.75270168"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38351"
                           xFract="0.74331959"
                           y3="0.02578"
                           yFract="0.00355953"
                           z3="5.60786"
                           zFract="0.77429636"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43686"
                           xFract="0.75068581"
                           y3="1.89778"
                           yFract="0.26203296"
                           z3="3.45038"
                           zFract="0.47640574"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60499"
                           xFract="0.49775327"
                           y3="3.59122"
                           yFract="0.495852"
                           z3="7.22636"
                           zFract="0.99776818"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.78866"
                           xFract="0.52311321"
                           y3="5.48008"
                           yFract="0.75665334"
                           z3="1.91876"
                           zFract="0.26492974"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45671"
                           xFract="0.75342657"
                           y3="3.57636"
                           yFract="0.49380023"
                           z3="1.7512"
                           zFract="0.24179416"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31749"
                           xFract="0.73420399"
                           y3="5.39464"
                           yFract="0.74485635"
                           z3="0.00886"
                           zFract="0.00122333"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.82663"
                           xFract="0.52835586"
                           y3="3.75725"
                           yFract="0.51877633"
                           z3="3.64714"
                           zFract="0.50357306"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70595"
                           xFract="0.51169316"
                           y3="5.68921"
                           yFract="0.78552864"
                           z3="5.18035"
                           zFract="0.7152686"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.58063"
                           xFract="0.77053663"
                           y3="3.62361"
                           yFract="0.5003242"
                           z3="5.41123"
                           zFract="0.74714699"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.70187"
                           xFract="0.78727665"
                           y3="5.38124"
                           yFract="0.74300617"
                           z3="3.59585"
                           zFract="0.49649128"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s1;s2s3s5;;s9;s2;s1s7;s6;;s4s8s12;s7s11s15;s3;s3s8s11s17;s10;s9s17s18;s3s8s18;s4s8s15s21;s6s22;s6s13s18s21;s4s12s15s22;s11s19;s9s10s13s18s20s24s26;s10s19s26s27;s22s24s26s27;s7s12s16s29;s6s13s14s22s24s25s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.119">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04103"
                           xFract="0.00566515"
                           y3="7.17541"
                           yFract="0.99073334"
                           z3="7.10013"
                           zFract="0.98033917"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08485"
                           xFract="0.01171553"
                           y3="1.98703"
                           yFract="0.27435601"
                           z3="1.86727"
                           zFract="0.25782034"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69526"
                           xFract="0.23407033"
                           y3="0.0196"
                           yFract="0.00270624"
                           z3="1.91373"
                           zFract="0.26423523"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79647"
                           xFract="0.24804474"
                           y3="1.67668"
                           yFract="0.23150493"
                           z3="7.13217"
                           zFract="0.98476305"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02904"
                           xFract="0.00400965"
                           y3="0.0630"
                           yFract="0.00869862"
                           z3="3.64732"
                           zFract="0.50359792"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08923"
                           xFract="0.97883417"
                           y3="1.60525"
                           yFract="0.22164234"
                           z3="5.50543"
                           zFract="0.7601535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77121"
                           xFract="0.24455701"
                           y3="7.20701"
                           yFract="0.99509646"
                           z3="5.30062"
                           zFract="0.73187469"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81777"
                           xFract="0.25098571"
                           y3="1.92182"
                           yFract="0.26535224"
                           z3="3.76553"
                           zFract="0.51991957"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00065"
                           xFract="0.00008975"
                           y3="3.42944"
                           yFract="0.47351448"
                           z3="0.11318"
                           zFract="0.01562715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23473"
                           xFract="0.99892386"
                           y3="5.3561"
                           yFract="0.739535"
                           z3="1.65919"
                           zFract="0.22909002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90851"
                           xFract="0.26351449"
                           y3="3.66682"
                           yFract="0.50629035"
                           z3="1.71427"
                           zFract="0.23669511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.92161"
                           xFract="0.26532325"
                           y3="5.40161"
                           yFract="0.74581872"
                           z3="7.15886"
                           zFract="0.98844823"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.11879"
                           xFract="0.98291562"
                           y3="3.53469"
                           yFract="0.48804671"
                           z3="3.63957"
                           zFract="0.50252785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13243"
                           xFract="0.98479895"
                           y3="5.4197"
                           yFract="0.74831647"
                           z3="5.54632"
                           zFract="0.76579933"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.56465"
                           xFract="0.21603656"
                           y3="3.50004"
                           yFract="0.48326246"
                           z3="5.57373"
                           zFract="0.76958392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64441"
                           xFract="0.2270493"
                           y3="5.34524"
                           yFract="0.73803552"
                           z3="3.6520"
                           zFract="0.5042441"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54644"
                           xFract="0.48966907"
                           y3="0.08708"
                           yFract="0.01202343"
                           z3="0.02107"
                           zFract="0.00290921"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56756"
                           xFract="0.49258518"
                           y3="1.7466"
                           yFract="0.24115902"
                           z3="1.85712"
                           zFract="0.25641889"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51942"
                           xFract="0.76208515"
                           y3="7.18385"
                           yFract="0.99189868"
                           z3="1.83432"
                           zFract="0.25327082"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46301"
                           xFract="0.75429643"
                           y3="1.81716"
                           yFract="0.25090148"
                           z3="0.0950"
                           zFract="0.01311697"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61756"
                           xFract="0.49948885"
                           y3="0.1595"
                           yFract="0.02202271"
                           z3="3.54404"
                           zFract="0.48933769"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55808"
                           xFract="0.49127625"
                           y3="1.89488"
                           yFract="0.26163255"
                           z3="5.45225"
                           zFract="0.75281076"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39396"
                           xFract="0.74476246"
                           y3="0.02276"
                           yFract="0.00314255"
                           z3="5.61603"
                           zFract="0.77542442"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43544"
                           xFract="0.75048975"
                           y3="1.90455"
                           yFract="0.26296772"
                           z3="3.45195"
                           zFract="0.47662251"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58312"
                           xFract="0.4947336"
                           y3="3.58581"
                           yFract="0.49510502"
                           z3="7.22145"
                           zFract="0.99709024"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.77454"
                           xFract="0.52116362"
                           y3="5.48312"
                           yFract="0.75707309"
                           z3="1.91042"
                           zFract="0.26377821"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4569"
                           xFract="0.7534528"
                           y3="3.58579"
                           yFract="0.49510226"
                           z3="1.74322"
                           zFract="0.24069233"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31689"
                           xFract="0.73412114"
                           y3="5.41007"
                           yFract="0.74698682"
                           z3="0.00618"
                           zFract="0.00085329"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.82152"
                           xFract="0.52765031"
                           y3="3.74962"
                           yFract="0.51772283"
                           z3="3.64523"
                           zFract="0.50330934"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70582"
                           xFract="0.51167521"
                           y3="5.6892"
                           yFract="0.78552726"
                           z3="5.18323"
                           zFract="0.71566625"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.56753"
                           xFract="0.76872786"
                           y3="3.6316"
                           yFract="0.5014274"
                           z3="5.41122"
                           zFract="0.74714561"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.70192"
                           xFract="0.78728355"
                           y3="5.37683"
                           yFract="0.74239726"
                           z3="3.59834"
                           zFract="0.49683508"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s1;s2s3s5;s2;;s2s9;s1s7;s6;s13;s4s8s12;s7s11s15;s3;s3s8s11s17;s10;s17s18;s3s8s18;s4s8s15s21;s6s22;s6s13s18s21;s4s12s15s22;s11s19;s10s13s18s20s24s26;s10s19s26s27;s22s24s26s27;s7s12s16s29;s6s13s14s22s24s25s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.120">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03397"
                           xFract="0.00469035"
                           y3="7.17123"
                           yFract="0.99015619"
                           z3="7.1088"
                           zFract="0.98153627"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07964"
                           xFract="0.01099617"
                           y3="1.97505"
                           yFract="0.27270189"
                           z3="1.87611"
                           zFract="0.25904091"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70023"
                           xFract="0.23475656"
                           y3="0.0153"
                           yFract="0.00211252"
                           z3="1.91041"
                           zFract="0.26377683"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79883"
                           xFract="0.2483706"
                           y3="1.68752"
                           yFract="0.23300164"
                           z3="7.13183"
                           zFract="0.9847161"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02925"
                           xFract="0.00403865"
                           y3="0.06435"
                           yFract="0.00888502"
                           z3="3.64145"
                           zFract="0.50278743"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.09197"
                           xFract="0.9792125"
                           y3="1.60289"
                           yFract="0.22131649"
                           z3="5.50413"
                           zFract="0.75997401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77851"
                           xFract="0.24556494"
                           y3="7.19844"
                           yFract="0.99391317"
                           z3="5.30773"
                           zFract="0.73285639"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83191"
                           xFract="0.25293806"
                           y3="1.92808"
                           yFract="0.26621658"
                           z3="3.76013"
                           zFract="0.51917398"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00467"
                           xFract="0.0006448"
                           y3="3.43196"
                           yFract="0.47386243"
                           z3="0.10597"
                           zFract="0.01463164"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23576"
                           xFract="0.99906607"
                           y3="5.36294"
                           yFract="0.74047942"
                           z3="1.66391"
                           zFract="0.22974173"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91427"
                           xFract="0.26430979"
                           y3="3.67898"
                           yFract="0.50796932"
                           z3="1.71713"
                           zFract="0.23709"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.9267"
                           xFract="0.26602604"
                           y3="5.39485"
                           yFract="0.74488535"
                           z3="7.15775"
                           zFract="0.98829496"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.12727"
                           xFract="0.98408649"
                           y3="3.53841"
                           yFract="0.48856034"
                           z3="3.64489"
                           zFract="0.5032624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13886"
                           xFract="0.98568676"
                           y3="5.41713"
                           yFract="0.74796162"
                           z3="5.54138"
                           zFract="0.76511724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.56353"
                           xFract="0.21588192"
                           y3="3.5048"
                           yFract="0.48391969"
                           z3="5.56965"
                           zFract="0.76902058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64649"
                           xFract="0.22733649"
                           y3="5.33658"
                           yFract="0.73683981"
                           z3="3.65471"
                           zFract="0.50461828"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54941"
                           xFract="0.49007915"
                           y3="0.07813"
                           yFract="0.01078768"
                           z3="0.02164"
                           zFract="0.00298791"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56526"
                           xFract="0.49226761"
                           y3="1.74973"
                           yFract="0.24159119"
                           z3="1.8539"
                           zFract="0.2559743"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53799"
                           xFract="0.76464917"
                           y3="7.17822"
                           yFract="0.99112133"
                           z3="1.83931"
                           zFract="0.25395981"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46394"
                           xFract="0.75442484"
                           y3="1.80451"
                           yFract="0.24915485"
                           z3="0.09495"
                           zFract="0.01311007"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60665"
                           xFract="0.49798247"
                           y3="0.16002"
                           yFract="0.02209451"
                           z3="3.54393"
                           zFract="0.48932251"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54988"
                           xFract="0.49014404"
                           y3="1.89955"
                           yFract="0.26227735"
                           z3="5.45267"
                           zFract="0.75286875"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40374"
                           xFract="0.74611282"
                           y3="0.01986"
                           yFract="0.00274214"
                           z3="5.6228"
                           zFract="0.77635918"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43363"
                           xFract="0.75023983"
                           y3="1.90983"
                           yFract="0.26369674"
                           z3="3.45478"
                           zFract="0.47701326"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56196"
                           xFract="0.49181197"
                           y3="3.58057"
                           yFract="0.49438152"
                           z3="7.21631"
                           zFract="0.99638054"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.75934"
                           xFract="0.5190649"
                           y3="5.48612"
                           yFract="0.75748731"
                           z3="1.90196"
                           zFract="0.26261011"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45624"
                           xFract="0.75336167"
                           y3="3.59587"
                           yFract="0.49649404"
                           z3="1.73534"
                           zFract="0.23960431"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31635"
                           xFract="0.73404658"
                           y3="5.42528"
                           yFract="0.74908692"
                           z3="0.00333"
                           zFract="0.00045978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.81507"
                           xFract="0.52675973"
                           y3="3.74153"
                           yFract="0.51660581"
                           z3="3.64345"
                           zFract="0.50306357"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70518"
                           xFract="0.51158684"
                           y3="5.68753"
                           yFract="0.78529667"
                           z3="5.18703"
                           zFract="0.71619093"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.55319"
                           xFract="0.76674789"
                           y3="3.6389"
                           yFract="0.50243534"
                           z3="5.41225"
                           zFract="0.74728782"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.7007"
                           xFract="0.7871151"
                           y3="5.37369"
                           yFract="0.74196371"
                           z3="3.60073"
                           zFract="0.49716508"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
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                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s1;s2s3s5;s2;;s2s9;s1s7;s6;s13;s4s8s12;s7s11s15;s3;s3s8s11s17;s10;s17s18;s3s8s18;s4s8s15s21;s6s22;s6s13s18s21;s4s12s15s22;s11s19;s10s13s18s20s24s26;s10s19s26s27;s8s18s22s24s26s27;s7s12s16s29;s6s13s14s22s24s25s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.121">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02734"
                           xFract="0.00377493"
                           y3="7.16699"
                           yFract="0.98957076"
                           z3="7.11956"
                           zFract="0.98302194"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07493"
                           xFract="0.01034584"
                           y3="1.96124"
                           yFract="0.2707951"
                           z3="1.88488"
                           zFract="0.26025181"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70557"
                           xFract="0.23549387"
                           y3="0.01075"
                           yFract="0.00148429"
                           z3="1.90641"
                           zFract="0.26322453"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80079"
                           xFract="0.24864122"
                           y3="1.69847"
                           yFract="0.23451355"
                           z3="7.13268"
                           zFract="0.98483346"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02877"
                           xFract="0.00397237"
                           y3="0.06549"
                           yFract="0.00904243"
                           z3="3.63546"
                           zFract="0.50196037"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.09546"
                           xFract="0.97969437"
                           y3="1.60254"
                           yFract="0.22126817"
                           z3="5.50187"
                           zFract="0.75966196"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78614"
                           xFract="0.24661844"
                           y3="7.19001"
                           yFract="0.99274921"
                           z3="5.31522"
                           zFract="0.73389056"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84555"
                           xFract="0.25482139"
                           y3="1.93428"
                           yFract="0.26707264"
                           z3="3.75377"
                           zFract="0.51829583"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00858"
                           xFract="0.00118467"
                           y3="3.43595"
                           yFract="0.47441334"
                           z3="0.09771"
                           zFract="0.01349115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23737"
                           xFract="0.99928837"
                           y3="5.3699"
                           yFract="0.74144041"
                           z3="1.66876"
                           zFract="0.23041139"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91981"
                           xFract="0.26507472"
                           y3="3.69082"
                           yFract="0.50960411"
                           z3="1.72092"
                           zFract="0.2376133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.93146"
                           xFract="0.26668327"
                           y3="5.38877"
                           yFract="0.74404586"
                           z3="7.15681"
                           zFract="0.98816518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13747"
                           xFract="0.98549484"
                           y3="3.54236"
                           yFract="0.48910573"
                           z3="3.65018"
                           zFract="0.50399281"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14618"
                           xFract="0.98669746"
                           y3="5.41443"
                           yFract="0.74758882"
                           z3="5.53621"
                           zFract="0.7644034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.56332"
                           xFract="0.21585293"
                           y3="3.51047"
                           yFract="0.48470257"
                           z3="5.56469"
                           zFract="0.76833573"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64913"
                           xFract="0.22770101"
                           y3="5.32787"
                           yFract="0.73563719"
                           z3="3.6572"
                           zFract="0.50496208"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55272"
                           xFract="0.49053617"
                           y3="0.06855"
                           yFract="0.00946493"
                           z3="0.02237"
                           zFract="0.0030887"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56289"
                           xFract="0.49194038"
                           y3="1.7538"
                           yFract="0.24215315"
                           z3="1.84986"
                           zFract="0.25541648"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55625"
                           xFract="0.7671704"
                           y3="7.17337"
                           yFract="0.99045167"
                           z3="1.8439"
                           zFract="0.25459356"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46408"
                           xFract="0.75444417"
                           y3="1.79168"
                           yFract="0.24738337"
                           z3="0.09481"
                           zFract="0.01309074"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59625"
                           xFract="0.49654651"
                           y3="0.15983"
                           yFract="0.02206827"
                           z3="3.54439"
                           zFract="0.48938602"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54298"
                           xFract="0.48919134"
                           y3="1.90384"
                           yFract="0.26286968"
                           z3="5.45274"
                           zFract="0.75287842"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41268"
                           xFract="0.7473472"
                           y3="0.01709"
                           yFract="0.00235967"
                           z3="5.62802"
                           zFract="0.77707992"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43145"
                           xFract="0.74993883"
                           y3="1.91361"
                           yFract="0.26421866"
                           z3="3.45882"
                           zFract="0.47757108"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54187"
                           xFract="0.48903808"
                           y3="3.57558"
                           yFract="0.49369253"
                           z3="7.21096"
                           zFract="0.99564185"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.74332"
                           xFract="0.51685296"
                           y3="5.48908"
                           yFract="0.757896"
                           z3="1.89349"
                           zFract="0.26144062"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45476"
                           xFract="0.75315732"
                           y3="3.60645"
                           yFract="0.49795486"
                           z3="1.72762"
                           zFract="0.23853839"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31584"
                           xFract="0.73397617"
                           y3="5.44003"
                           yFract="0.7511235"
                           z3="0.0004"
                           zFract="0.00005523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.80737"
                           xFract="0.52569657"
                           y3="3.73312"
                           yFract="0.51544462"
                           z3="3.64174"
                           zFract="0.50282747"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70411"
                           xFract="0.51143911"
                           y3="5.68421"
                           yFract="0.78483827"
                           z3="5.19166"
                           zFract="0.71683021"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53778"
                           xFract="0.76462018"
                           y3="3.64545"
                           yFract="0.50333972"
                           z3="5.41431"
                           zFract="0.74757226"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.69818"
                           xFract="0.78676715"
                           y3="5.37182"
                           yFract="0.74170552"
                           z3="3.60298"
                           zFract="0.49747574"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s1;s2s3s5;s2;;s2s8s9;s1s7;s6;s13;s4s8s12;s7s11s15;s3;s3s8s11s17;s10;s17s18;s3s8s18;s4s8s15s21;s6s22;s6s13s18s21;s4s12s15s22;s11s19;s10s13s18s20s24s26;s10s19s26s27;s8s16s18s22s24s26s27;s7s12s16s29;s6s13s14s22s24s25s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.122">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02131"
                           xFract="0.00294234"
                           y3="7.16277"
                           yFract="0.98898809"
                           z3="7.13217"
                           zFract="0.98476305"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07074"
                           xFract="0.00976731"
                           y3="1.94598"
                           yFract="0.2686881"
                           z3="1.89336"
                           zFract="0.26142268"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71119"
                           xFract="0.23626984"
                           y3="0.00602"
                           yFract="0.0008312"
                           z3="1.90176"
                           zFract="0.26258249"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80232"
                           xFract="0.24885247"
                           y3="1.70931"
                           yFract="0.23601026"
                           z3="7.13469"
                           zFract="0.98511099"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02774"
                           xFract="0.00383016"
                           y3="0.06639"
                           yFract="0.00916669"
                           z3="3.6295"
                           zFract="0.50113745"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.09968"
                           xFract="0.98027704"
                           y3="1.60415"
                           yFract="0.22149046"
                           z3="5.49871"
                           zFract="0.75922565"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7939"
                           xFract="0.24768989"
                           y3="7.18189"
                           yFract="0.99162806"
                           z3="5.3230"
                           zFract="0.73496477"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85853"
                           xFract="0.25661358"
                           y3="1.94031"
                           yFract="0.26790522"
                           z3="3.74652"
                           zFract="0.5172948"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01225"
                           xFract="0.0016914"
                           y3="3.44122"
                           yFract="0.47514099"
                           z3="0.08869"
                           zFract="0.01224573"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23955"
                           xFract="0.99958937"
                           y3="5.37681"
                           yFract="0.7423945"
                           z3="1.67369"
                           zFract="0.23109209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92497"
                           xFract="0.26578718"
                           y3="3.70218"
                           yFract="0.51117262"
                           z3="1.72561"
                           zFract="0.23826086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.93578"
                           xFract="0.26727975"
                           y3="5.38349"
                           yFract="0.74331683"
                           z3="7.15604"
                           zFract="0.98805886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.14914"
                           xFract="0.98710615"
                           y3="3.54642"
                           yFract="0.48966631"
                           z3="3.65537"
                           zFract="0.50470941"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15427"
                           xFract="0.98781447"
                           y3="5.41164"
                           yFract="0.7472036"
                           z3="5.53092"
                           zFract="0.763673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.56405"
                           xFract="0.21595372"
                           y3="3.51694"
                           yFract="0.48559591"
                           z3="5.55887"
                           zFract="0.76753215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6523"
                           xFract="0.2281387"
                           y3="5.31929"
                           yFract="0.73445252"
                           z3="3.65947"
                           zFract="0.50527551"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55628"
                           xFract="0.49102771"
                           y3="0.05853"
                           yFract="0.00808144"
                           z3="0.02326"
                           zFract="0.00321159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56054"
                           xFract="0.49161591"
                           y3="1.75873"
                           yFract="0.24283385"
                           z3="1.84506"
                           zFract="0.25475373"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57389"
                           xFract="0.76960601"
                           y3="7.16932"
                           yFract="0.98989247"
                           z3="1.84811"
                           zFract="0.25517485"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46347"
                           xFract="0.75435994"
                           y3="1.77891"
                           yFract="0.24562017"
                           z3="0.09463"
                           zFract="0.01306589"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5865"
                           xFract="0.49520029"
                           y3="0.15894"
                           yFract="0.02194539"
                           z3="3.54535"
                           zFract="0.48951857"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53748"
                           xFract="0.48843193"
                           y3="1.90764"
                           yFract="0.26339436"
                           z3="5.45246"
                           zFract="0.75283976"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42065"
                           xFract="0.74844764"
                           y3="0.01446"
                           yFract="0.00199654"
                           z3="5.63153"
                           zFract="0.77756456"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42892"
                           xFract="0.74958951"
                           y3="1.91596"
                           yFract="0.26454313"
                           z3="3.46395"
                           zFract="0.4782794"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52317"
                           xFract="0.4864561"
                           y3="3.57087"
                           yFract="0.4930422"
                           z3="7.20549"
                           zFract="0.99488659"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72671"
                           xFract="0.51455957"
                           y3="5.49202"
                           yFract="0.75830194"
                           z3="1.88513"
                           zFract="0.26028633"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45255"
                           xFract="0.75285218"
                           y3="3.61734"
                           yFract="0.49945848"
                           z3="1.72011"
                           zFract="0.23750146"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31536"
                           xFract="0.73390989"
                           y3="5.45408"
                           yFract="0.75306343"
                           z3="7.23997"
                           zFract="0.99964736"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.79855"
                           xFract="0.52447876"
                           y3="3.72455"
                           yFract="0.51426133"
                           z3="3.64007"
                           zFract="0.50259688"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70269"
                           xFract="0.51124304"
                           y3="5.67933"
                           yFract="0.78416447"
                           z3="5.19702"
                           zFract="0.71757028"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52154"
                           xFract="0.76237787"
                           y3="3.65121"
                           yFract="0.50413502"
                           z3="5.41735"
                           zFract="0.747992"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.69436"
                           xFract="0.78623971"
                           y3="5.37116"
                           yFract="0.74161439"
                           z3="3.60506"
                           zFract="0.49776293"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s1;s2s3s5;s2;;s2s8s9;s1s7;s6;s13;s4s8s12;s7s11s15;s3;s3s8s11s17;s10;s17s18;s3s8s18;s4s8s15s21;s6s22;s6s13s18s21;s4s12s15s22;s11s19;s10s13s18s20s24s26;s14s25;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s13s14s22s24s25s28s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.123">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01603"
                           xFract="0.00221332"
                           y3="7.15868"
                           yFract="0.98842337"
                           z3="7.14634"
                           zFract="0.98671955"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06708"
                           xFract="0.00926196"
                           y3="1.92966"
                           yFract="0.26643474"
                           z3="1.90136"
                           zFract="0.26252726"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71706"
                           xFract="0.23708033"
                           y3="0.00116"
                           yFract="0.00016017"
                           z3="1.89652"
                           zFract="0.26185899"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80339"
                           xFract="0.24900021"
                           y3="1.71982"
                           yFract="0.23746142"
                           z3="7.13783"
                           zFract="0.98554454"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02631"
                           xFract="0.00363271"
                           y3="0.06704"
                           yFract="0.00925644"
                           z3="3.62375"
                           zFract="0.50034353"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.10462"
                           xFract="0.98095912"
                           y3="1.6076"
                           yFract="0.22196682"
                           z3="5.49475"
                           zFract="0.75867888"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80163"
                           xFract="0.2487572"
                           y3="7.1742"
                           yFract="0.99056627"
                           z3="5.33098"
                           zFract="0.7360666"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87065"
                           xFract="0.25828703"
                           y3="1.94611"
                           yFract="0.26870605"
                           z3="3.73847"
                           zFract="0.51618331"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01559"
                           xFract="0.00215256"
                           y3="3.44758"
                           yFract="0.47601913"
                           z3="0.07922"
                           zFract="0.01093818"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2423"
                           xFract="0.99996907"
                           y3="5.3835"
                           yFract="0.74331821"
                           z3="1.67866"
                           zFract="0.23177831"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92958"
                           xFract="0.26642369"
                           y3="3.71287"
                           yFract="0.51264863"
                           z3="1.73117"
                           zFract="0.23902855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.93956"
                           xFract="0.26780167"
                           y3="5.37909"
                           yFract="0.74270931"
                           z3="7.15544"
                           zFract="0.98797601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16194"
                           xFract="0.98887349"
                           y3="3.55049"
                           yFract="0.49022827"
                           z3="3.66037"
                           zFract="0.50539977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16299"
                           xFract="0.98901847"
                           y3="5.40884"
                           yFract="0.74681699"
                           z3="5.52558"
                           zFract="0.76293568"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.5657"
                           xFract="0.21618154"
                           y3="3.52409"
                           yFract="0.48658313"
                           z3="5.55222"
                           zFract="0.76661396"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65601"
                           xFract="0.22865095"
                           y3="5.31098"
                           yFract="0.73330513"
                           z3="3.6615"
                           zFract="0.5055558"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55999"
                           xFract="0.49153997"
                           y3="0.04829"
                           yFract="0.00666757"
                           z3="0.02427"
                           zFract="0.00335104"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55827"
                           xFract="0.49130248"
                           y3="1.7644"
                           yFract="0.24361673"
                           z3="1.83956"
                           zFract="0.25399433"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59061"
                           xFract="0.7719146"
                           y3="7.16609"
                           yFract="0.9894465"
                           z3="1.85192"
                           zFract="0.25570091"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46216"
                           xFract="0.75417907"
                           y3="1.76644"
                           yFract="0.2438984"
                           z3="0.09446"
                           zFract="0.01304241"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57753"
                           xFract="0.49396177"
                           y3="0.15737"
                           yFract="0.02172861"
                           z3="3.54678"
                           zFract="0.48971602"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53344"
                           xFract="0.48787412"
                           y3="1.91085"
                           yFract="0.26383758"
                           z3="5.45187"
                           zFract="0.75275829"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42757"
                           xFract="0.74940311"
                           y3="0.0120"
                           yFract="0.00165688"
                           z3="5.63325"
                           zFract="0.77780205"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42609"
                           xFract="0.74919876"
                           y3="1.91696"
                           yFract="0.26468121"
                           z3="3.47008"
                           zFract="0.47912579"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50614"
                           xFract="0.48410471"
                           y3="3.5665"
                           yFract="0.49243882"
                           z3="7.19996"
                           zFract="0.99412304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.7098"
                           xFract="0.51222474"
                           y3="5.49492"
                           yFract="0.75870235"
                           z3="1.87699"
                           zFract="0.25916241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44969"
                           xFract="0.75245729"
                           y3="3.62837"
                           yFract="0.50098143"
                           z3="1.71288"
                           zFract="0.23650319"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31491"
                           xFract="0.73384776"
                           y3="5.46722"
                           yFract="0.75487772"
                           z3="7.23708"
                           zFract="0.99924833"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.78875"
                           xFract="0.52312564"
                           y3="3.71599"
                           yFract="0.51307942"
                           z3="3.63842"
                           zFract="0.50236906"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.7010"
                           xFract="0.5110097"
                           y3="5.67296"
                           yFract="0.78328494"
                           z3="5.2030"
                           zFract="0.71839596"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5047"
                           xFract="0.76005271"
                           y3="3.65617"
                           yFract="0.50481987"
                           z3="5.42129"
                           zFract="0.74853601"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.68928"
                           xFract="0.7855383"
                           y3="5.37163"
                           yFract="0.74167928"
                           z3="3.60694"
                           zFract="0.49802251"/>
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                     <bond atomRefs2="a1 a7" order="S"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
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                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s1;s2s3s5;s2;;s2s8s9;s1s7;s6;s13;s4s8s12;s7s11s15;s3;s3s8s11s17;s10;s17s18;s3s8s18;s4s8s15s21;s6s22;s6s13s18s21;s4s12s15s22;s11s19;s10s13s18s20s24s26;s14s25;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s13s14s22s24s25s28s29;s10s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.124">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01162"
                           xFract="0.00160441"
                           y3="7.15483"
                           yFract="0.98789179"
                           z3="7.16174"
                           zFract="0.98884588"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06396"
                           xFract="0.00883118"
                           y3="1.9127"
                           yFract="0.26409302"
                           z3="1.90868"
                           zFract="0.26353796"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7231"
                           xFract="0.2379143"
                           y3="7.23876"
                           yFract="0.99948029"
                           z3="1.89076"
                           zFract="0.26106368"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80396"
                           xFract="0.24907891"
                           y3="1.72982"
                           yFract="0.23884215"
                           z3="7.14203"
                           zFract="0.98612445"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02464"
                           xFract="0.00340213"
                           y3="0.0674"
                           yFract="0.00930615"
                           z3="3.61839"
                           zFract="0.49960345"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11022"
                           xFract="0.98173234"
                           y3="1.61271"
                           yFract="0.22267237"
                           z3="5.49012"
                           zFract="0.7580396"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80914"
                           xFract="0.24979413"
                           y3="7.16708"
                           yFract="0.98958319"
                           z3="5.33906"
                           zFract="0.73718223"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88178"
                           xFract="0.25982379"
                           y3="1.95158"
                           yFract="0.26946131"
                           z3="3.72973"
                           zFract="0.51497655"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0185"
                           xFract="0.00255436"
                           y3="3.45485"
                           yFract="0.47702293"
                           z3="0.06956"
                           zFract="0.00960439"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00307"
                           xFract="0.00042389"
                           y3="5.3898"
                           yFract="0.74418808"
                           z3="1.68362"
                           zFract="0.23246316"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93351"
                           xFract="0.26696632"
                           y3="3.72276"
                           yFract="0.51401418"
                           z3="1.73752"
                           zFract="0.23990531"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94269"
                           xFract="0.26823384"
                           y3="5.37564"
                           yFract="0.74223296"
                           z3="7.15502"
                           zFract="0.98791802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17554"
                           xFract="0.99075129"
                           y3="3.55449"
                           yFract="0.49078056"
                           z3="3.6651"
                           zFract="0.50605286"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17217"
                           xFract="0.99028598"
                           y3="5.40609"
                           yFract="0.74643729"
                           z3="5.52029"
                           zFract="0.76220528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.56829"
                           xFract="0.21653915"
                           y3="3.53177"
                           yFract="0.48764353"
                           z3="5.54481"
                           zFract="0.76559084"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66023"
                           xFract="0.22923362"
                           y3="5.30313"
                           yFract="0.73222125"
                           z3="3.66329"
                           zFract="0.50580295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56375"
                           xFract="0.49205912"
                           y3="0.03802"
                           yFract="0.00524955"
                           z3="0.0254"
                           zFract="0.00350706"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55616"
                           xFract="0.49101114"
                           y3="1.77065"
                           yFract="0.24447969"
                           z3="1.83348"
                           zFract="0.25315484"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.60609"
                           xFract="0.77405197"
                           y3="7.16371"
                           yFract="0.98911788"
                           z3="1.85536"
                           zFract="0.25617589"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46025"
                           xFract="0.75391535"
                           y3="1.75449"
                           yFract="0.24224842"
                           z3="0.09433"
                           zFract="0.01302446"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56945"
                           xFract="0.49284614"
                           y3="0.15515"
                           yFract="0.02142209"
                           z3="3.54861"
                           zFract="0.48996869"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53088"
                           xFract="0.48752065"
                           y3="1.91337"
                           yFract="0.26418552"
                           z3="5.45099"
                           zFract="0.75263679"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4334"
                           xFract="0.75020808"
                           y3="0.00972"
                           yFract="0.00134207"
                           z3="5.63311"
                           zFract="0.77778272"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42301"
                           xFract="0.74877349"
                           y3="1.91672"
                           yFract="0.26464807"
                           z3="3.47706"
                           zFract="0.48008954"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49102"
                           xFract="0.48201704"
                           y3="3.56253"
                           yFract="0.49189067"
                           z3="7.19444"
                           zFract="0.99336088"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69286"
                           xFract="0.50988578"
                           y3="5.49779"
                           yFract="0.75909862"
                           z3="1.86919"
                           zFract="0.25808544"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44627"
                           xFract="0.75198508"
                           y3="3.63934"
                           yFract="0.50249609"
                           z3="1.70599"
                           zFract="0.23555186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3145"
                           xFract="0.73379115"
                           y3="5.47925"
                           yFract="0.75653874"
                           z3="7.23433"
                           zFract="0.99886863"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.77814"
                           xFract="0.52166068"
                           y3="3.7076"
                           yFract="0.51192098"
                           z3="3.63675"
                           zFract="0.50213848"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69912"
                           xFract="0.51075012"
                           y3="5.66521"
                           yFract="0.78221487"
                           z3="5.20951"
                           zFract="0.71929482"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48753"
                           xFract="0.75768199"
                           y3="3.66031"
                           yFract="0.50539149"
                           z3="5.42602"
                           zFract="0.74918909"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.68301"
                           xFract="0.78467258"
                           y3="5.37312"
                           yFract="0.74188501"
                           z3="3.60862"
                           zFract="0.49825448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s1;s2s5;s2;s3s9;s2s8s9s10;s1s7;s6;s13;s4s8s12;s3s7s10s11s15;;s8s11s17;;s17s18;s8s18;s4s8s15s21;s6;s6s13s18s21;s4s12s15s22;s3s11s19;s13s18s20s24s26;s14s25;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s13s14s22s24s25s28s29;s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.125">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00815"
                           xFract="0.0011253"
                           y3="7.15133"
                           yFract="0.98740853"
                           z3="7.1780"
                           zFract="0.99109095"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06137"
                           xFract="0.00847357"
                           y3="1.8955"
                           yFract="0.26171815"
                           z3="1.91519"
                           zFract="0.26443682"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72925"
                           xFract="0.23876345"
                           y3="7.23383"
                           yFract="0.99879959"
                           z3="1.88457"
                           zFract="0.26020901"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80401"
                           xFract="0.24908582"
                           y3="1.73913"
                           yFract="0.24012761"
                           z3="7.14718"
                           zFract="0.98683553"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02287"
                           xFract="0.00315774"
                           y3="0.06747"
                           yFract="0.00931581"
                           z3="3.61356"
                           zFract="0.49893656"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11642"
                           xFract="0.98258839"
                           y3="1.6193"
                           yFract="0.22358228"
                           z3="5.48494"
                           zFract="0.75732438"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81628"
                           xFract="0.25077998"
                           y3="7.16065"
                           yFract="0.98869538"
                           z3="5.34715"
                           zFract="0.73829924"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89179"
                           xFract="0.2612059"
                           y3="1.95664"
                           yFract="0.27015996"
                           z3="3.72043"
                           zFract="0.51369246"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02091"
                           xFract="0.00288712"
                           y3="3.46283"
                           yFract="0.47812475"
                           z3="0.05997"
                           zFract="0.00828026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00688"
                           xFract="0.00094995"
                           y3="5.39557"
                           yFract="0.74498476"
                           z3="1.68856"
                           zFract="0.23314524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93664"
                           xFract="0.26739849"
                           y3="3.73171"
                           yFract="0.51524993"
                           z3="1.74455"
                           zFract="0.24087597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94511"
                           xFract="0.26856797"
                           y3="5.37319"
                           yFract="0.74189468"
                           z3="7.15476"
                           zFract="0.98788213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18956"
                           xFract="0.99268708"
                           y3="3.5583"
                           yFract="0.49130662"
                           z3="3.66949"
                           zFract="0.506659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18163"
                           xFract="0.99159216"
                           y3="5.40347"
                           yFract="0.74607554"
                           z3="5.51512"
                           zFract="0.76149144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.5718"
                           xFract="0.21702379"
                           y3="3.53983"
                           yFract="0.48875641"
                           z3="5.53673"
                           zFract="0.7644752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66495"
                           xFract="0.22988533"
                           y3="5.29588"
                           yFract="0.73122022"
                           z3="3.66485"
                           zFract="0.50601834"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56748"
                           xFract="0.49257414"
                           y3="0.02794"
                           yFract="0.00385777"
                           z3="0.02662"
                           zFract="0.00367551"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55428"
                           xFract="0.49075157"
                           y3="1.77735"
                           yFract="0.24540478"
                           z3="1.8269"
                           zFract="0.25224632"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62008"
                           xFract="0.77598362"
                           y3="7.16215"
                           yFract="0.98890249"
                           z3="1.85843"
                           zFract="0.25659977"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45782"
                           xFract="0.75357983"
                           y3="1.74324"
                           yFract="0.24069509"
                           z3="0.09426"
                           zFract="0.0130148"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56234"
                           xFract="0.49186444"
                           y3="0.15231"
                           yFract="0.02102996"
                           z3="3.55077"
                           zFract="0.49026693"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52976"
                           xFract="0.48736601"
                           y3="1.91514"
                           yFract="0.26442991"
                           z3="5.44987"
                           zFract="0.75248215"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43816"
                           xFract="0.75086531"
                           y3="0.00767"
                           yFract="0.00105902"
                           z3="5.63109"
                           zFract="0.77750381"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41975"
                           xFract="0.74832337"
                           y3="1.91538"
                           yFract="0.26446305"
                           z3="3.48477"
                           zFract="0.48115408"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47798"
                           xFract="0.48021657"
                           y3="3.55898"
                           yFract="0.49140051"
                           z3="7.18902"
                           zFract="0.99261252"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67614"
                           xFract="0.50757719"
                           y3="5.50062"
                           yFract="0.75948937"
                           z3="1.86182"
                           zFract="0.25706784"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44239"
                           xFract="0.75144936"
                           y3="3.65009"
                           yFract="0.50398038"
                           z3="1.6995"
                           zFract="0.23465576"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31416"
                           xFract="0.7337442"
                           y3="5.49001"
                           yFract="0.75802441"
                           z3="7.23179"
                           zFract="0.99851792"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.76691"
                           xFract="0.52011012"
                           y3="3.6995"
                           yFract="0.51080259"
                           z3="3.63504"
                           zFract="0.50190238"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69711"
                           xFract="0.51047259"
                           y3="5.65621"
                           yFract="0.78097221"
                           z3="5.21643"
                           zFract="0.72025029"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47026"
                           xFract="0.75529746"
                           y3="3.66367"
                           yFract="0.50585542"
                           z3="5.43144"
                           zFract="0.74993745"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.67564"
                           xFract="0.78365498"
                           y3="5.37549"
                           yFract="0.74221225"
                           z3="3.6101"
                           zFract="0.49845882"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s1;s2s5;s2;s3s9;s2s8s9s10;s1s7;s6;s13;s4s8s12;s3s7s10s11s15;;s8s11s17;;s17s18;s8s18;s4s8s15s21;s6;s6s13s18s21;s4s12s15s22;s3s11s19;s13s18s20s24s26;s14s25;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s13s14s22s24s25s28s29s30;s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.126">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00566"
                           xFract="0.0007815"
                           y3="7.14827"
                           yFract="0.98698603"
                           z3="7.19475"
                           zFract="0.99340368"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05926"
                           xFract="0.00818223"
                           y3="1.87842"
                           yFract="0.25935986"
                           z3="1.92077"
                           zFract="0.26520727"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73545"
                           xFract="0.2396195"
                           y3="7.22897"
                           yFract="0.99812855"
                           z3="1.87804"
                           zFract="0.25930739"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80355"
                           xFract="0.2490223"
                           y3="1.74763"
                           yFract="0.24130124"
                           z3="7.15317"
                           zFract="0.98766259"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02115"
                           xFract="0.00292025"
                           y3="0.06721"
                           yFract="0.00927991"
                           z3="3.60943"
                           zFract="0.49836632"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12312"
                           xFract="0.98351348"
                           y3="1.62715"
                           yFract="0.22466615"
                           z3="5.47937"
                           zFract="0.75655531"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82291"
                           xFract="0.2516954"
                           y3="7.15501"
                           yFract="0.98791664"
                           z3="5.35518"
                           zFract="0.73940797"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90059"
                           xFract="0.26242095"
                           y3="1.96121"
                           yFract="0.27079096"
                           z3="3.71068"
                           zFract="0.51234625"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02276"
                           xFract="0.00314255"
                           y3="3.47133"
                           yFract="0.47929838"
                           z3="0.05067"
                           zFract="0.00699618"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01116"
                           xFract="0.0015409"
                           y3="5.40066"
                           yFract="0.74568755"
                           z3="1.69346"
                           zFract="0.2338218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9389"
                           xFract="0.26771054"
                           y3="3.73961"
                           yFract="0.51634071"
                           z3="1.75214"
                           zFract="0.24192395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94676"
                           xFract="0.2687958"
                           y3="5.37174"
                           yFract="0.74169447"
                           z3="7.15467"
                           zFract="0.9878697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20365"
                           xFract="0.99463253"
                           y3="3.56186"
                           yFract="0.49179816"
                           z3="3.67345"
                           zFract="0.50720578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19118"
                           xFract="0.99291076"
                           y3="5.40104"
                           yFract="0.74574002"
                           z3="5.51015"
                           zFract="0.76080521"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.57622"
                           xFract="0.21763407"
                           y3="3.54812"
                           yFract="0.48990103"
                           z3="5.52811"
                           zFract="0.76328501"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67015"
                           xFract="0.23060331"
                           y3="5.2894"
                           yFract="0.73032551"
                           z3="3.66616"
                           zFract="0.50619922"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5711"
                           xFract="0.49307396"
                           y3="0.01822"
                           yFract="0.0025157"
                           z3="0.0279"
                           zFract="0.00385225"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55267"
                           xFract="0.49052927"
                           y3="1.78436"
                           yFract="0.24637267"
                           z3="1.81993"
                           zFract="0.25128394"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.63233"
                           xFract="0.77767502"
                           y3="7.1614"
                           yFract="0.98879893"
                           z3="1.86113"
                           zFract="0.25697257"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45496"
                           xFract="0.75318494"
                           y3="1.73285"
                           yFract="0.23926051"
                           z3="0.09428"
                           zFract="0.01301756"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55625"
                           xFract="0.49102357"
                           y3="0.14892"
                           yFract="0.02056189"
                           z3="3.55321"
                           zFract="0.49060383"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53002"
                           xFract="0.48740191"
                           y3="1.91611"
                           yFract="0.26456385"
                           z3="5.44853"
                           zFract="0.75229713"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4419"
                           xFract="0.7513817"
                           y3="0.00587"
                           yFract="0.00081049"
                           z3="5.62723"
                           zFract="0.77697085"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41636"
                           xFract="0.74785531"
                           y3="1.91307"
                           yFract="0.2641441"
                           z3="3.49308"
                           zFract="0.48230147"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.46713"
                           xFract="0.47871847"
                           y3="3.55589"
                           yFract="0.49097386"
                           z3="7.18374"
                           zFract="0.99188349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65989"
                           xFract="0.5053335"
                           y3="5.5034"
                           yFract="0.75987322"
                           z3="1.85496"
                           zFract="0.25612066"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43816"
                           xFract="0.75086531"
                           y3="3.66046"
                           yFract="0.5054122"
                           z3="1.69347"
                           zFract="0.23382318"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3139"
                           xFract="0.7337083"
                           y3="5.49938"
                           yFract="0.75931816"
                           z3="7.22951"
                           zFract="0.99820311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75524"
                           xFract="0.5184988"
                           y3="3.69183"
                           yFract="0.50974356"
                           z3="3.63328"
                           zFract="0.50165937"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69503"
                           xFract="0.5101854"
                           y3="5.64609"
                           yFract="0.77957491"
                           z3="5.22366"
                           zFract="0.72124856"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45315"
                           xFract="0.75293503"
                           y3="3.66628"
                           yFract="0.50621579"
                           z3="5.43742"
                           zFract="0.75076313"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.66727"
                           xFract="0.78249931"
                           y3="5.3786"
                           yFract="0.74264165"
                           z3="3.61139"
                           zFract="0.49863694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s1;s2s5;s2;s3s9;s2s8s9s10;s1s7;s6;s13;s4s8s12;s3s7s10s11s15;;s8s11s17;;s17s18;s8s18;s4s8s15s21;s6;s6s13s18s21;s4s12s15s22;s3s11s19;s13s18s20s24s26;s14s25;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s13s14s22s24s25s28s29s30;s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.127">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00416"
                           xFract="0.00057439"
                           y3="7.14573"
                           yFract="0.98663532"
                           z3="7.21161"
                           zFract="0.9957316"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05761"
                           xFract="0.00795441"
                           y3="1.86178"
                           yFract="0.25706232"
                           z3="1.92534"
                           zFract="0.26583826"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74166"
                           xFract="0.24047694"
                           y3="7.22423"
                           yFract="0.99747409"
                           z3="1.87127"
                           zFract="0.25837263"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80257"
                           xFract="0.24888699"
                           y3="1.75525"
                           yFract="0.24235336"
                           z3="7.15988"
                           zFract="0.98858906"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01959"
                           xFract="0.00270486"
                           y3="0.06661"
                           yFract="0.00919707"
                           z3="3.6061"
                           zFract="0.49790653"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13025"
                           xFract="0.98449795"
                           y3="1.63602"
                           yFract="0.22589086"
                           z3="5.47354"
                           zFract="0.75575034"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82893"
                           xFract="0.25252661"
                           y3="7.15024"
                           yFract="0.98725803"
                           z3="5.36306"
                           zFract="0.74049599"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90814"
                           xFract="0.2634634"
                           y3="1.96523"
                           yFract="0.27134601"
                           z3="3.7006"
                           zFract="0.51095447"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02402"
                           xFract="0.00331652"
                           y3="3.48021"
                           yFract="0.48052447"
                           z3="0.04182"
                           zFract="0.00577423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01584"
                           xFract="0.00218708"
                           y3="5.40497"
                           yFract="0.74628265"
                           z3="1.69832"
                           zFract="0.23449284"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94023"
                           xFract="0.26789418"
                           y3="3.74637"
                           yFract="0.51727409"
                           z3="1.76013"
                           zFract="0.24302715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.9476"
                           xFract="0.26891178"
                           y3="5.37127"
                           yFract="0.74162958"
                           z3="7.15476"
                           zFract="0.98788213"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21746"
                           xFract="0.99653933"
                           y3="3.56512"
                           yFract="0.49224828"
                           z3="3.6769"
                           zFract="0.50768213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20066"
                           xFract="0.99421969"
                           y3="5.39888"
                           yFract="0.74544178"
                           z3="5.50543"
                           zFract="0.7601535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.58154"
                           xFract="0.21836862"
                           y3="3.55647"
                           yFract="0.49105395"
                           z3="5.51905"
                           zFract="0.76203406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67579"
                           xFract="0.23138204"
                           y3="5.28383"
                           yFract="0.72955644"
                           z3="3.66725"
                           zFract="0.50634972"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57456"
                           xFract="0.4935517"
                           y3="0.00903"
                           yFract="0.0012468"
                           z3="0.0292"
                           zFract="0.00403174"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5514"
                           xFract="0.49035392"
                           y3="1.79154"
                           yFract="0.24736404"
                           z3="1.81271"
                           zFract="0.25028705"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.64266"
                           xFract="0.77910132"
                           y3="7.16141"
                           yFract="0.98880031"
                           z3="1.86347"
                           zFract="0.25729566"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45178"
                           xFract="0.75274587"
                           y3="1.72344"
                           yFract="0.23796124"
                           z3="0.09438"
                           zFract="0.01303137"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55122"
                           xFract="0.49032906"
                           y3="0.14501"
                           yFract="0.02002203"
                           z3="3.55586"
                           zFract="0.49096972"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53157"
                           xFract="0.48761592"
                           y3="1.91623"
                           yFract="0.26458041"
                           z3="5.44702"
                           zFract="0.75208864"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4447"
                           xFract="0.75176831"
                           y3="0.00435"
                           yFract="0.00060062"
                           z3="5.62159"
                           zFract="0.77619211"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4129"
                           xFract="0.74737757"
                           y3="1.90996"
                           yFract="0.26371469"
                           z3="3.50185"
                           zFract="0.48351238"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45851"
                           xFract="0.47752828"
                           y3="3.5533"
                           yFract="0.49061625"
                           z3="7.1787"
                           zFract="0.9911876"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64433"
                           xFract="0.50318508"
                           y3="5.50612"
                           yFract="0.76024878"
                           z3="1.84867"
                           zFract="0.25525217"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43366"
                           xFract="0.75024398"
                           y3="3.67033"
                           yFract="0.50677499"
                           z3="1.68795"
                           zFract="0.23306102"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31378"
                           xFract="0.73369174"
                           y3="5.5073"
                           yFract="0.7604117"
                           z3="7.22755"
                           zFract="0.99793249"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74334"
                           xFract="0.51685573"
                           y3="3.68468"
                           yFract="0.50875634"
                           z3="3.63145"
                           zFract="0.50140669"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69294"
                           xFract="0.50989683"
                           y3="5.63499"
                           yFract="0.7780423"
                           z3="5.23111"
                           zFract="0.72227721"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43642"
                           xFract="0.75062506"
                           y3="3.66819"
                           yFract="0.50647951"
                           z3="5.44382"
                           zFract="0.7516468"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.65805"
                           xFract="0.78122627"
                           y3="5.38229"
                           yFract="0.74315114"
                           z3="3.6125"
                           zFract="0.4987902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s1;s2s5;s2;s3s9;s2s8s9s10;s1s7;s6;s13;s4s8s12;s3s7s10s11s15;;s8s11s17;;s17s18;s8s18;s4s8s15s21;s6;s6s13s18s21;s4s12s15s22;s3s11s16s19;s13s18s20s24s26;s14;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s13s14s22s24s25s28s29s30;s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.128">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00361"
                           xFract="0.00049845"
                           y3="7.14376"
                           yFract="0.98636332"
                           z3="7.22825"
                           zFract="0.99802914"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05637"
                           xFract="0.0077832"
                           y3="1.84586"
                           yFract="0.25486419"
                           z3="1.92886"
                           zFract="0.26632428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74783"
                           xFract="0.24132885"
                           y3="7.21967"
                           yFract="0.99684447"
                           z3="1.86436"
                           zFract="0.25741855"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8011"
                           xFract="0.24868402"
                           y3="1.76192"
                           yFract="0.24327431"
                           z3="7.16715"
                           zFract="0.98959285"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01831"
                           xFract="0.00252812"
                           y3="0.06564"
                           yFract="0.00906314"
                           z3="3.60367"
                           zFract="0.49757101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13769"
                           xFract="0.98552521"
                           y3="1.64571"
                           yFract="0.22722879"
                           z3="5.46758"
                           zFract="0.75492743"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83428"
                           xFract="0.2532653"
                           y3="7.14637"
                           yFract="0.98672369"
                           z3="5.37074"
                           zFract="0.7415564"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9144"
                           xFract="0.26432774"
                           y3="1.96862"
                           yFract="0.27181408"
                           z3="3.69033"
                           zFract="0.50953645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02468"
                           xFract="0.00340765"
                           y3="3.48932"
                           yFract="0.48178232"
                           z3="0.03355"
                           zFract="0.00463236"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02087"
                           xFract="0.00288159"
                           y3="5.40843"
                           yFract="0.74676038"
                           z3="1.70316"
                           zFract="0.23516111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9406"
                           xFract="0.26794526"
                           y3="3.75194"
                           yFract="0.51804316"
                           z3="1.76839"
                           zFract="0.24416764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94762"
                           xFract="0.26891454"
                           y3="5.37172"
                           yFract="0.74169171"
                           z3="7.15501"
                           zFract="0.98791664"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2307"
                           xFract="0.99836742"
                           y3="3.56803"
                           yFract="0.49265008"
                           z3="3.67979"
                           zFract="0.50808116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20989"
                           xFract="0.99549411"
                           y3="5.39703"
                           yFract="0.74518635"
                           z3="5.50101"
                           zFract="0.75954322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.58776"
                           xFract="0.21922744"
                           y3="3.56476"
                           yFract="0.49219858"
                           z3="5.50972"
                           zFract="0.76074584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68186"
                           xFract="0.23222015"
                           y3="5.27929"
                           yFract="0.72892958"
                           z3="3.66811"
                           zFract="0.50646846"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5778"
                           xFract="0.49399905"
                           y3="0.00051"
                           yFract="0.00007042"
                           z3="0.0305"
                           zFract="0.00421124"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55049"
                           xFract="0.49022827"
                           y3="1.79877"
                           yFract="0.24836231"
                           z3="1.80532"
                           zFract="0.24926669"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.65094"
                           xFract="0.78024457"
                           y3="7.16213"
                           yFract="0.98889973"
                           z3="1.86548"
                           zFract="0.25757319"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44837"
                           xFract="0.75227504"
                           y3="1.71509"
                           yFract="0.23680833"
                           z3="0.09454"
                           zFract="0.01305346"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54722"
                           xFract="0.48977677"
                           y3="0.14064"
                           yFract="0.01941864"
                           z3="3.55866"
                           zFract="0.49135633"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53428"
                           xFract="0.4879901"
                           y3="1.91549"
                           yFract="0.26447824"
                           z3="5.44538"
                           zFract="0.7518622"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44667"
                           xFract="0.75204031"
                           y3="0.00313"
                           yFract="0.00043217"
                           z3="5.61428"
                           zFract="0.7751828"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40944"
                           xFract="0.74689984"
                           y3="1.90617"
                           yFract="0.2631914"
                           z3="3.51095"
                           zFract="0.48476885"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45211"
                           xFract="0.47664461"
                           y3="3.55123"
                           yFract="0.49033044"
                           z3="7.17394"
                           zFract="0.99053037"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62963"
                           xFract="0.5011554"
                           y3="5.50877"
                           yFract="0.76061467"
                           z3="1.84301"
                           zFract="0.25447068"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42898"
                           xFract="0.74959779"
                           y3="3.67959"
                           yFract="0.50805355"
                           z3="1.68297"
                           zFract="0.23237341"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31381"
                           xFract="0.73369588"
                           y3="5.51372"
                           yFract="0.76129813"
                           z3="7.22593"
                           zFract="0.99770881"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.73139"
                           xFract="0.51520575"
                           y3="3.67813"
                           yFract="0.50785196"
                           z3="3.62956"
                           zFract="0.50114573"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69084"
                           xFract="0.50960687"
                           y3="5.62306"
                           yFract="0.77639508"
                           z3="5.2387"
                           zFract="0.72332518"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42024"
                           xFract="0.74839103"
                           y3="3.66946"
                           yFract="0.50665486"
                           z3="5.45053"
                           zFract="0.75257327"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.64808"
                           xFract="0.77984968"
                           y3="5.38643"
                           yFract="0.74372277"
                           z3="3.61347"
                           zFract="0.49892413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s1;s2s5;s2;s3s9;s2s8s9s10;s1s7;s6;s13;s4s8s12;s3s7s10s11s15;;s8s11s17;;s17s18;s8s18;s4s8s15s21;s6;s6s13s18s21;s4s12s15s22;s3s11s16s19;s18s20s24s26;s14;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s13s14s22s24s25s28s29s30;s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.129">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00398"
                           xFract="0.00054953"
                           y3="7.14242"
                           yFract="0.9861783"
                           z3="0.00185"
                           zFract="0.00025544"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0555"
                           xFract="0.00766307"
                           y3="1.83087"
                           yFract="0.25279447"
                           z3="1.93132"
                           zFract="0.26666394"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75392"
                           xFract="0.24216972"
                           y3="7.21534"
                           yFract="0.99624661"
                           z3="1.85738"
                           zFract="0.25645479"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79915"
                           xFract="0.24841478"
                           y3="1.76763"
                           yFract="0.24406271"
                           z3="7.17486"
                           zFract="0.9906574"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01738"
                           xFract="0.00239972"
                           y3="0.0643"
                           yFract="0.00887812"
                           z3="3.60222"
                           zFract="0.49737081"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14538"
                           xFract="0.986587"
                           y3="1.6560"
                           yFract="0.22864957"
                           z3="5.46159"
                           zFract="0.75410037"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83891"
                           xFract="0.25390458"
                           y3="7.14344"
                           yFract="0.98631913"
                           z3="5.37818"
                           zFract="0.74258366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91939"
                           xFract="0.26501673"
                           y3="1.97134"
                           yFract="0.27218964"
                           z3="3.67997"
                           zFract="0.50810601"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02474"
                           xFract="0.00341594"
                           y3="3.49854"
                           yFract="0.48305535"
                           z3="0.02593"
                           zFract="0.00358024"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02617"
                           xFract="0.00361338"
                           y3="5.41096"
                           yFract="0.74710971"
                           z3="1.70799"
                           zFract="0.23582801"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94002"
                           xFract="0.26786518"
                           y3="3.75629"
                           yFract="0.51864378"
                           z3="1.77675"
                           zFract="0.24532193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94681"
                           xFract="0.2688027"
                           y3="5.37303"
                           yFract="0.74187258"
                           z3="7.15544"
                           zFract="0.98797601"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00057"
                           xFract="0.0000787"
                           y3="3.57056"
                           yFract="0.4929994"
                           z3="3.68206"
                           zFract="0.50839459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21874"
                           xFract="0.99671606"
                           y3="5.39555"
                           yFract="0.744982"
                           z3="5.49691"
                           zFract="0.75897712"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.59485"
                           xFract="0.22020638"
                           y3="3.57284"
                           yFract="0.49331421"
                           z3="5.50025"
                           zFract="0.75943828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68833"
                           xFract="0.23311348"
                           y3="5.27587"
                           yFract="0.72845737"
                           z3="3.66877"
                           zFract="0.50655959"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58079"
                           xFract="0.49441189"
                           y3="7.23528"
                           yFract="0.9989998"
                           z3="0.03176"
                           zFract="0.00438521"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54997"
                           xFract="0.49015647"
                           y3="1.80592"
                           yFract="0.24934954"
                           z3="1.79788"
                           zFract="0.24823943"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.6571"
                           xFract="0.7810951"
                           y3="7.16349"
                           yFract="0.98908751"
                           z3="1.86717"
                           zFract="0.25780653"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44482"
                           xFract="0.75178487"
                           y3="1.70783"
                           yFract="0.23580592"
                           z3="0.09476"
                           zFract="0.01308384"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54425"
                           xFract="0.48936669"
                           y3="0.13587"
                           yFract="0.01876003"
                           z3="3.56157"
                           zFract="0.49175812"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53802"
                           xFract="0.48850649"
                           y3="1.91387"
                           yFract="0.26425456"
                           z3="5.44364"
                           zFract="0.75162195"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44791"
                           xFract="0.75221152"
                           y3="0.00222"
                           yFract="0.00030652"
                           z3="5.60543"
                           zFract="0.77396085"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40601"
                           xFract="0.74642625"
                           y3="1.90187"
                           yFract="0.26259768"
                           z3="3.52028"
                           zFract="0.48605707"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44786"
                           xFract="0.47605779"
                           y3="3.54969"
                           yFract="0.49011781"
                           z3="7.16952"
                           zFract="0.98992009"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61595"
                           xFract="0.49926655"
                           y3="5.51131"
                           yFract="0.76096538"
                           z3="1.8380"
                           zFract="0.25377893"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4242"
                           xFract="0.7489378"
                           y3="3.68818"
                           yFract="0.5092396"
                           z3="1.67855"
                           zFract="0.23176313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31403"
                           xFract="0.73372625"
                           y3="5.51867"
                           yFract="0.7619816"
                           z3="7.22465"
                           zFract="0.99753208"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71954"
                           xFract="0.51356958"
                           y3="3.67224"
                           yFract="0.50703871"
                           z3="3.6276"
                           zFract="0.50087511"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68877"
                           xFract="0.50932106"
                           y3="5.61044"
                           yFract="0.77465259"
                           z3="5.24635"
                           zFract="0.72438144"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40477"
                           xFract="0.74625503"
                           y3="3.67015"
                           yFract="0.50675013"
                           z3="5.45744"
                           zFract="0.75352736"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63751"
                           xFract="0.77839024"
                           y3="5.39087"
                           yFract="0.74433581"
                           z3="3.6143"
                           zFract="0.49903873"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2;s2;s1s3s9;s8s9s10;s7;s2s8;;s4s8s12s13;s3s7s10s11s13s15;s3;s8s11;;s18;s8s18;s4s8s15s21;s6;s6s18s21s22;s4s12s15s22;s3s11s16s17s19;s18s20s24s26;s14;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s14s22s24s25s28s29s30;s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.130">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00517"
                           xFract="0.00071384"
                           y3="7.14172"
                           yFract="0.98608165"
                           z3="0.0172"
                           zFract="0.00237486"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05496"
                           xFract="0.00758851"
                           y3="1.81699"
                           yFract="0.25087801"
                           z3="1.93273"
                           zFract="0.26685863"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7599"
                           xFract="0.2429954"
                           y3="7.21129"
                           yFract="0.99568742"
                           z3="1.85044"
                           zFract="0.25549656"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79676"
                           xFract="0.24808478"
                           y3="1.77242"
                           yFract="0.24472408"
                           z3="7.18288"
                           zFract="0.99176475"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01689"
                           xFract="0.00233206"
                           y3="0.06258"
                           yFract="0.00864063"
                           z3="3.60179"
                           zFract="0.49731143"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15321"
                           xFract="0.98766811"
                           y3="1.66672"
                           yFract="0.23012972"
                           z3="5.45569"
                           zFract="0.75328573"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84281"
                           xFract="0.25444306"
                           y3="7.14146"
                           yFract="0.98604575"
                           z3="5.38533"
                           zFract="0.74357089"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92313"
                           xFract="0.26553312"
                           y3="1.97331"
                           yFract="0.27246164"
                           z3="3.66961"
                           zFract="0.50667557"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02422"
                           xFract="0.00334414"
                           y3="3.50779"
                           yFract="0.48433253"
                           z3="0.01902"
                           zFract="0.00262616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03166"
                           xFract="0.0043714"
                           y3="5.41256"
                           yFract="0.74733063"
                           z3="1.71283"
                           zFract="0.23649628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9385"
                           xFract="0.26765531"
                           y3="3.75942"
                           yFract="0.51907595"
                           z3="1.78507"
                           zFract="0.24647071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94518"
                           xFract="0.26857764"
                           y3="5.37511"
                           yFract="0.74215978"
                           z3="7.15604"
                           zFract="0.98805886"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01191"
                           xFract="0.00164445"
                           y3="3.57272"
                           yFract="0.49329764"
                           z3="3.68366"
                           zFract="0.5086155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22707"
                           xFract="0.99786621"
                           y3="5.39449"
                           yFract="0.74483564"
                           z3="5.49313"
                           zFract="0.7584552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6028"
                           xFract="0.22130406"
                           y3="3.5806"
                           yFract="0.49438566"
                           z3="5.49078"
                           zFract="0.75813073"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69516"
                           xFract="0.23405653"
                           y3="5.27367"
                           yFract="0.72815361"
                           z3="3.66924"
                           zFract="0.50662449"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58353"
                           xFract="0.49479021"
                           y3="7.22839"
                           yFract="0.99804847"
                           z3="0.03295"
                           zFract="0.00454952"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54987"
                           xFract="0.49014266"
                           y3="1.81291"
                           yFract="0.25031467"
                           z3="1.79047"
                           zFract="0.2472163"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.66109"
                           xFract="0.78164601"
                           y3="7.16542"
                           yFract="0.98935399"
                           z3="1.86858"
                           zFract="0.25800122"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44122"
                           xFract="0.75128781"
                           y3="1.70169"
                           yFract="0.23495814"
                           z3="0.09499"
                           zFract="0.01311559"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54226"
                           xFract="0.48909192"
                           y3="0.13074"
                           yFract="0.01805172"
                           z3="3.56454"
                           zFract="0.4921682"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54264"
                           xFract="0.48914439"
                           y3="1.9114"
                           yFract="0.26391352"
                           z3="5.44184"
                           zFract="0.75137342"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44856"
                           xFract="0.75230127"
                           y3="0.00163"
                           yFract="0.00022506"
                           z3="5.5952"
                           zFract="0.77254835"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40266"
                           xFract="0.7459637"
                           y3="1.89717"
                           yFract="0.26194873"
                           z3="3.52972"
                           zFract="0.48736048"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44564"
                           xFract="0.47575127"
                           y3="3.5487"
                           yFract="0.48998112"
                           z3="7.1655"
                           zFract="0.98936503"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60338"
                           xFract="0.49753097"
                           y3="5.51373"
                           yFract="0.76129951"
                           z3="1.83366"
                           zFract="0.25317969"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41939"
                           xFract="0.74827367"
                           y3="3.69603"
                           yFract="0.51032347"
                           z3="1.67473"
                           zFract="0.23123569"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31447"
                           xFract="0.73378701"
                           y3="5.52219"
                           yFract="0.76246761"
                           z3="7.22371"
                           zFract="0.99740229"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70797"
                           xFract="0.51197207"
                           y3="3.66701"
                           yFract="0.50631658"
                           z3="3.62558"
                           zFract="0.5005962"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68672"
                           xFract="0.50903801"
                           y3="5.59726"
                           yFract="0.77283279"
                           z3="5.25402"
                           zFract="0.72544047"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39015"
                           xFract="0.7442364"
                           y3="3.67031"
                           yFract="0.50677222"
                           z3="5.46444"
                           zFract="0.75449388"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62646"
                           xFract="0.77686453"
                           y3="5.39549"
                           yFract="0.74497371"
                           z3="3.61502"
                           zFract="0.49913815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2;s2;s1s3s9;s8s9s10;s7;s2s8;;s4s8s12s13;s3s7s10s11s13s15;s3;s8s11;;s18;s8s18;s4s8s15s21;s6;s6s18s21s22;s4s12s15s22;s3s11s16s17s19;s18s20s24s26;s14;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s14s22s24s25s28s29s30;s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.131">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00712"
                           xFract="0.00098308"
                           y3="7.14168"
                           yFract="0.98607612"
                           z3="0.03157"
                           zFract="0.00435898"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05469"
                           xFract="0.00755123"
                           y3="1.80434"
                           yFract="0.24913138"
                           z3="1.93313"
                           zFract="0.26691385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76577"
                           xFract="0.24380589"
                           y3="7.20755"
                           yFract="0.99517102"
                           z3="1.84359"
                           zFract="0.25455076"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79396"
                           xFract="0.24769818"
                           y3="1.77632"
                           yFract="0.24526256"
                           z3="7.19111"
                           zFract="0.99290109"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01686"
                           xFract="0.00232792"
                           y3="0.06046"
                           yFract="0.00834792"
                           z3="3.60237"
                           zFract="0.49739152"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16111"
                           xFract="0.98875889"
                           y3="1.67771"
                           yFract="0.23164714"
                           z3="5.44995"
                           zFract="0.75249319"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84599"
                           xFract="0.25488214"
                           y3="7.14042"
                           yFract="0.98590215"
                           z3="5.39217"
                           zFract="0.74451531"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92567"
                           xFract="0.26588383"
                           y3="1.97449"
                           yFract="0.27262457"
                           z3="3.65934"
                           zFract="0.50525756"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02316"
                           xFract="0.00319778"
                           y3="3.51699"
                           yFract="0.48560281"
                           z3="0.01281"
                           zFract="0.00176872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03727"
                           xFract="0.005146"
                           y3="5.41321"
                           yFract="0.74742037"
                           z3="1.71771"
                           zFract="0.23717008"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93608"
                           xFract="0.26732117"
                           y3="3.76133"
                           yFract="0.51933967"
                           z3="1.7932"
                           zFract="0.24759324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94277"
                           xFract="0.26824488"
                           y3="5.37785"
                           yFract="0.7425381"
                           z3="7.15681"
                           zFract="0.98816518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02203"
                           xFract="0.00304176"
                           y3="3.57449"
                           yFract="0.49354203"
                           z3="3.68457"
                           zFract="0.50874115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23478"
                           xFract="0.99893076"
                           y3="5.39386"
                           yFract="0.74474865"
                           z3="5.48969"
                           zFract="0.75798023"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.61158"
                           xFract="0.22251635"
                           y3="3.58796"
                           yFract="0.49540188"
                           z3="5.48144"
                           zFract="0.75684112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70233"
                           xFract="0.23504651"
                           y3="5.27275"
                           yFract="0.72802658"
                           z3="3.66953"
                           zFract="0.50666453"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58599"
                           xFract="0.49512987"
                           y3="7.22241"
                           yFract="0.99722279"
                           z3="0.03404"
                           zFract="0.00470002"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55018"
                           xFract="0.49018547"
                           y3="1.81966"
                           yFract="0.25124666"
                           z3="1.78317"
                           zFract="0.24620837"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.66293"
                           xFract="0.78190007"
                           y3="7.16783"
                           yFract="0.98968674"
                           z3="1.86973"
                           zFract="0.25816"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43763"
                           xFract="0.75079213"
                           y3="1.69664"
                           yFract="0.23426087"
                           z3="0.09521"
                           zFract="0.01314597"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54121"
                           xFract="0.48894695"
                           y3="0.1253"
                           yFract="0.0173006"
                           z3="3.56754"
                           zFract="0.49258242"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5480"
                           xFract="0.48988447"
                           y3="1.90808"
                           yFract="0.26345512"
                           z3="5.44002"
                           zFract="0.75112212"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44871"
                           xFract="0.75232198"
                           y3="0.00135"
                           yFract="0.0001864"
                           z3="5.58373"
                           zFract="0.77096465"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39943"
                           xFract="0.74551772"
                           y3="1.89217"
                           yFract="0.26125837"
                           z3="3.53921"
                           zFract="0.4886708"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44533"
                           xFract="0.47570847"
                           y3="3.54826"
                           yFract="0.48992036"
                           z3="7.1619"
                           zFract="0.98886797"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59202"
                           xFract="0.49596246"
                           y3="5.51599"
                           yFract="0.76161156"
                           z3="1.82999"
                           zFract="0.25267296"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41457"
                           xFract="0.74760815"
                           y3="3.70314"
                           yFract="0.51130517"
                           z3="1.6715"
                           zFract="0.23078971"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31517"
                           xFract="0.73388366"
                           y3="5.52434"
                           yFract="0.76276447"
                           z3="7.2231"
                           zFract="0.99731806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69681"
                           xFract="0.51043117"
                           y3="3.66248"
                           yFract="0.50569111"
                           z3="3.62351"
                           zFract="0.50031039"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6847"
                           xFract="0.5087591"
                           y3="5.58364"
                           yFract="0.77095223"
                           z3="5.26168"
                           zFract="0.72649811"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37646"
                           xFract="0.74234618"
                           y3="3.6700"
                           yFract="0.50672942"
                           z3="5.47143"
                           zFract="0.75545901"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.61502"
                           xFract="0.77528497"
                           y3="5.40019"
                           yFract="0.74562266"
                           z3="3.61565"
                           zFract="0.49922513"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2;s2;s1s3s9;s8s9s10;s7;s2s8;;s4s8s12s13;s3s7s10s11s13s15;s3;s8s11;;s18;s8s18;s4s8s15s21;s6;s6s18s21s22;s4s12s15s22;s3s11s16s17s19;s18s20s24s26;s14;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s14s22s24s25s28s29s30;s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.132">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00973"
                           xFract="0.00134345"
                           y3="7.1423"
                           yFract="0.98616173"
                           z3="0.04478"
                           zFract="0.00618293"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05465"
                           xFract="0.00754571"
                           y3="1.79301"
                           yFract="0.24756701"
                           z3="1.93256"
                           zFract="0.26683515"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7715"
                           xFract="0.24459705"
                           y3="7.20417"
                           yFract="0.99470433"
                           z3="1.83692"
                           zFract="0.25362981"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79079"
                           xFract="0.24726049"
                           y3="1.7794"
                           yFract="0.24568783"
                           z3="7.19942"
                           zFract="0.99404848"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01733"
                           xFract="0.00239281"
                           y3="0.05796"
                           yFract="0.00800273"
                           z3="3.60396"
                           zFract="0.49761105"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16901"
                           xFract="0.98984967"
                           y3="1.68886"
                           yFract="0.23318666"
                           z3="5.44443"
                           zFract="0.75173103"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84847"
                           xFract="0.25522456"
                           y3="7.1403"
                           yFract="0.98588558"
                           z3="5.39868"
                           zFract="0.74541417"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92708"
                           xFract="0.26607851"
                           y3="1.97485"
                           yFract="0.27267428"
                           z3="3.64924"
                           zFract="0.50386302"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02161"
                           xFract="0.00298377"
                           y3="3.52607"
                           yFract="0.48685652"
                           z3="0.00732"
                           zFract="0.0010107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0429"
                           xFract="0.00592335"
                           y3="5.41296"
                           yFract="0.74738586"
                           z3="1.72265"
                           zFract="0.23785216"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93279"
                           xFract="0.26686691"
                           y3="3.76204"
                           yFract="0.5194377"
                           z3="1.80101"
                           zFract="0.2486716"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.93961"
                           xFract="0.26780857"
                           y3="5.38115"
                           yFract="0.74299374"
                           z3="7.15777"
                           zFract="0.98829773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0308"
                           xFract="0.00425266"
                           y3="3.57591"
                           yFract="0.49373809"
                           z3="3.68478"
                           zFract="0.50877015"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24181"
                           xFract="0.99990142"
                           y3="5.39368"
                           yFract="0.7447238"
                           z3="5.48657"
                           zFract="0.75754944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.62117"
                           xFract="0.22384047"
                           y3="3.59485"
                           yFract="0.49635321"
                           z3="5.47234"
                           zFract="0.75558466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70981"
                           xFract="0.2360793"
                           y3="5.27314"
                           yFract="0.72808043"
                           z3="3.66965"
                           zFract="0.5066811"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5882"
                           xFract="0.49543502"
                           y3="7.21736"
                           yFract="0.99652552"
                           z3="0.03499"
                           zFract="0.00483119"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55093"
                           xFract="0.49028902"
                           y3="1.82611"
                           yFract="0.25213724"
                           z3="1.77607"
                           zFract="0.24522804"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.66266"
                           xFract="0.78186279"
                           y3="7.17065"
                           yFract="0.99007611"
                           z3="1.87066"
                           zFract="0.25828841"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43412"
                           xFract="0.75030749"
                           y3="1.69267"
                           yFract="0.23371272"
                           z3="0.09536"
                           zFract="0.01316668"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54103"
                           xFract="0.48892209"
                           y3="0.1196"
                           yFract="0.01651358"
                           z3="3.57054"
                           zFract="0.49299664"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55394"
                           xFract="0.49070462"
                           y3="1.90393"
                           yFract="0.26288211"
                           z3="5.43818"
                           zFract="0.75086807"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44847"
                           xFract="0.75228884"
                           y3="0.00137"
                           yFract="0.00018916"
                           z3="5.5712"
                           zFract="0.76923459"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39634"
                           xFract="0.74509108"
                           y3="1.88698"
                           yFract="0.26054177"
                           z3="3.54865"
                           zFract="0.48997421"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44676"
                           xFract="0.47590591"
                           y3="3.54837"
                           yFract="0.48993555"
                           z3="7.15877"
                           zFract="0.9884358"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5819"
                           xFract="0.49456515"
                           y3="5.51806"
                           yFract="0.76189737"
                           z3="1.82699"
                           zFract="0.25225874"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40981"
                           xFract="0.74695092"
                           y3="3.70948"
                           yFract="0.51218056"
                           z3="1.66887"
                           zFract="0.23042658"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31616"
                           xFract="0.73402035"
                           y3="5.52523"
                           yFract="0.76288736"
                           z3="7.22279"
                           zFract="0.99727526"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68618"
                           xFract="0.50896345"
                           y3="3.65862"
                           yFract="0.50515815"
                           z3="3.62141"
                           zFract="0.50002043"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68268"
                           xFract="0.50848019"
                           y3="5.56971"
                           yFract="0.76902886"
                           z3="5.2693"
                           zFract="0.72755023"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3638"
                           xFract="0.74059817"
                           y3="3.66925"
                           yFract="0.50662587"
                           z3="5.47834"
                           zFract="0.7564131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.60329"
                           xFract="0.77366537"
                           y3="5.40488"
                           yFract="0.74627022"
                           z3="3.6162"
                           zFract="0.49930107"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2;s2;s1s3s9;s8s9s10;s7;s2s8s10s11;;s4s8s12s13;s3s7s10s11s13s15;s3;s8s11;;s18;s8s18;s4s8s15s21;s6s22;s6s18s21s22;s4s12s15s22;s3s11s16s17s19;s18s20s24s26;s14;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s14s22s24s25s28s29s30;s14s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.133">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01289"
                           xFract="0.00177977"
                           y3="7.14356"
                           yFract="0.9863357"
                           z3="0.05673"
                           zFract="0.0078329"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0548"
                           xFract="0.00756642"
                           y3="1.78304"
                           yFract="0.24619042"
                           z3="1.93107"
                           zFract="0.26662942"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77707"
                           xFract="0.24536612"
                           y3="7.20116"
                           yFract="0.99428873"
                           z3="1.83049"
                           zFract="0.252742"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78729"
                           xFract="0.24677723"
                           y3="1.78173"
                           yFract="0.24600954"
                           z3="7.20773"
                           zFract="0.99519587"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0183"
                           xFract="0.00252674"
                           y3="0.05507"
                           yFract="0.0076037"
                           z3="3.6065"
                           zFract="0.49796176"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17686"
                           xFract="0.99093355"
                           y3="1.70006"
                           yFract="0.23473308"
                           z3="5.43918"
                           zFract="0.75100614"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85031"
                           xFract="0.25547861"
                           y3="7.14109"
                           yFract="0.98599466"
                           z3="5.40485"
                           zFract="0.74626608"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92744"
                           xFract="0.26612822"
                           y3="1.97433"
                           yFract="0.27260248"
                           z3="3.63937"
                           zFract="0.50250023"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01961"
                           xFract="0.00270762"
                           y3="3.5350"
                           yFract="0.48808951"
                           z3="0.0025"
                           zFract="0.00034518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04849"
                           xFract="0.00669518"
                           y3="5.41184"
                           yFract="0.74723121"
                           z3="1.72769"
                           zFract="0.23854805"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92868"
                           xFract="0.26629943"
                           y3="3.76159"
                           yFract="0.51937557"
                           z3="1.80839"
                           zFract="0.24969058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.93575"
                           xFract="0.26727561"
                           y3="5.38491"
                           yFract="0.7435129"
                           z3="7.15891"
                           zFract="0.98845513"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03816"
                           xFract="0.00526888"
                           y3="3.5770"
                           yFract="0.49388859"
                           z3="3.68429"
                           zFract="0.50870249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00556"
                           xFract="0.00076769"
                           y3="5.39396"
                           yFract="0.74476246"
                           z3="5.48375"
                           zFract="0.75716007"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.63154"
                           xFract="0.22527229"
                           y3="3.60119"
                           yFract="0.49722859"
                           z3="5.46359"
                           zFract="0.75437651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71756"
                           xFract="0.23714937"
                           y3="5.27485"
                           yFract="0.72831654"
                           z3="3.66963"
                           zFract="0.50667833"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59018"
                           xFract="0.4957084"
                           y3="7.21326"
                           yFract="0.99595942"
                           z3="0.03577"
                           zFract="0.00493889"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5521"
                           xFract="0.49045057"
                           y3="1.8322"
                           yFract="0.25297811"
                           z3="1.76921"
                           zFract="0.24428086"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.66036"
                           xFract="0.78154522"
                           y3="7.17379"
                           yFract="0.99050966"
                           z3="1.8714"
                           zFract="0.25839058"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43076"
                           xFract="0.74984356"
                           y3="1.68973"
                           yFract="0.23330679"
                           z3="0.09542"
                           zFract="0.01317496"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54166"
                           xFract="0.48900908"
                           y3="0.11366"
                           yFract="0.01569342"
                           z3="3.57352"
                           zFract="0.4934081"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56033"
                           xFract="0.49158691"
                           y3="1.89901"
                           yFract="0.26220279"
                           z3="5.43637"
                           zFract="0.75061815"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44792"
                           xFract="0.7522129"
                           y3="0.00168"
                           yFract="0.00023196"
                           z3="5.55776"
                           zFract="0.76737889"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39341"
                           xFract="0.74468652"
                           y3="1.88167"
                           yFract="0.2598086"
                           z3="3.5580"
                           zFract="0.4912652"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44975"
                           xFract="0.47631875"
                           y3="3.54901"
                           yFract="0.49002392"
                           z3="7.15612"
                           zFract="0.9880699"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57305"
                           xFract="0.4933432"
                           y3="5.51992"
                           yFract="0.76215419"
                           z3="1.82462"
                           zFract="0.25193151"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40513"
                           xFract="0.74630474"
                           y3="3.71505"
                           yFract="0.51294963"
                           z3="1.66685"
                           zFract="0.23014767"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31747"
                           xFract="0.73420123"
                           y3="5.52497"
                           yFract="0.76285146"
                           z3="7.22276"
                           zFract="0.99727112"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67616"
                           xFract="0.50757995"
                           y3="3.65543"
                           yFract="0.50471769"
                           z3="3.61928"
                           zFract="0.49972634"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68065"
                           xFract="0.5081999"
                           y3="5.55557"
                           yFract="0.76707651"
                           z3="5.27687"
                           zFract="0.72859545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35221"
                           xFract="0.7389979"
                           y3="3.66812"
                           yFract="0.50646984"
                           z3="5.4851"
                           zFract="0.75734647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.59136"
                           xFract="0.77201815"
                           y3="5.40949"
                           yFract="0.74690674"
                           z3="3.61668"
                           zFract="0.49936735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2;s2;s1s3s9;s8s9s10;s7;s2s8s10s11;s7s12s13;s4s8s12s13s14;s3s7s10s11s13s14s15;s3;s8s11;;s18;s8s18;s4s8s15s21;s6s22;s6s18s21s22;s4s12s15s22;s3s11s16s17s19;s18s20s24s26;;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s22s24s25s28s29s30;s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.134">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01651"
                           xFract="0.00227959"
                           y3="7.14544"
                           yFract="0.98659528"
                           z3="0.06732"
                           zFract="0.0092951"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05508"
                           xFract="0.00760508"
                           y3="1.77445"
                           yFract="0.24500437"
                           z3="1.92875"
                           zFract="0.26630909"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78247"
                           xFract="0.24611171"
                           y3="7.19856"
                           yFract="0.99392974"
                           z3="1.82437"
                           zFract="0.25189699"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78351"
                           xFract="0.24625531"
                           y3="1.7834"
                           yFract="0.24624012"
                           z3="7.21596"
                           zFract="0.99633222"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01976"
                           xFract="0.00272833"
                           y3="0.05181"
                           yFract="0.00715358"
                           z3="3.60995"
                           zFract="0.49843811"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18461"
                           xFract="0.99200362"
                           y3="1.71122"
                           yFract="0.23627398"
                           z3="5.43424"
                           zFract="0.75032406"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85153"
                           xFract="0.25564706"
                           y3="7.14273"
                           yFract="0.9862211"
                           z3="5.41068"
                           zFract="0.74707105"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92681"
                           xFract="0.26604123"
                           y3="1.97292"
                           yFract="0.2724078"
                           z3="3.62978"
                           zFract="0.50117611"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01721"
                           xFract="0.00237624"
                           y3="3.54373"
                           yFract="0.48929489"
                           z3="7.24084"
                           zFract="0.99976748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05396"
                           xFract="0.00745044"
                           y3="5.40992"
                           yFract="0.74696611"
                           z3="1.73284"
                           zFract="0.23925913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92382"
                           xFract="0.26562839"
                           y3="3.76002"
                           yFract="0.51915879"
                           z3="1.81523"
                           zFract="0.250635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.93123"
                           xFract="0.26665152"
                           y3="5.38901"
                           yFract="0.744079"
                           z3="7.16023"
                           zFract="0.98863739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04405"
                           xFract="0.00608213"
                           y3="3.5778"
                           yFract="0.49399905"
                           z3="3.68309"
                           zFract="0.5085368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01105"
                           xFract="0.00152571"
                           y3="5.3947"
                           yFract="0.74486464"
                           z3="5.4812"
                           zFract="0.75680799"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.64265"
                           xFract="0.22680629"
                           y3="3.60696"
                           yFract="0.49802527"
                           z3="5.45528"
                           zFract="0.75322912"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72553"
                           xFract="0.23824981"
                           y3="5.27791"
                           yFract="0.72873904"
                           z3="3.66946"
                           zFract="0.50665486"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59196"
                           xFract="0.49595417"
                           y3="7.2101"
                           yFract="0.99552311"
                           z3="0.03635"
                           zFract="0.00501897"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5537"
                           xFract="0.49067148"
                           y3="1.8379"
                           yFract="0.25376512"
                           z3="1.76264"
                           zFract="0.24337372"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.65612"
                           xFract="0.78095979"
                           y3="7.17717"
                           yFract="0.99097635"
                           z3="1.8720"
                           zFract="0.25847343"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42758"
                           xFract="0.74940449"
                           y3="1.68776"
                           yFract="0.23303478"
                           z3="0.09534"
                           zFract="0.01316392"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54304"
                           xFract="0.48919962"
                           y3="0.10752"
                           yFract="0.01484565"
                           z3="3.57646"
                           zFract="0.49381403"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56705"
                           xFract="0.49251476"
                           y3="1.89333"
                           yFract="0.26141853"
                           z3="5.43461"
                           zFract="0.75037515"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44713"
                           xFract="0.75210382"
                           y3="0.00224"
                           yFract="0.00030928"
                           z3="5.54358"
                           zFract="0.76542101"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39066"
                           xFract="0.74430682"
                           y3="1.8763"
                           yFract="0.25906714"
                           z3="3.56721"
                           zFract="0.49253686"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45413"
                           xFract="0.47692351"
                           y3="3.55018"
                           yFract="0.49018547"
                           z3="7.15397"
                           zFract="0.98777305"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56548"
                           xFract="0.49229799"
                           y3="5.52152"
                           yFract="0.76237511"
                           z3="1.82286"
                           zFract="0.2516885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40056"
                           xFract="0.74567375"
                           y3="3.71985"
                           yFract="0.51361238"
                           z3="1.66543"
                           zFract="0.2299516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31912"
                           xFract="0.73442905"
                           y3="5.52368"
                           yFract="0.76267334"
                           z3="7.22296"
                           zFract="0.99729873"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66684"
                           xFract="0.50629311"
                           y3="3.65285"
                           yFract="0.50436146"
                           z3="3.61714"
                           zFract="0.49943086"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67859"
                           xFract="0.50791547"
                           y3="5.54132"
                           yFract="0.76510896"
                           z3="5.28439"
                           zFract="0.72963376"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34175"
                           xFract="0.73755365"
                           y3="3.66663"
                           yFract="0.50626411"
                           z3="5.49164"
                           zFract="0.75824947"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57929"
                           xFract="0.77035161"
                           y3="5.41397"
                           yFract="0.74752531"
                           z3="3.61712"
                           zFract="0.4994281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2;s4;s1s3;s8s10;s7s9;s2s8s10s11;s7s9s12s13;s4s8s9s12s13s14;s3s7s10s11s13s14s15;s3;s8s11;;s18;s8s18;s4s8s15s21;s6s22;s6s18s21s22;s4s12s15s22;s3s11s16s17s19;s18s20s24s26;;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s6s22s24s25s28s29s30;s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.135">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02047"
                           xFract="0.00282636"
                           y3="7.1479"
                           yFract="0.98693494"
                           z3="0.07652"
                           zFract="0.01056538"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05546"
                           xFract="0.00765755"
                           y3="1.76722"
                           yFract="0.2440061"
                           z3="1.92565"
                           zFract="0.26588107"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78771"
                           xFract="0.24683522"
                           y3="7.1964"
                           yFract="0.9936315"
                           z3="1.81859"
                           zFract="0.25109893"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77951"
                           xFract="0.24570302"
                           y3="1.78451"
                           yFract="0.24639338"
                           z3="7.22402"
                           zFract="0.99744509"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0217"
                           xFract="0.00299619"
                           y3="0.04819"
                           yFract="0.00665376"
                           z3="3.61421"
                           zFract="0.49902631"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19224"
                           xFract="0.99305712"
                           y3="1.72228"
                           yFract="0.23780108"
                           z3="5.42965"
                           zFract="0.7496903"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85221"
                           xFract="0.25574095"
                           y3="7.14521"
                           yFract="0.98656352"
                           z3="5.41617"
                           zFract="0.74782907"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92528"
                           xFract="0.26582998"
                           y3="1.97059"
                           yFract="0.27208608"
                           z3="3.62053"
                           zFract="0.49989893"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01448"
                           xFract="0.0019993"
                           y3="3.55226"
                           yFract="0.49047266"
                           z3="7.23725"
                           zFract="0.9992718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05922"
                           xFract="0.00817671"
                           y3="5.40728"
                           yFract="0.7466016"
                           z3="1.73812"
                           zFract="0.23998816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91826"
                           xFract="0.2648607"
                           y3="3.75738"
                           yFract="0.51879428"
                           z3="1.82143"
                           zFract="0.25149105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.92611"
                           xFract="0.26594458"
                           y3="5.39335"
                           yFract="0.74467824"
                           z3="7.16174"
                           zFract="0.98884588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04848"
                           xFract="0.0066938"
                           y3="3.57837"
                           yFract="0.49407776"
                           z3="3.68122"
                           zFract="0.50827861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01573"
                           xFract="0.00217189"
                           y3="5.39587"
                           yFract="0.74502618"
                           z3="5.47891"
                           zFract="0.7564918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.65446"
                           xFract="0.22843694"
                           y3="3.61214"
                           yFract="0.49874049"
                           z3="5.44747"
                           zFract="0.75215077"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73369"
                           xFract="0.23937649"
                           y3="5.28228"
                           yFract="0.72934242"
                           z3="3.66915"
                           zFract="0.50661206"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59356"
                           xFract="0.49617509"
                           y3="7.20785"
                           yFract="0.99521244"
                           z3="0.03671"
                           zFract="0.00506867"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55571"
                           xFract="0.49094901"
                           y3="1.84318"
                           yFract="0.25449415"
                           z3="1.75643"
                           zFract="0.24251628"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.65006"
                           xFract="0.78012306"
                           y3="7.18073"
                           yFract="0.99146789"
                           z3="1.87247"
                           zFract="0.25853832"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42465"
                           xFract="0.74899993"
                           y3="1.68671"
                           yFract="0.2328898"
                           z3="0.09507"
                           zFract="0.01312664"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5451"
                           xFract="0.48948405"
                           y3="0.10121"
                           yFract="0.01397441"
                           z3="3.57935"
                           zFract="0.49421307"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57398"
                           xFract="0.49347161"
                           y3="1.88695"
                           yFract="0.26053762"
                           z3="5.43291"
                           zFract="0.75014042"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44618"
                           xFract="0.75197265"
                           y3="0.00304"
                           yFract="0.00041974"
                           z3="5.5288"
                           zFract="0.76338028"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3881"
                           xFract="0.74395335"
                           y3="1.87095"
                           yFract="0.25832845"
                           z3="3.57621"
                           zFract="0.49377952"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.45971"
                           xFract="0.47769396"
                           y3="3.55185"
                           yFract="0.49041605"
                           z3="7.15235"
                           zFract="0.98754937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55917"
                           xFract="0.49142675"
                           y3="5.52283"
                           yFract="0.76255598"
                           z3="1.82168"
                           zFract="0.25152557"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39611"
                           xFract="0.74505932"
                           y3="3.72389"
                           yFract="0.5141702"
                           z3="1.66462"
                           zFract="0.22983976"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32114"
                           xFract="0.73470796"
                           y3="5.52148"
                           yFract="0.76236958"
                           z3="7.22337"
                           zFract="0.99735534"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65827"
                           xFract="0.50510982"
                           y3="3.65086"
                           yFract="0.5040867"
                           z3="3.61499"
                           zFract="0.499134"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67646"
                           xFract="0.50762138"
                           y3="5.52705"
                           yFract="0.76313865"
                           z3="5.29187"
                           zFract="0.73066655"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33246"
                           xFract="0.73627095"
                           y3="3.66482"
                           yFract="0.5060142"
                           z3="5.4979"
                           zFract="0.75911381"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.56715"
                           xFract="0.7686754"
                           y3="5.41826"
                           yFract="0.74811765"
                           z3="3.61751"
                           zFract="0.49948195"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2;s4;s1s3;s8s10;s7s9;s2s8s10s11;s7s9s12s13;s4s8s9s12s13s14;s3s7s10s11s13s14s15;s3;s8s11;;s18;s8s18;s4s8s15s21;s6s22;s6s18s21s22;s4s12s15s22;s3s11s16s17s19;s18s20s24s26;;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s22s24s25s28s29s30;s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.136">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02467"
                           xFract="0.00340627"
                           y3="7.15089"
                           yFract="0.98734778"
                           z3="0.08429"
                           zFract="0.01163821"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05588"
                           xFract="0.00771554"
                           y3="1.76132"
                           yFract="0.24319146"
                           z3="1.92186"
                           zFract="0.26535777"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79277"
                           xFract="0.24753387"
                           y3="7.19467"
                           yFract="0.99339263"
                           z3="1.81322"
                           zFract="0.25035747"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77532"
                           xFract="0.24512449"
                           y3="1.78514"
                           yFract="0.24648037"
                           z3="7.23187"
                           zFract="0.99852897"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02408"
                           xFract="0.00332481"
                           y3="0.04424"
                           yFract="0.00610837"
                           z3="3.6192"
                           zFract="0.49971529"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19971"
                           xFract="0.99408852"
                           y3="1.73317"
                           yFract="0.2393047"
                           z3="5.42544"
                           zFract="0.74910901"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85238"
                           xFract="0.25576443"
                           y3="7.14848"
                           yFract="0.98701502"
                           z3="5.42131"
                           zFract="0.74853877"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92292"
                           xFract="0.26550413"
                           y3="1.96733"
                           yFract="0.27163597"
                           z3="3.61166"
                           zFract="0.49867422"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01146"
                           xFract="0.00158232"
                           y3="3.56054"
                           yFract="0.49161591"
                           z3="7.23421"
                           zFract="0.99885206"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06421"
                           xFract="0.00886569"
                           y3="5.40402"
                           yFract="0.74615148"
                           z3="1.74355"
                           zFract="0.2407379"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91205"
                           xFract="0.26400327"
                           y3="3.75374"
                           yFract="0.51829169"
                           z3="1.82694"
                           zFract="0.25225184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.92045"
                           xFract="0.26516308"
                           y3="5.39785"
                           yFract="0.74529957"
                           z3="7.16344"
                           zFract="0.9890806"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05145"
                           xFract="0.00710388"
                           y3="3.57875"
                           yFract="0.49413022"
                           z3="3.6787"
                           zFract="0.50793066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01958"
                           xFract="0.00270348"
                           y3="5.39747"
                           yFract="0.7452471"
                           z3="5.47684"
                           zFract="0.75620599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66691"
                           xFract="0.23015595"
                           y3="3.61672"
                           yFract="0.49937287"
                           z3="5.44021"
                           zFract="0.75114836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74197"
                           xFract="0.24051974"
                           y3="5.28795"
                           yFract="0.7301253"
                           z3="3.66872"
                           zFract="0.50655269"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59502"
                           xFract="0.49637668"
                           y3="7.20649"
                           yFract="0.99502466"
                           z3="0.03683"
                           zFract="0.00508524"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55813"
                           xFract="0.49128315"
                           y3="1.84804"
                           yFract="0.25516519"
                           z3="1.7506"
                           zFract="0.24171132"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.64232"
                           xFract="0.77905437"
                           y3="7.18441"
                           yFract="0.991976"
                           z3="1.87286"
                           zFract="0.25859217"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4220"
                           xFract="0.74863404"
                           y3="1.68652"
                           yFract="0.23286357"
                           z3="0.09458"
                           zFract="0.01305898"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54778"
                           xFract="0.48985409"
                           y3="0.09475"
                           yFract="0.01308246"
                           z3="3.58219"
                           zFract="0.4946052"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5810"
                           xFract="0.49444089"
                           y3="1.87992"
                           yFract="0.25956697"
                           z3="5.4313"
                           zFract="0.74991812"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4451"
                           xFract="0.75182354"
                           y3="0.00404"
                           yFract="0.00055782"
                           z3="5.51358"
                           zFract="0.7612788"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38576"
                           xFract="0.74363026"
                           y3="1.86564"
                           yFract="0.25759528"
                           z3="3.58498"
                           zFract="0.49499042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.46632"
                           xFract="0.47860663"
                           y3="3.55401"
                           yFract="0.49071429"
                           z3="7.15127"
                           zFract="0.98740025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55411"
                           xFract="0.49072809"
                           y3="5.52382"
                           yFract="0.76269267"
                           z3="1.82104"
                           zFract="0.25143721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39182"
                           xFract="0.74446698"
                           y3="3.72719"
                           yFract="0.51462584"
                           z3="1.66443"
                           zFract="0.22981353"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32355"
                           xFract="0.73504071"
                           y3="5.51852"
                           yFract="0.76196089"
                           z3="7.22395"
                           zFract="0.99743542"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65051"
                           xFract="0.50403837"
                           y3="3.64941"
                           yFract="0.50388649"
                           z3="3.61286"
                           zFract="0.49883991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67424"
                           xFract="0.50731485"
                           y3="5.51286"
                           yFract="0.76117939"
                           z3="5.29933"
                           zFract="0.73169657"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32438"
                           xFract="0.73515531"
                           y3="3.66269"
                           yFract="0.50572011"
                           z3="5.50383"
                           zFract="0.75993259"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55499"
                           xFract="0.76699642"
                           y3="5.42233"
                           yFract="0.7486796"
                           z3="3.61785"
                           zFract="0.49952889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2;s4;s1s3;s8s10;s7s9;s2s8s10s11;s7s9s12s13;s4s8s9s12s13s14;s3s7s10s11s13s14s15;s3;s8s11;;s18;s8s18;s4s8s15s21;s6s22;s6s18s21s22s23;s4s12s15s22;s3s11s16s17s19;s18s20s24s26;;s8s11s16s18s22s24s26s27;s7s12s16s28s29;s22s24s25s28s29s30;s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.137">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02901"
                           xFract="0.00400551"
                           y3="7.15438"
                           yFract="0.98782966"
                           z3="0.09065"
                           zFract="0.01251635"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05629"
                           xFract="0.00777215"
                           y3="1.7567"
                           yFract="0.24255356"
                           z3="1.91744"
                           zFract="0.26474748"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79763"
                           xFract="0.24820491"
                           y3="7.1934"
                           yFract="0.99321728"
                           z3="1.80829"
                           zFract="0.24967677"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7710"
                           xFract="0.24452801"
                           y3="1.78538"
                           yFract="0.24651351"
                           z3="7.23944"
                           zFract="0.99957418"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02687"
                           xFract="0.00371003"
                           y3="0.03998"
                           yFract="0.00552018"
                           z3="3.62479"
                           zFract="0.50048712"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20699"
                           xFract="0.9950937"
                           y3="1.74385"
                           yFract="0.24077932"
                           z3="5.4216"
                           zFract="0.74857881"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8521"
                           xFract="0.25572577"
                           y3="7.1525"
                           yFract="0.98757008"
                           z3="5.42611"
                           zFract="0.74920152"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91983"
                           xFract="0.26507748"
                           y3="1.96313"
                           yFract="0.27105606"
                           z3="3.6032"
                           zFract="0.49750612"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00821"
                           xFract="0.00113358"
                           y3="3.56858"
                           yFract="0.49272602"
                           z3="7.23166"
                           zFract="0.99849997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06884"
                           xFract="0.00950497"
                           y3="5.40024"
                           yFract="0.74562956"
                           z3="1.74914"
                           zFract="0.24150973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90527"
                           xFract="0.26306713"
                           y3="3.74916"
                           yFract="0.51765931"
                           z3="1.8317"
                           zFract="0.25290907"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.9143"
                           xFract="0.26431393"
                           y3="5.40241"
                           yFract="0.74592918"
                           z3="7.16532"
                           zFract="0.98934018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05301"
                           xFract="0.00731927"
                           y3="3.5790"
                           yFract="0.49416474"
                           z3="3.67557"
                           zFract="0.50749849"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02262"
                           xFract="0.00312322"
                           y3="5.39945"
                           yFract="0.74552048"
                           z3="5.47495"
                           zFract="0.75594503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67995"
                           xFract="0.23195643"
                           y3="3.62069"
                           yFract="0.49992102"
                           z3="5.43353"
                           zFract="0.75022603"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75032"
                           xFract="0.24167265"
                           y3="5.29486"
                           yFract="0.73107939"
                           z3="3.66816"
                           zFract="0.50647537"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59639"
                           xFract="0.49656584"
                           y3="7.20596"
                           yFract="0.99495148"
                           z3="0.03668"
                           zFract="0.00506453"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56094"
                           xFract="0.49167114"
                           y3="1.85244"
                           yFract="0.25577271"
                           z3="1.74521"
                           zFract="0.2409671"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.63302"
                           xFract="0.77777029"
                           y3="7.18816"
                           yFract="0.99249378"
                           z3="1.87318"
                           zFract="0.25863635"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41965"
                           xFract="0.74830957"
                           y3="1.68713"
                           yFract="0.2329478"
                           z3="0.09384"
                           zFract="0.01295681"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55101"
                           xFract="0.49030007"
                           y3="0.08817"
                           yFract="0.01217393"
                           z3="3.58498"
                           zFract="0.49499042"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58801"
                           xFract="0.49540878"
                           y3="1.87229"
                           yFract="0.25851347"
                           z3="5.42979"
                           zFract="0.74970963"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44393"
                           xFract="0.75166199"
                           y3="0.0052"
                           yFract="0.00071798"
                           z3="5.49806"
                           zFract="0.7591359"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38366"
                           xFract="0.74334031"
                           y3="1.86043"
                           yFract="0.25687592"
                           z3="3.59346"
                           zFract="0.49616128"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47378"
                           xFract="0.47963666"
                           y3="3.55662"
                           yFract="0.49107466"
                           z3="7.15073"
                           zFract="0.98732569"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55026"
                           xFract="0.49019651"
                           y3="5.52444"
                           yFract="0.76277828"
                           z3="1.82088"
                           zFract="0.25141511"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38769"
                           xFract="0.74389674"
                           y3="3.72976"
                           yFract="0.51498069"
                           z3="1.66484"
                           zFract="0.22987014"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32634"
                           xFract="0.73542594"
                           y3="5.5149"
                           yFract="0.76146106"
                           z3="7.22466"
                           zFract="0.99753346"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64357"
                           xFract="0.50308014"
                           y3="3.64843"
                           yFract="0.50375118"
                           z3="3.61075"
                           zFract="0.49854857"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6719"
                           xFract="0.50699176"
                           y3="5.49885"
                           yFract="0.75924498"
                           z3="5.30677"
                           zFract="0.73272384"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31753"
                           xFract="0.73420951"
                           y3="3.66028"
                           yFract="0.50538735"
                           z3="5.50937"
                           zFract="0.76069751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54286"
                           xFract="0.76532159"
                           y3="5.42616"
                           yFract="0.74920843"
                           z3="3.61815"
                           zFract="0.49957032"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2;s4;s1s3;s8s10;s7s9;s2s8s10s11;s7s9s12s13;s4s8s9s12s13s14;s3s7s10s11s13s14s15;s3;s8s11;;s18;s8s18;s4s8s15s21;s6s22;s6s18s21s22s23;s4s12s15s22;s3s11s16s17s19;s18s20s24s26;;s8s11s15s16s18s22s24s26s27;s7s12s16s25s28s29;s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.138">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03337"
                           xFract="0.00460751"
                           y3="7.15831"
                           yFract="0.98837229"
                           z3="0.09562"
                           zFract="0.01320258"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05663"
                           xFract="0.0078191"
                           y3="1.7533"
                           yFract="0.24208411"
                           z3="1.91249"
                           zFract="0.26406402"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8023"
                           xFract="0.24884971"
                           y3="7.1926"
                           yFract="0.99310682"
                           z3="1.80385"
                           zFract="0.24906372"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76662"
                           xFract="0.24392325"
                           y3="1.78533"
                           yFract="0.2465066"
                           z3="0.00415"
                           zFract="0.000573"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03003"
                           xFract="0.00414634"
                           y3="0.03545"
                           yFract="0.0048947"
                           z3="3.63089"
                           zFract="0.50132937"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21408"
                           xFract="0.99607264"
                           y3="1.75429"
                           yFract="0.24222081"
                           z3="5.41816"
                           zFract="0.74810384"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85144"
                           xFract="0.25563464"
                           y3="7.15722"
                           yFract="0.98822179"
                           z3="5.43058"
                           zFract="0.74981871"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91608"
                           xFract="0.2645597"
                           y3="1.9580"
                           yFract="0.27034774"
                           z3="3.59519"
                           zFract="0.49640015"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00478"
                           xFract="0.00065999"
                           y3="3.57634"
                           yFract="0.49379747"
                           z3="7.22954"
                           zFract="0.99820725"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07305"
                           xFract="0.01008626"
                           y3="5.39603"
                           yFract="0.74504827"
                           z3="1.7549"
                           zFract="0.24230503"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89798"
                           xFract="0.26206057"
                           y3="3.74371"
                           yFract="0.51690681"
                           z3="1.83566"
                           zFract="0.25345584"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90771"
                           xFract="0.26340403"
                           y3="5.40695"
                           yFract="0.74655603"
                           z3="7.1674"
                           zFract="0.98962737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05321"
                           xFract="0.00734689"
                           y3="3.57917"
                           yFract="0.49418821"
                           z3="3.67189"
                           zFract="0.50699038"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02486"
                           xFract="0.00343251"
                           y3="5.40178"
                           yFract="0.7458422"
                           z3="5.47323"
                           zFract="0.75570754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6935"
                           xFract="0.23382732"
                           y3="3.62407"
                           yFract="0.50038771"
                           z3="5.42746"
                           zFract="0.74938792"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75871"
                           xFract="0.24283109"
                           y3="5.30295"
                           yFract="0.7321964"
                           z3="3.66747"
                           zFract="0.5063801"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5977"
                           xFract="0.49674671"
                           y3="7.20621"
                           yFract="0.994986"
                           z3="0.03624"
                           zFract="0.00500378"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56413"
                           xFract="0.49211159"
                           y3="1.85639"
                           yFract="0.2563181"
                           z3="1.74028"
                           zFract="0.2402864"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62233"
                           xFract="0.77629429"
                           y3="7.19192"
                           yFract="0.99301293"
                           z3="1.87347"
                           zFract="0.2586764"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41765"
                           xFract="0.74803342"
                           y3="1.68847"
                           yFract="0.23313281"
                           z3="0.0928"
                           zFract="0.01281321"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55474"
                           xFract="0.49081508"
                           y3="0.08148"
                           yFract="0.01125022"
                           z3="3.58769"
                           zFract="0.4953646"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59494"
                           xFract="0.49636563"
                           y3="1.86411"
                           yFract="0.25738403"
                           z3="5.42841"
                           zFract="0.74951909"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44271"
                           xFract="0.75149354"
                           y3="0.0065"
                           yFract="0.00089748"
                           z3="5.48238"
                           zFract="0.75697091"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3818"
                           xFract="0.74308349"
                           y3="1.85534"
                           yFract="0.25617312"
                           z3="3.60163"
                           zFract="0.49728934"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48194"
                           xFract="0.48076334"
                           y3="3.55966"
                           yFract="0.4914944"
                           z3="7.15074"
                           zFract="0.98732707"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54759"
                           xFract="0.48982786"
                           y3="5.52466"
                           yFract="0.76280866"
                           z3="1.82115"
                           zFract="0.25145239"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38376"
                           xFract="0.74335411"
                           y3="3.73162"
                           yFract="0.51523751"
                           z3="1.66587"
                           zFract="0.23001235"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32954"
                           xFract="0.73586777"
                           y3="5.51078"
                           yFract="0.7608922"
                           z3="7.22546"
                           zFract="0.99764392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63747"
                           xFract="0.50223789"
                           y3="3.64787"
                           yFract="0.50367386"
                           z3="3.60866"
                           zFract="0.49826"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66941"
                           xFract="0.50664796"
                           y3="5.48509"
                           yFract="0.75734509"
                           z3="5.31422"
                           zFract="0.73375249"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31194"
                           xFract="0.73343768"
                           y3="3.65759"
                           yFract="0.50501593"
                           z3="5.51449"
                           zFract="0.76140445"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53082"
                           xFract="0.76365919"
                           y3="5.42971"
                           yFract="0.74969859"
                           z3="3.61841"
                           zFract="0.49960621"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;;;s2;;s1s3;s4s8s10;s7s9;s2s8s10s11;s7s9s12s13;s8s9s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;;s18;s8s18;s8s15s21;s6s21s22;s6s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s25;s8s11s15s16s18s22s24s26s27;s7s12s16s25s28s29;s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.139">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03766"
                           xFract="0.00519984"
                           y3="7.16262"
                           yFract="0.98896738"
                           z3="0.09925"
                           zFract="0.01370379"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05685"
                           xFract="0.00784947"
                           y3="1.75105"
                           yFract="0.24177345"
                           z3="1.90708"
                           zFract="0.26331704"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80676"
                           xFract="0.24946552"
                           y3="7.19226"
                           yFract="0.99305988"
                           z3="1.79992"
                           zFract="0.2485211"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76222"
                           xFract="0.24331573"
                           y3="1.78509"
                           yFract="0.24647347"
                           z3="0.01101"
                           zFract="0.00152019"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03349"
                           xFract="0.00462408"
                           y3="0.03068"
                           yFract="0.00423609"
                           z3="3.63736"
                           zFract="0.50222271"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22094"
                           xFract="0.99701982"
                           y3="1.76447"
                           yFract="0.24362639"
                           z3="5.41513"
                           zFract="0.74768548"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85043"
                           xFract="0.25549518"
                           y3="7.16261"
                           yFract="0.988966"
                           z3="5.4347"
                           zFract="0.75038757"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91174"
                           xFract="0.26396046"
                           y3="1.95195"
                           yFract="0.2695124"
                           z3="3.58766"
                           zFract="0.49536046"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0012"
                           xFract="0.00016569"
                           y3="3.58383"
                           yFract="0.49483164"
                           z3="7.22781"
                           zFract="0.99796839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07679"
                           xFract="0.01060266"
                           y3="5.39151"
                           yFract="0.74442418"
                           z3="1.76083"
                           zFract="0.24312381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89027"
                           xFract="0.26099603"
                           y3="3.73745"
                           yFract="0.51604247"
                           z3="1.8388"
                           zFract="0.25388939"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90076"
                           xFract="0.26244442"
                           y3="5.41141"
                           yFract="0.74717184"
                           z3="7.16967"
                           zFract="0.9899408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05214"
                           xFract="0.00719915"
                           y3="3.57933"
                           yFract="0.49421031"
                           z3="3.66771"
                           zFract="0.50641323"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02633"
                           xFract="0.00363547"
                           y3="5.40442"
                           yFract="0.74620671"
                           z3="5.47162"
                           zFract="0.75548524"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70747"
                           xFract="0.23575621"
                           y3="3.62686"
                           yFract="0.50077293"
                           z3="5.42198"
                           zFract="0.74863128"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76706"
                           xFract="0.243984"
                           y3="5.31216"
                           yFract="0.73346806"
                           z3="3.66666"
                           zFract="0.50626826"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59898"
                           xFract="0.49692345"
                           y3="7.20719"
                           yFract="0.99512131"
                           z3="0.03551"
                           zFract="0.00490299"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56766"
                           xFract="0.49259899"
                           y3="1.85988"
                           yFract="0.25679998"
                           z3="1.73584"
                           zFract="0.23967335"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.6104"
                           xFract="0.77464707"
                           y3="7.19566"
                           yFract="0.99352933"
                           z3="1.87372"
                           zFract="0.25871091"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41602"
                           xFract="0.74780836"
                           y3="1.6905"
                           yFract="0.2334131"
                           z3="0.09144"
                           zFract="0.01262543"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55888"
                           xFract="0.4913867"
                           y3="0.07471"
                           yFract="0.01031546"
                           z3="3.59035"
                           zFract="0.49573187"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60168"
                           xFract="0.49729625"
                           y3="1.85545"
                           yFract="0.25618831"
                           z3="5.42718"
                           zFract="0.74934926"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44146"
                           xFract="0.75132095"
                           y3="0.0079"
                           yFract="0.00109078"
                           z3="5.46667"
                           zFract="0.75480178"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38022"
                           xFract="0.74286533"
                           y3="1.85041"
                           yFract="0.25549242"
                           z3="3.60945"
                           zFract="0.49836908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49064"
                           xFract="0.48196457"
                           y3="3.56308"
                           yFract="0.49196661"
                           z3="7.15131"
                           zFract="0.98740577"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54603"
                           xFract="0.48961246"
                           y3="5.52445"
                           yFract="0.76277966"
                           z3="1.82181"
                           zFract="0.25154352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38004"
                           xFract="0.74284048"
                           y3="3.73278"
                           yFract="0.51539767"
                           z3="1.66753"
                           zFract="0.23024156"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33314"
                           xFract="0.73636484"
                           y3="5.50626"
                           yFract="0.76026811"
                           z3="7.22634"
                           zFract="0.99776542"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63221"
                           xFract="0.50151163"
                           y3="3.64767"
                           yFract="0.50364624"
                           z3="3.60659"
                           zFract="0.49797419"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66677"
                           xFract="0.50628344"
                           y3="5.47167"
                           yFract="0.75549215"
                           z3="5.3217"
                           zFract="0.73478528"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30763"
                           xFract="0.73284258"
                           y3="3.65462"
                           yFract="0.50460585"
                           z3="5.51913"
                           zFract="0.76204511"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5189"
                           xFract="0.76201335"
                           y3="5.43298"
                           yFract="0.75015009"
                           z3="3.61863"
                           zFract="0.49963659"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;;;s2s5;;s1s3;s4s8s10;s7s9;s2s8s10s11;s7s9s12s13;s8s9s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;;s18;s8s18;s8s15s21;s6s21s22;s6s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s25;s8s11s15s16s18s22s24s26s27;s7s12s16s25s28s29;s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.140">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04177"
                           xFract="0.00576733"
                           y3="7.16726"
                           yFract="0.98960804"
                           z3="0.10158"
                           zFract="0.0140255"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0569"
                           xFract="0.00785638"
                           y3="1.74988"
                           yFract="0.2416119"
                           z3="1.90129"
                           zFract="0.2625176"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81102"
                           xFract="0.25005371"
                           y3="7.19238"
                           yFract="0.99307645"
                           z3="1.79654"
                           zFract="0.24805441"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75788"
                           xFract="0.24271649"
                           y3="1.78473"
                           yFract="0.24642376"
                           z3="0.01746"
                           zFract="0.00241076"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03722"
                           xFract="0.00513909"
                           y3="0.02571"
                           yFract="0.00354987"
                           z3="3.64409"
                           zFract="0.50315194"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22758"
                           xFract="0.99793663"
                           y3="1.77437"
                           yFract="0.24499332"
                           z3="5.4125"
                           zFract="0.74732234"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84914"
                           xFract="0.25531707"
                           y3="7.1686"
                           yFract="0.98979306"
                           z3="5.43851"
                           zFract="0.75091363"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90691"
                           xFract="0.26329357"
                           y3="1.94501"
                           yFract="0.26855417"
                           z3="3.58065"
                           zFract="0.49439256"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24005"
                           xFract="0.99965841"
                           y3="3.59102"
                           yFract="0.49582438"
                           z3="7.22643"
                           zFract="0.99777785"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08001"
                           xFract="0.01104725"
                           y3="5.3868"
                           yFract="0.74377386"
                           z3="1.76691"
                           zFract="0.24396329"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88221"
                           xFract="0.25988316"
                           y3="3.73048"
                           yFract="0.5150801"
                           z3="1.84111"
                           zFract="0.25420834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89351"
                           xFract="0.26144339"
                           y3="5.41572"
                           yFract="0.74776694"
                           z3="7.17212"
                           zFract="0.99027908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04986"
                           xFract="0.00688434"
                           y3="3.57953"
                           yFract="0.49423792"
                           z3="3.66309"
                           zFract="0.50577533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02705"
                           xFract="0.00373489"
                           y3="5.40732"
                           yFract="0.74660712"
                           z3="5.47011"
                           zFract="0.75527675"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72177"
                           xFract="0.23773066"
                           y3="3.6291"
                           yFract="0.50108222"
                           z3="5.41709"
                           zFract="0.7479561"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77535"
                           xFract="0.24512863"
                           y3="5.32237"
                           yFract="0.73487779"
                           z3="3.66574"
                           zFract="0.50614123"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60027"
                           xFract="0.49710156"
                           y3="7.20882"
                           yFract="0.99534637"
                           z3="0.03446"
                           zFract="0.00475801"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57153"
                           xFract="0.49313333"
                           y3="1.8629"
                           yFract="0.25721696"
                           z3="1.73193"
                           zFract="0.23913348"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5974"
                           xFract="0.77285212"
                           y3="7.19936"
                           yFract="0.9940402"
                           z3="1.87396"
                           zFract="0.25874405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4148"
                           xFract="0.74763991"
                           y3="1.69315"
                           yFract="0.233779"
                           z3="0.08974"
                           zFract="0.01239071"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56339"
                           xFract="0.49200942"
                           y3="0.06789"
                           yFract="0.0093738"
                           z3="3.59293"
                           zFract="0.4960881"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60817"
                           xFract="0.49819234"
                           y3="1.84639"
                           yFract="0.25493737"
                           z3="5.4261"
                           zFract="0.74920014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44022"
                           xFract="0.75114974"
                           y3="0.00936"
                           yFract="0.00129237"
                           z3="5.45107"
                           zFract="0.75264783"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37892"
                           xFract="0.74268584"
                           y3="1.84568"
                           yFract="0.25483934"
                           z3="3.61686"
                           zFract="0.4993922"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49973"
                           xFract="0.48321966"
                           y3="3.56684"
                           yFract="0.49248577"
                           z3="7.15245"
                           zFract="0.98756318"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54554"
                           xFract="0.48954481"
                           y3="5.52379"
                           yFract="0.76268853"
                           z3="1.82278"
                           zFract="0.25167745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37654"
                           xFract="0.74235722"
                           y3="3.73327"
                           yFract="0.51546533"
                           z3="1.6698"
                           zFract="0.23055498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33714"
                           xFract="0.73691713"
                           y3="5.50146"
                           yFract="0.75960535"
                           z3="7.22726"
                           zFract="0.99789245"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62778"
                           xFract="0.50089996"
                           y3="3.64774"
                           yFract="0.50365591"
                           z3="3.60455"
                           zFract="0.49769252"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66394"
                           xFract="0.5058927"
                           y3="5.45868"
                           yFract="0.75369857"
                           z3="5.32923"
                           zFract="0.73582497"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3046"
                           xFract="0.73242422"
                           y3="3.65137"
                           yFract="0.50415711"
                           z3="5.52324"
                           zFract="0.76261259"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50716"
                           xFract="0.76039237"
                           y3="5.43593"
                           yFract="0.7505574"
                           z3="3.61879"
                           zFract="0.49965868"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;;;s2s5;s6;s1s3;s4s8s10;s7;s2s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;;s18;s8s18;s8s15s21;s6s21s22;s6s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s6s9s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.141">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04562"
                           xFract="0.00629891"
                           y3="7.17217"
                           yFract="0.99028598"
                           z3="0.1027"
                           zFract="0.01418014"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05671"
                           xFract="0.00783014"
                           y3="1.7497"
                           yFract="0.24158705"
                           z3="1.8952"
                           zFract="0.26167673"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81506"
                           xFract="0.25061153"
                           y3="7.19295"
                           yFract="0.99315515"
                           z3="1.79372"
                           zFract="0.24766504"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75364"
                           xFract="0.24213106"
                           y3="1.78435"
                           yFract="0.24637129"
                           z3="0.02344"
                           zFract="0.00323644"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04115"
                           xFract="0.00568172"
                           y3="0.02058"
                           yFract="0.00284155"
                           z3="3.65095"
                           zFract="0.50409912"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23396"
                           xFract="0.99881754"
                           y3="1.78396"
                           yFract="0.24631744"
                           z3="5.41028"
                           zFract="0.74701582"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8476"
                           xFract="0.25510444"
                           y3="7.17516"
                           yFract="0.99069882"
                           z3="5.44199"
                           zFract="0.75139413"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90165"
                           xFract="0.2625673"
                           y3="1.9372"
                           yFract="0.26747581"
                           z3="3.57418"
                           zFract="0.49349923"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23633"
                           xFract="0.99914477"
                           y3="3.59792"
                           yFract="0.49677709"
                           z3="7.22535"
                           zFract="0.99762873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08264"
                           xFract="0.01141039"
                           y3="5.3820"
                           yFract="0.7431111"
                           z3="1.77315"
                           zFract="0.24482487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87386"
                           xFract="0.25873024"
                           y3="3.72286"
                           yFract="0.51402798"
                           z3="1.8426"
                           zFract="0.25441407"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88601"
                           xFract="0.26040784"
                           y3="5.41983"
                           yFract="0.74833442"
                           z3="7.17475"
                           zFract="0.99064221"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04648"
                           xFract="0.00641765"
                           y3="3.57982"
                           yFract="0.49427796"
                           z3="3.6581"
                           zFract="0.50508635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02707"
                           xFract="0.00373765"
                           y3="5.41043"
                           yFract="0.74703653"
                           z3="5.46866"
                           zFract="0.75507655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73631"
                           xFract="0.23973825"
                           y3="3.6308"
                           yFract="0.50131694"
                           z3="5.41277"
                           zFract="0.74735962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7835"
                           xFract="0.24625393"
                           y3="5.3335"
                           yFract="0.73641454"
                           z3="3.6647"
                           zFract="0.50599763"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6016"
                           xFract="0.4972852"
                           y3="7.21104"
                           yFract="0.9956529"
                           z3="0.03311"
                           zFract="0.00457161"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57569"
                           xFract="0.49370772"
                           y3="1.86547"
                           yFract="0.25757181"
                           z3="1.72857"
                           zFract="0.23866956"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58349"
                           xFract="0.77093152"
                           y3="7.20299"
                           yFract="0.99454141"
                           z3="1.87418"
                           zFract="0.25877443"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4140"
                           xFract="0.74752945"
                           y3="1.69635"
                           yFract="0.23422083"
                           z3="0.08767"
                           zFract="0.0121049"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5682"
                           xFract="0.49267355"
                           y3="0.06103"
                           yFract="0.00842662"
                           z3="3.59545"
                           zFract="0.49643605"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61433"
                           xFract="0.49904288"
                           y3="1.83699"
                           yFract="0.25363948"
                           z3="5.4252"
                           zFract="0.74907587"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43898"
                           xFract="0.75097853"
                           y3="0.01084"
                           yFract="0.00149672"
                           z3="5.4357"
                           zFract="0.75052565"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37793"
                           xFract="0.74254914"
                           y3="1.84118"
                           yFract="0.254218"
                           z3="3.62384"
                           zFract="0.50035595"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50908"
                           xFract="0.48451065"
                           y3="3.57092"
                           yFract="0.49304911"
                           z3="7.15416"
                           zFract="0.98779928"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54605"
                           xFract="0.48961522"
                           y3="5.52265"
                           yFract="0.76253113"
                           z3="1.8240"
                           zFract="0.2518459"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3733"
                           xFract="0.74190986"
                           y3="3.73309"
                           yFract="0.51544047"
                           z3="1.6727"
                           zFract="0.2309554"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34152"
                           xFract="0.73752189"
                           y3="5.49649"
                           yFract="0.75891913"
                           z3="7.2282"
                           zFract="0.99802224"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62415"
                           xFract="0.50039876"
                           y3="3.64802"
                           yFract="0.50369457"
                           z3="3.60255"
                           zFract="0.49741637"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66094"
                           xFract="0.50547848"
                           y3="5.44618"
                           yFract="0.75197265"
                           z3="5.33682"
                           zFract="0.73687295"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30287"
                           xFract="0.73218535"
                           y3="3.64786"
                           yFract="0.50367248"
                           z3="5.52678"
                           zFract="0.76310137"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49562"
                           xFract="0.758799"
                           y3="5.43857"
                           yFract="0.75092192"
                           z3="3.61891"
                           zFract="0.49967525"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;;;s2s5;s6;s1s3;s2s4s8s10;s7;s2s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;;s18;s8s18;s8s15s21;s6s21s22;s6s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s6s9s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.142">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04911"
                           xFract="0.00678079"
                           y3="7.17729"
                           yFract="0.99099292"
                           z3="0.10266"
                           zFract="0.01417462"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05623"
                           xFract="0.00776387"
                           y3="1.75043"
                           yFract="0.24168784"
                           z3="1.88888"
                           zFract="0.26080411"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81889"
                           xFract="0.25114035"
                           y3="7.19396"
                           yFract="0.9932946"
                           z3="1.79149"
                           zFract="0.24735714"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74957"
                           xFract="0.2415691"
                           y3="1.78402"
                           yFract="0.24632573"
                           z3="0.02893"
                           zFract="0.00399446"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04522"
                           xFract="0.00624368"
                           y3="0.01534"
                           yFract="0.00211805"
                           z3="3.65782"
                           zFract="0.50504769"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24009"
                           xFract="0.99966393"
                           y3="1.79324"
                           yFract="0.24759877"
                           z3="5.40845"
                           zFract="0.74676315"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84586"
                           xFract="0.25486419"
                           y3="7.18223"
                           yFract="0.991675"
                           z3="5.44517"
                           zFract="0.7518332"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89606"
                           xFract="0.26179547"
                           y3="1.92859"
                           yFract="0.266287"
                           z3="3.56827"
                           zFract="0.49268321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2326"
                           xFract="0.99862976"
                           y3="3.60451"
                           yFract="0.49768699"
                           z3="7.22453"
                           zFract="0.99751551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08465"
                           xFract="0.01168791"
                           y3="5.37722"
                           yFract="0.74245111"
                           z3="1.77953"
                           zFract="0.24570578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86531"
                           xFract="0.25754972"
                           y3="3.71467"
                           yFract="0.51289716"
                           z3="1.8433"
                           zFract="0.25451072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87834"
                           xFract="0.25934881"
                           y3="5.42368"
                           yFract="0.748866"
                           z3="7.17756"
                           zFract="0.9910302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04209"
                           xFract="0.00581151"
                           y3="3.58025"
                           yFract="0.49433733"
                           z3="3.65282"
                           zFract="0.50435732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02643"
                           xFract="0.00364928"
                           y3="5.41371"
                           yFract="0.74748941"
                           z3="5.46724"
                           zFract="0.75488048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75098"
                           xFract="0.24176378"
                           y3="3.63199"
                           yFract="0.50148125"
                           z3="5.40899"
                           zFract="0.7468377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79147"
                           xFract="0.24735438"
                           y3="5.34542"
                           yFract="0.73806038"
                           z3="3.66357"
                           zFract="0.50584161"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60299"
                           xFract="0.49747712"
                           y3="7.21378"
                           yFract="0.99603122"
                           z3="0.03144"
                           zFract="0.00434103"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58013"
                           xFract="0.49432076"
                           y3="1.86757"
                           yFract="0.25786176"
                           z3="1.72579"
                           zFract="0.23828571"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56883"
                           xFract="0.76890736"
                           y3="7.20654"
                           yFract="0.99503157"
                           z3="1.87439"
                           zFract="0.25880342"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41365"
                           xFract="0.74748113"
                           y3="1.70007"
                           yFract="0.23473447"
                           z3="0.08522"
                           zFract="0.01176662"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57324"
                           xFract="0.49336944"
                           y3="0.05415"
                           yFract="0.00747668"
                           z3="3.59789"
                           zFract="0.49677295"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6201"
                           xFract="0.49983956"
                           y3="1.82733"
                           yFract="0.25230569"
                           z3="5.42449"
                           zFract="0.74897784"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43778"
                           xFract="0.75081284"
                           y3="0.0123"
                           yFract="0.0016983"
                           z3="5.42068"
                           zFract="0.74845178"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37725"
                           xFract="0.74245525"
                           y3="1.83693"
                           yFract="0.25363119"
                           z3="3.63035"
                           zFract="0.50125481"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51855"
                           xFract="0.4858182"
                           y3="3.57527"
                           yFract="0.49364973"
                           z3="7.15644"
                           zFract="0.98811409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54749"
                           xFract="0.48981405"
                           y3="5.52101"
                           yFract="0.76230469"
                           z3="1.82542"
                           zFract="0.25204197"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37032"
                           xFract="0.74149841"
                           y3="3.73227"
                           yFract="0.51532725"
                           z3="1.67622"
                           zFract="0.23144141"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34628"
                           xFract="0.73817912"
                           y3="5.49146"
                           yFract="0.75822462"
                           z3="7.22914"
                           zFract="0.99815203"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62129"
                           xFract="0.50000387"
                           y3="3.64844"
                           yFract="0.50375256"
                           z3="3.60056"
                           zFract="0.4971416"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65775"
                           xFract="0.50503802"
                           y3="5.43427"
                           yFract="0.7503282"
                           z3="5.34449"
                           zFract="0.73793197"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30245"
                           xFract="0.73212736"
                           y3="3.6441"
                           yFract="0.50315332"
                           z3="5.5297"
                           zFract="0.76350455"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48434"
                           xFract="0.75724154"
                           y3="5.44087"
                           yFract="0.75123949"
                           z3="3.61897"
                           zFract="0.49968354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;;;s2s5;s6;s1s3;s2s4s8s10;s7;s2s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;;s18;s8s18;s8s15s21;s6s21s22;s6s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s6s9s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.143">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05217"
                           xFract="0.00720329"
                           y3="7.18256"
                           yFract="0.99172057"
                           z3="0.10156"
                           zFract="0.01402274"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05541"
                           xFract="0.00765065"
                           y3="1.75198"
                           yFract="0.24190186"
                           z3="1.88242"
                           zFract="0.25991215"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82249"
                           xFract="0.25163741"
                           y3="7.1954"
                           yFract="0.99349343"
                           z3="1.78984"
                           zFract="0.24712932"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74573"
                           xFract="0.2410389"
                           y3="1.78381"
                           yFract="0.24629673"
                           z3="0.03391"
                           zFract="0.00468207"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04938"
                           xFract="0.00681807"
                           y3="0.01003"
                           yFract="0.00138488"
                           z3="3.66459"
                           zFract="0.50598244"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00342"
                           xFract="0.00047221"
                           y3="1.80219"
                           yFract="0.24883452"
                           z3="5.40701"
                           zFract="0.74656432"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84397"
                           xFract="0.25460323"
                           y3="7.18978"
                           yFract="0.99271746"
                           z3="5.44806"
                           zFract="0.75223223"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89019"
                           xFract="0.26098498"
                           y3="1.91921"
                           yFract="0.26499187"
                           z3="3.56295"
                           zFract="0.49194866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22889"
                           xFract="0.99811751"
                           y3="3.6108"
                           yFract="0.49855548"
                           z3="7.22394"
                           zFract="0.99743404"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08601"
                           xFract="0.01187569"
                           y3="5.37257"
                           yFract="0.74180907"
                           z3="1.78602"
                           zFract="0.24660188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85663"
                           xFract="0.25635124"
                           y3="3.70599"
                           yFract="0.51169868"
                           z3="1.84322"
                           zFract="0.25449967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87054"
                           xFract="0.25827184"
                           y3="5.42724"
                           yFract="0.74935754"
                           z3="7.18053"
                           zFract="0.99144028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03679"
                           xFract="0.00507972"
                           y3="3.58085"
                           yFract="0.49442018"
                           z3="3.64731"
                           zFract="0.50359654"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02518"
                           xFract="0.00347669"
                           y3="5.41708"
                           yFract="0.74795472"
                           z3="5.46583"
                           zFract="0.7546858"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76568"
                           xFract="0.24379346"
                           y3="3.63269"
                           yFract="0.5015779"
                           z3="5.40571"
                           zFract="0.74638482"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79922"
                           xFract="0.24842444"
                           y3="5.3580"
                           yFract="0.73979734"
                           z3="3.66233"
                           zFract="0.5056704"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60446"
                           xFract="0.49768009"
                           y3="7.21694"
                           yFract="0.99646753"
                           z3="0.02947"
                           zFract="0.00406902"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58481"
                           xFract="0.49496695"
                           y3="1.86923"
                           yFract="0.25809096"
                           z3="1.7236"
                           zFract="0.23798333"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55358"
                           xFract="0.76680174"
                           y3="7.21001"
                           yFract="0.99551068"
                           z3="1.87457"
                           zFract="0.25882828"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41376"
                           xFract="0.74749631"
                           y3="1.70424"
                           yFract="0.23531023"
                           z3="0.08238"
                           zFract="0.01137449"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57846"
                           xFract="0.49409018"
                           y3="0.0473"
                           yFract="0.00653087"
                           z3="3.60025"
                           zFract="0.4970988"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62544"
                           xFract="0.50057687"
                           y3="1.8175"
                           yFract="0.25094843"
                           z3="5.42399"
                           zFract="0.74890881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43662"
                           xFract="0.75065267"
                           y3="0.01371"
                           yFract="0.00189299"
                           z3="5.40612"
                           zFract="0.74644143"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37691"
                           xFract="0.74240831"
                           y3="1.83296"
                           yFract="0.25308304"
                           z3="3.63633"
                           zFract="0.50208049"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52803"
                           xFract="0.48712714"
                           y3="3.57984"
                           yFract="0.49428072"
                           z3="7.15929"
                           zFract="0.9885076"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54978"
                           xFract="0.49013024"
                           y3="5.51888"
                           yFract="0.76201059"
                           z3="1.82695"
                           zFract="0.25225322"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36765"
                           xFract="0.74112975"
                           y3="3.73082"
                           yFract="0.51512705"
                           z3="1.68038"
                           zFract="0.2320158"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35139"
                           xFract="0.73888468"
                           y3="5.48646"
                           yFract="0.75753425"
                           z3="7.23006"
                           zFract="0.99827905"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61916"
                           xFract="0.49970977"
                           y3="3.64894"
                           yFract="0.5038216"
                           z3="3.5986"
                           zFract="0.49687098"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65438"
                           xFract="0.50457272"
                           y3="5.4230"
                           yFract="0.74877211"
                           z3="5.35224"
                           zFract="0.73900204"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30331"
                           xFract="0.73224611"
                           y3="3.64008"
                           yFract="0.50259827"
                           z3="5.53197"
                           zFract="0.76381797"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47336"
                           xFract="0.75572549"
                           y3="5.44282"
                           yFract="0.75150873"
                           z3="3.61898"
                           zFract="0.49968492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;;s2s5s6;;s1s3;s2s4s8s10;s7;s2s6s8s10s11;s7s12s13;s6s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s17;s18;s8s18;s8s15s21;s21s22;s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s9s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.144">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05472"
                           xFract="0.00755538"
                           y3="7.18792"
                           yFract="0.99246064"
                           z3="0.09947"
                           zFract="0.01373416"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05418"
                           xFract="0.00748082"
                           y3="1.75427"
                           yFract="0.24221804"
                           z3="1.87587"
                           zFract="0.25900777"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82588"
                           xFract="0.25210548"
                           y3="7.19723"
                           yFract="0.9937461"
                           z3="1.78878"
                           zFract="0.24698296"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74217"
                           xFract="0.24054736"
                           y3="1.78378"
                           yFract="0.24629259"
                           z3="0.03834"
                           zFract="0.00529373"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05356"
                           xFract="0.00739521"
                           y3="0.0047"
                           yFract="0.00064895"
                           z3="3.67114"
                           zFract="0.50688683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00899"
                           xFract="0.00124128"
                           y3="1.81081"
                           yFract="0.25002472"
                           z3="5.40595"
                           zFract="0.74641796"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84197"
                           xFract="0.25432708"
                           y3="7.19773"
                           yFract="0.99381514"
                           z3="5.45067"
                           zFract="0.7525926"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88412"
                           xFract="0.26014688"
                           y3="1.90915"
                           yFract="0.26360285"
                           z3="3.55823"
                           zFract="0.49129696"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22526"
                           xFract="0.9976163"
                           y3="3.61676"
                           yFract="0.49937839"
                           z3="7.22354"
                           zFract="0.99737881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08671"
                           xFract="0.01197235"
                           y3="5.36815"
                           yFract="0.74119879"
                           z3="1.79262"
                           zFract="0.24751316"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8479"
                           xFract="0.25514586"
                           y3="3.69691"
                           yFract="0.51044498"
                           z3="1.84243"
                           zFract="0.2543906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86269"
                           xFract="0.25718796"
                           y3="5.43048"
                           yFract="0.7498049"
                           z3="7.18366"
                           zFract="0.99187245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03069"
                           xFract="0.00423747"
                           y3="3.58166"
                           yFract="0.49453202"
                           z3="3.64165"
                           zFract="0.50281504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02338"
                           xFract="0.00322816"
                           y3="5.4205"
                           yFract="0.74842693"
                           z3="5.4644"
                           zFract="0.75448835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7803"
                           xFract="0.2458121"
                           y3="3.63294"
                           yFract="0.50161242"
                           z3="5.40288"
                           zFract="0.74599408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80671"
                           xFract="0.24945861"
                           y3="5.37111"
                           yFract="0.74160748"
                           z3="3.66101"
                           zFract="0.50548814"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60603"
                           xFract="0.49789687"
                           y3="7.22047"
                           yFract="0.99695493"
                           z3="0.0272"
                           zFract="0.0037556"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58969"
                           xFract="0.49564075"
                           y3="1.87043"
                           yFract="0.25825665"
                           z3="1.72202"
                           zFract="0.23776518"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53789"
                           xFract="0.76463537"
                           y3="7.21339"
                           yFract="0.99597737"
                           z3="1.87471"
                           zFract="0.25884761"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41435"
                           xFract="0.74757778"
                           y3="1.70882"
                           yFract="0.23594261"
                           z3="0.07913"
                           zFract="0.01092575"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58379"
                           xFract="0.49482611"
                           y3="0.04047"
                           yFract="0.00558783"
                           z3="3.60254"
                           zFract="0.49741499"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63028"
                           xFract="0.50124515"
                           y3="1.80757"
                           yFract="0.24957736"
                           z3="5.42371"
                           zFract="0.74887015"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43554"
                           xFract="0.75050355"
                           y3="0.01502"
                           yFract="0.00207386"
                           z3="5.39215"
                           zFract="0.74451255"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37692"
                           xFract="0.74240969"
                           y3="1.8293"
                           yFract="0.25257769"
                           z3="3.64176"
                           zFract="0.50283023"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53743"
                           xFract="0.48842503"
                           y3="3.58459"
                           yFract="0.49493657"
                           z3="7.1627"
                           zFract="0.98897843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55284"
                           xFract="0.49055274"
                           y3="5.51625"
                           yFract="0.76164746"
                           z3="1.82854"
                           zFract="0.25247276"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3653"
                           xFract="0.74080528"
                           y3="3.72877"
                           yFract="0.514844"
                           z3="1.68515"
                           zFract="0.23267441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35684"
                           xFract="0.73963718"
                           y3="5.48157"
                           yFract="0.75685907"
                           z3="7.23095"
                           zFract="0.99840194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6177"
                           xFract="0.49950818"
                           y3="3.64944"
                           yFract="0.50389063"
                           z3="3.59666"
                           zFract="0.49660312"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65084"
                           xFract="0.50408394"
                           y3="5.41245"
                           yFract="0.74731544"
                           z3="5.36006"
                           zFract="0.74008177"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30543"
                           xFract="0.73253882"
                           y3="3.63581"
                           yFract="0.50200869"
                           z3="5.53354"
                           zFract="0.76403475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46271"
                           xFract="0.75425501"
                           y3="5.44442"
                           yFract="0.75172965"
                           z3="3.61894"
                           zFract="0.49967939"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
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                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;;s2s5s6;;s1s3;s2s4s8s10;s7;s2s6s8s10s11;s7s12s13;s6s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s17;s18;s8s18;s8s15s21;s21s22;s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s9s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.145">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0567"
                           xFract="0.00782876"
                           y3="7.19333"
                           yFract="0.99320762"
                           z3="0.09648"
                           zFract="0.01332132"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05252"
                           xFract="0.00725162"
                           y3="1.7572"
                           yFract="0.2426226"
                           z3="1.8693"
                           zFract="0.25810063"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82904"
                           xFract="0.25254179"
                           y3="7.19942"
                           yFract="0.99404848"
                           z3="1.78829"
                           zFract="0.2469153"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73896"
                           xFract="0.24010414"
                           y3="1.78398"
                           yFract="0.24632021"
                           z3="0.0422"
                           zFract="0.0058267"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05772"
                           xFract="0.0079696"
                           y3="7.24193"
                           yFract="0.99991798"
                           z3="3.67737"
                           zFract="0.50774702"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01428"
                           xFract="0.00197169"
                           y3="1.8191"
                           yFract="0.25116934"
                           z3="5.40525"
                           zFract="0.74632131"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83989"
                           xFract="0.25403989"
                           y3="7.20604"
                           yFract="0.99496253"
                           z3="5.45303"
                           zFract="0.75291846"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87791"
                           xFract="0.25928944"
                           y3="1.89846"
                           yFract="0.26212685"
                           z3="3.55411"
                           zFract="0.49072809"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22172"
                           xFract="0.99712752"
                           y3="3.62241"
                           yFract="0.50015851"
                           z3="7.2233"
                           zFract="0.99734568"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08671"
                           xFract="0.01197235"
                           y3="5.36407"
                           yFract="0.74063545"
                           z3="1.79928"
                           zFract="0.24843273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83919"
                           xFract="0.25394324"
                           y3="3.68751"
                           yFract="0.50914709"
                           z3="1.84096"
                           zFract="0.25418763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85483"
                           xFract="0.25610271"
                           y3="5.43337"
                           yFract="0.75020393"
                           z3="7.18694"
                           zFract="0.99232533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0239"
                           xFract="0.00329995"
                           y3="3.58268"
                           yFract="0.49467285"
                           z3="3.63592"
                           zFract="0.50202388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02108"
                           xFract="0.00291059"
                           y3="5.42392"
                           yFract="0.74889914"
                           z3="5.46293"
                           zFract="0.75428538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79474"
                           xFract="0.24780588"
                           y3="3.63275"
                           yFract="0.50158619"
                           z3="5.40048"
                           zFract="0.7456627"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81389"
                           xFract="0.25044998"
                           y3="5.38461"
                           yFract="0.74347147"
                           z3="3.6596"
                           zFract="0.50529346"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60771"
                           xFract="0.49812883"
                           y3="7.22428"
                           yFract="0.99748099"
                           z3="0.02466"
                           zFract="0.00340489"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59474"
                           xFract="0.49633802"
                           y3="1.8712"
                           yFract="0.25836297"
                           z3="1.72105"
                           zFract="0.23763125"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52191"
                           xFract="0.76242895"
                           y3="7.21669"
                           yFract="0.99643301"
                           z3="1.8748"
                           zFract="0.25886003"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41542"
                           xFract="0.74772552"
                           y3="1.71376"
                           yFract="0.23662469"
                           z3="0.07549"
                           zFract="0.01042316"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58917"
                           xFract="0.49556895"
                           y3="0.03373"
                           yFract="0.00465722"
                           z3="3.60476"
                           zFract="0.49772151"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63461"
                           xFract="0.501843"
                           y3="1.79765"
                           yFract="0.24820767"
                           z3="5.42366"
                           zFract="0.74886324"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43455"
                           xFract="0.75036686"
                           y3="0.0162"
                           yFract="0.00223679"
                           z3="5.37886"
                           zFract="0.74267755"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37728"
                           xFract="0.7424594"
                           y3="1.82598"
                           yFract="0.25211929"
                           z3="3.6466"
                           zFract="0.5034985"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54666"
                           xFract="0.48969945"
                           y3="3.58948"
                           yFract="0.49561175"
                           z3="7.16667"
                           zFract="0.98952658"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55658"
                           xFract="0.49106914"
                           y3="5.51312"
                           yFract="0.76121529"
                           z3="1.83011"
                           zFract="0.25268953"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3633"
                           xFract="0.74052913"
                           y3="3.72613"
                           yFract="0.51447948"
                           z3="1.69053"
                           zFract="0.23341725"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36261"
                           xFract="0.74043386"
                           y3="5.47688"
                           yFract="0.75621151"
                           z3="7.23181"
                           zFract="0.99852068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61687"
                           xFract="0.49939358"
                           y3="3.64989"
                           yFract="0.50395277"
                           z3="3.59474"
                           zFract="0.49633802"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64715"
                           xFract="0.50357444"
                           y3="5.40267"
                           yFract="0.74596508"
                           z3="5.36798"
                           zFract="0.74117531"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30877"
                           xFract="0.73299999"
                           y3="3.63132"
                           yFract="0.50138874"
                           z3="5.5344"
                           zFract="0.76415349"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45244"
                           xFract="0.75283699"
                           y3="5.44565"
                           yFract="0.75189948"
                           z3="3.61885"
                           zFract="0.49966697"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s5;s2s6;;s1s3s5;s2s4s8s10;s7;s2s6s8s10s11;s5s7s12s13;s6s8s12s13s14;s3s5s7s10s11s13s14s15;s3;s4s8s11;s17;s18;s8s18;s8s15s21;s21s22;s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s9s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.146">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05805"
                           xFract="0.00801516"
                           y3="7.19874"
                           yFract="0.99395459"
                           z3="0.09267"
                           zFract="0.01279526"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05035"
                           xFract="0.006952"
                           y3="1.7607"
                           yFract="0.24310586"
                           z3="1.86277"
                           zFract="0.25719901"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83197"
                           xFract="0.25294635"
                           y3="7.20194"
                           yFract="0.99439643"
                           z3="1.78835"
                           zFract="0.24692359"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73614"
                           xFract="0.23971477"
                           y3="1.78446"
                           yFract="0.24638648"
                           z3="0.04549"
                           zFract="0.00628096"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06178"
                           xFract="0.00853018"
                           y3="7.23671"
                           yFract="0.99919724"
                           z3="3.68319"
                           zFract="0.50855061"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01927"
                           xFract="0.00266067"
                           y3="1.82706"
                           yFract="0.25226841"
                           z3="5.4049"
                           zFract="0.74627298"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83777"
                           xFract="0.25374717"
                           y3="7.21463"
                           yFract="0.99614858"
                           z3="5.45515"
                           zFract="0.75321117"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87163"
                           xFract="0.25842234"
                           y3="1.88724"
                           yFract="0.26057767"
                           z3="3.55061"
                           zFract="0.49024484"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21831"
                           xFract="0.99665669"
                           y3="3.62773"
                           yFract="0.50089306"
                           z3="7.2232"
                           zFract="0.99733187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08601"
                           xFract="0.01187569"
                           y3="5.3604"
                           yFract="0.74012872"
                           z3="1.80598"
                           zFract="0.24935782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83056"
                           xFract="0.25275167"
                           y3="3.67786"
                           yFract="0.50781468"
                           z3="1.83887"
                           zFract="0.25389906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84701"
                           xFract="0.25502297"
                           y3="5.43591"
                           yFract="0.75055464"
                           z3="7.19038"
                           zFract="0.9928003"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01651"
                           xFract="0.00227959"
                           y3="3.58395"
                           yFract="0.4948482"
                           z3="3.63018"
                           zFract="0.50123134"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01834"
                           xFract="0.00253227"
                           y3="5.42729"
                           yFract="0.74936445"
                           z3="5.46141"
                           zFract="0.75407551"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8089"
                           xFract="0.24976099"
                           y3="3.63216"
                           yFract="0.50150472"
                           z3="5.39843"
                           zFract="0.74537965"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82074"
                           xFract="0.25139578"
                           y3="5.39837"
                           yFract="0.74537137"
                           z3="3.65812"
                           zFract="0.50508911"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6095"
                           xFract="0.49837598"
                           y3="7.22828"
                           yFract="0.99803328"
                           z3="0.02184"
                           zFract="0.00301552"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59992"
                           xFract="0.49705324"
                           y3="1.87153"
                           yFract="0.25840853"
                           z3="1.72071"
                           zFract="0.2375843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50577"
                           xFract="0.76020045"
                           y3="7.21992"
                           yFract="0.99687899"
                           z3="1.87481"
                           zFract="0.25886141"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41697"
                           xFract="0.74793953"
                           y3="1.7190"
                           yFract="0.2373482"
                           z3="0.07145"
                           zFract="0.00986535"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59454"
                           xFract="0.4963104"
                           y3="0.02708"
                           yFract="0.00373903"
                           z3="3.6069"
                           zFract="0.49801699"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63839"
                           xFract="0.50236492"
                           y3="1.78782"
                           yFract="0.24685041"
                           z3="5.42384"
                           zFract="0.74888809"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43368"
                           xFract="0.75024674"
                           y3="0.01722"
                           yFract="0.00237762"
                           z3="5.36635"
                           zFract="0.74095025"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37801"
                           xFract="0.74256019"
                           y3="1.82301"
                           yFract="0.25170921"
                           z3="3.65082"
                           zFract="0.50408117"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55564"
                           xFract="0.49093935"
                           y3="3.59446"
                           yFract="0.49629936"
                           z3="7.17118"
                           zFract="0.99014929"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56091"
                           xFract="0.49166699"
                           y3="5.50951"
                           yFract="0.76071684"
                           z3="1.83158"
                           zFract="0.2528925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36168"
                           xFract="0.74030545"
                           y3="3.72292"
                           yFract="0.51403627"
                           z3="1.69651"
                           zFract="0.23424292"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36867"
                           xFract="0.74127058"
                           y3="5.47244"
                           yFract="0.75559846"
                           z3="7.23263"
                           zFract="0.9986339"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61659"
                           xFract="0.49935492"
                           y3="3.65023"
                           yFract="0.50399971"
                           z3="3.59284"
                           zFract="0.49607568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64334"
                           xFract="0.50304838"
                           y3="5.39372"
                           yFract="0.74472932"
                           z3="5.37598"
                           zFract="0.7422799"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31329"
                           xFract="0.73362408"
                           y3="3.62663"
                           yFract="0.50074118"
                           z3="5.53453"
                           zFract="0.76417144"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44258"
                           xFract="0.75147559"
                           y3="5.44651"
                           yFract="0.75201822"
                           z3="3.61872"
                           zFract="0.49964902"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s5;s2s6;;s1s3s5;s2s4s8s10;s7;s2s6s8s10s11;s5s7s12s13;s6s8s12s13s14;s3s5s7s10s11s13s14s15;s3;s4s8s11;s17;s18;s8s18;s8s15s21;s21s22;s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s9s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.147">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05872"
                           xFract="0.00810767"
                           y3="7.2041"
                           yFract="0.99469467"
                           z3="0.08814"
                           zFract="0.01216979"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04766"
                           xFract="0.00658058"
                           y3="1.76467"
                           yFract="0.24365401"
                           z3="1.85632"
                           zFract="0.25630844"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83468"
                           xFract="0.25332053"
                           y3="7.20477"
                           yFract="0.99478718"
                           z3="1.78892"
                           zFract="0.24700229"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73375"
                           xFract="0.23938478"
                           y3="1.78526"
                           yFract="0.24649694"
                           z3="0.04819"
                           zFract="0.00665376"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06571"
                           xFract="0.0090728"
                           y3="7.23162"
                           yFract="0.99849445"
                           z3="3.6885"
                           zFract="0.50928378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02396"
                           xFract="0.00330824"
                           y3="1.83468"
                           yFract="0.25332053"
                           z3="5.40487"
                           zFract="0.74626884"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83563"
                           xFract="0.2534517"
                           y3="7.22347"
                           yFract="0.99736915"
                           z3="5.45707"
                           zFract="0.75347627"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86532"
                           xFract="0.2575511"
                           y3="1.87556"
                           yFract="0.25896497"
                           z3="3.54773"
                           zFract="0.48984719"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21507"
                           xFract="0.99620933"
                           y3="3.63272"
                           yFract="0.50158205"
                           z3="7.22323"
                           zFract="0.99733601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08462"
                           xFract="0.01168377"
                           y3="5.35722"
                           yFract="0.73968964"
                           z3="1.8127"
                           zFract="0.25028567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82208"
                           xFract="0.2515808"
                           y3="3.66804"
                           yFract="0.5064588"
                           z3="1.83623"
                           zFract="0.25353454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83927"
                           xFract="0.25395428"
                           y3="5.43808"
                           yFract="0.75085426"
                           z3="7.19395"
                           zFract="0.99329322"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00864"
                           xFract="0.00119295"
                           y3="3.58546"
                           yFract="0.4950567"
                           z3="3.62451"
                           zFract="0.50044846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01522"
                           xFract="0.00210148"
                           y3="5.43056"
                           yFract="0.74981595"
                           z3="5.4598"
                           zFract="0.75385321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82269"
                           xFract="0.25166503"
                           y3="3.63119"
                           yFract="0.50137079"
                           z3="5.39672"
                           zFract="0.74514354"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82723"
                           xFract="0.25229188"
                           y3="5.41224"
                           yFract="0.74728644"
                           z3="3.65657"
                           zFract="0.5048751"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61142"
                           xFract="0.49864108"
                           y3="7.23242"
                           yFract="0.99860491"
                           z3="0.01878"
                           zFract="0.00259302"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60519"
                           xFract="0.49778088"
                           y3="1.87143"
                           yFract="0.25839473"
                           z3="1.7210"
                           zFract="0.23762434"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48963"
                           xFract="0.75797194"
                           y3="7.22307"
                           yFract="0.99731392"
                           z3="1.87473"
                           zFract="0.25885037"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4190"
                           xFract="0.74821982"
                           y3="1.72451"
                           yFract="0.23810898"
                           z3="0.06702"
                           zFract="0.00925368"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59984"
                           xFract="0.49704219"
                           y3="0.02058"
                           yFract="0.00284155"
                           z3="3.60897"
                           zFract="0.4983028"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6416"
                           xFract="0.50280814"
                           y3="1.77815"
                           yFract="0.24551524"
                           z3="5.42427"
                           zFract="0.74894747"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43294"
                           xFract="0.75014456"
                           y3="0.01803"
                           yFract="0.00248946"
                           z3="5.35471"
                           zFract="0.73934308"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37913"
                           xFract="0.74271483"
                           y3="1.82042"
                           yFract="0.2513516"
                           z3="3.65439"
                           zFract="0.5045741"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56432"
                           xFract="0.49213782"
                           y3="3.5995"
                           yFract="0.49699525"
                           z3="7.17621"
                           zFract="0.9908438"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56575"
                           xFract="0.49233527"
                           y3="5.50543"
                           yFract="0.7601535"
                           z3="1.8329"
                           zFract="0.25307476"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36046"
                           xFract="0.740137"
                           y3="3.71917"
                           yFract="0.51351849"
                           z3="1.70306"
                           zFract="0.23514731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37499"
                           xFract="0.74214321"
                           y3="5.46831"
                           yFract="0.75502822"
                           z3="7.23341"
                           zFract="0.9987416"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61679"
                           xFract="0.49938254"
                           y3="3.65041"
                           yFract="0.50402456"
                           z3="3.59096"
                           zFract="0.4958161"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63943"
                           xFract="0.50250852"
                           y3="5.38563"
                           yFract="0.74361231"
                           z3="5.38406"
                           zFract="0.74339553"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31893"
                           xFract="0.73440281"
                           y3="3.62174"
                           yFract="0.500066"
                           z3="5.5339"
                           zFract="0.76408445"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43316"
                           xFract="0.75017494"
                           y3="5.44698"
                           yFract="0.75208311"
                           z3="3.61855"
                           zFract="0.49962554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s5;s2s6;;s1s3s5;s2s4s8s10;s7;s2s6s8s10s11;s5s7s12s13;s6s8s12s13s14;s3s5s7s10s11s13s14s15;s3;s4s8s11;s17;s18;s8s18;s8s15s21;s21s22;s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s9s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.148">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05869"
                           xFract="0.00810353"
                           y3="7.20939"
                           yFract="0.99542508"
                           z3="0.08296"
                           zFract="0.01145457"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04439"
                           xFract="0.00612908"
                           y3="1.76905"
                           yFract="0.24425877"
                           z3="1.84999"
                           zFract="0.25543443"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83716"
                           xFract="0.25366295"
                           y3="7.20785"
                           yFract="0.99521244"
                           z3="1.78998"
                           zFract="0.24714865"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73185"
                           xFract="0.23912244"
                           y3="1.78642"
                           yFract="0.2466571"
                           z3="0.05031"
                           zFract="0.00694647"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06944"
                           xFract="0.00958782"
                           y3="7.2267"
                           yFract="0.99781513"
                           z3="3.69324"
                           zFract="0.50993825"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02836"
                           xFract="0.00391576"
                           y3="1.84197"
                           yFract="0.25432708"
                           z3="5.40514"
                           zFract="0.74630612"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83351"
                           xFract="0.25315898"
                           y3="7.23247"
                           yFract="0.99861181"
                           z3="5.45879"
                           zFract="0.75371376"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85904"
                           xFract="0.256684"
                           y3="1.86351"
                           yFract="0.25730118"
                           z3="3.54546"
                           zFract="0.48953376"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21201"
                           xFract="0.99578683"
                           y3="3.63738"
                           yFract="0.50222547"
                           z3="7.22335"
                           zFract="0.99735258"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08254"
                           xFract="0.01139658"
                           y3="5.35461"
                           yFract="0.73932927"
                           z3="1.81941"
                           zFract="0.25121215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81381"
                           xFract="0.25043894"
                           y3="3.65811"
                           yFract="0.50508773"
                           z3="1.83311"
                           zFract="0.25310375"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83167"
                           xFract="0.25290493"
                           y3="5.4399"
                           yFract="0.75110555"
                           z3="7.19765"
                           zFract="0.99380409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00037"
                           xFract="0.00005109"
                           y3="3.58723"
                           yFract="0.49530109"
                           z3="3.61897"
                           zFract="0.49968354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01177"
                           xFract="0.00162512"
                           y3="5.43368"
                           yFract="0.75024674"
                           z3="5.4581"
                           zFract="0.75361849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83602"
                           xFract="0.25350555"
                           y3="3.62985"
                           yFract="0.50118577"
                           z3="5.39528"
                           zFract="0.74494472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83334"
                           xFract="0.25313551"
                           y3="5.4261"
                           yFract="0.74920014"
                           z3="3.65497"
                           zFract="0.50465418"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61345"
                           xFract="0.49892137"
                           y3="7.23661"
                           yFract="0.99918343"
                           z3="0.0155"
                           zFract="0.00214014"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61051"
                           xFract="0.49851543"
                           y3="1.87093"
                           yFract="0.25832569"
                           z3="1.7219"
                           zFract="0.23774861"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4736"
                           xFract="0.75575863"
                           y3="7.22617"
                           yFract="0.99774195"
                           z3="1.87453"
                           zFract="0.25882275"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42148"
                           xFract="0.74856224"
                           y3="1.73022"
                           yFract="0.23889738"
                           z3="0.06221"
                           zFract="0.00858955"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60503"
                           xFract="0.49775879"
                           y3="0.01424"
                           yFract="0.00196617"
                           z3="3.61096"
                           zFract="0.49857757"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64423"
                           xFract="0.50317127"
                           y3="1.76875"
                           yFract="0.24421735"
                           z3="5.42492"
                           zFract="0.74903721"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43236"
                           xFract="0.75006448"
                           y3="0.01861"
                           yFract="0.00256955"
                           z3="5.34404"
                           zFract="0.73786984"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38062"
                           xFract="0.74292056"
                           y3="1.81822"
                           yFract="0.25104784"
                           z3="3.6573"
                           zFract="0.50497589"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57265"
                           xFract="0.49328798"
                           y3="3.60456"
                           yFract="0.4976939"
                           z3="7.18173"
                           zFract="0.99160596"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5710"
                           xFract="0.49306015"
                           y3="5.50092"
                           yFract="0.75953079"
                           z3="1.83401"
                           zFract="0.25322802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35967"
                           xFract="0.74002792"
                           y3="3.71489"
                           yFract="0.51292754"
                           z3="1.71016"
                           zFract="0.23612763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38156"
                           xFract="0.74305035"
                           y3="5.46454"
                           yFract="0.75450768"
                           z3="7.23416"
                           zFract="0.99884515"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61742"
                           xFract="0.49946952"
                           y3="3.65038"
                           yFract="0.50402042"
                           z3="3.58912"
                           zFract="0.49556204"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63546"
                           xFract="0.50196037"
                           y3="5.37843"
                           yFract="0.74261818"
                           z3="5.39223"
                           zFract="0.74452359"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32561"
                           xFract="0.73532514"
                           y3="3.61669"
                           yFract="0.49936873"
                           z3="5.53253"
                           zFract="0.76389529"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42422"
                           xFract="0.74894056"
                           y3="5.44706"
                           yFract="0.75209416"
                           z3="3.61835"
                           zFract="0.49959793"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s5;s2s6;;s1s3s5;s2s4s8s10;s7;s2s6s8s10s11;s5s7s12s13;s6s8s12s13s14;s3s5s7s10s11s13s14s15;s3;s4s8s11;s17;s18;s8s18;s8s15s21;s21s22;s18s21s22s23;s12s15s22;s3s11s16s17s19;s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s9s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.149">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05793"
                           xFract="0.00799859"
                           y3="7.21457"
                           yFract="0.9961403"
                           z3="0.07723"
                           zFract="0.01066341"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04053"
                           xFract="0.00559612"
                           y3="1.77375"
                           yFract="0.24490771"
                           z3="1.84382"
                           zFract="0.25458252"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83942"
                           xFract="0.253975"
                           y3="7.21115"
                           yFract="0.99566808"
                           z3="1.79147"
                           zFract="0.24735438"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73048"
                           xFract="0.23893328"
                           y3="1.78794"
                           yFract="0.24686698"
                           z3="0.05185"
                           zFract="0.00715911"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07292"
                           xFract="0.01006831"
                           y3="7.2220"
                           yFract="0.99716618"
                           z3="3.69733"
                           zFract="0.51050297"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03245"
                           xFract="0.00448048"
                           y3="1.84893"
                           yFract="0.25528807"
                           z3="5.4057"
                           zFract="0.74638344"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83143"
                           xFract="0.25287179"
                           y3="7.2416"
                           yFract="0.99987242"
                           z3="5.46036"
                           zFract="0.75393054"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85283"
                           xFract="0.25582656"
                           y3="1.85118"
                           yFract="0.25559874"
                           z3="3.54381"
                           zFract="0.48930594"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20917"
                           xFract="0.9953947"
                           y3="3.64172"
                           yFract="0.50282471"
                           z3="7.22357"
                           zFract="0.99738296"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07978"
                           xFract="0.0110155"
                           y3="5.35262"
                           yFract="0.73905451"
                           z3="1.82606"
                           zFract="0.25213033"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80581"
                           xFract="0.24933435"
                           y3="3.64814"
                           yFract="0.50371114"
                           z3="1.82957"
                           zFract="0.25261497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82422"
                           xFract="0.25187628"
                           y3="5.44136"
                           yFract="0.75130714"
                           z3="7.20147"
                           zFract="0.99433153"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23432"
                           xFract="0.99886725"
                           y3="3.58923"
                           yFract="0.49557723"
                           z3="3.61362"
                           zFract="0.49894484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00805"
                           xFract="0.00111149"
                           y3="5.43661"
                           yFract="0.75065129"
                           z3="5.4563"
                           zFract="0.75336996"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84882"
                           xFract="0.25527289"
                           y3="3.62817"
                           yFract="0.50095381"
                           z3="5.39409"
                           zFract="0.74478041"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83908"
                           xFract="0.25392805"
                           y3="5.43982"
                           yFract="0.75109451"
                           z3="3.65334"
                           zFract="0.50442912"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61559"
                           xFract="0.49921685"
                           y3="7.2408"
                           yFract="0.99976196"
                           z3="0.01202"
                           zFract="0.00165964"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61584"
                           xFract="0.49925137"
                           y3="1.87003"
                           yFract="0.25820142"
                           z3="1.72341"
                           zFract="0.2379571"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45778"
                           xFract="0.75357431"
                           y3="7.22921"
                           yFract="0.99816169"
                           z3="1.87419"
                           zFract="0.25877581"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42441"
                           xFract="0.7489668"
                           y3="1.73611"
                           yFract="0.23971063"
                           z3="0.05703"
                           zFract="0.00787433"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61004"
                           xFract="0.49845054"
                           y3="0.00809"
                           yFract="0.00111701"
                           z3="3.61288"
                           zFract="0.49884267"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64629"
                           xFract="0.5034557"
                           y3="1.7597"
                           yFract="0.24296778"
                           z3="5.42581"
                           zFract="0.7491601"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43196"
                           xFract="0.75000925"
                           y3="0.01894"
                           yFract="0.00261511"
                           z3="5.3344"
                           zFract="0.73653881"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38249"
                           xFract="0.74317876"
                           y3="1.81642"
                           yFract="0.25079931"
                           z3="3.65953"
                           zFract="0.50528379"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58059"
                           xFract="0.49438428"
                           y3="3.60959"
                           yFract="0.49838841"
                           z3="7.18773"
                           zFract="0.99243441"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57656"
                           xFract="0.49382784"
                           y3="5.49598"
                           yFract="0.75884871"
                           z3="1.83483"
                           zFract="0.25334124"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35933"
                           xFract="0.73998098"
                           y3="3.71012"
                           yFract="0.51226893"
                           z3="1.71778"
                           zFract="0.23717975"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38835"
                           xFract="0.74398787"
                           y3="5.46115"
                           yFract="0.75403961"
                           z3="7.23488"
                           zFract="0.99894457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61838"
                           xFract="0.49960207"
                           y3="3.6501"
                           yFract="0.50398176"
                           z3="3.58731"
                           zFract="0.49531213"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63147"
                           xFract="0.50140945"
                           y3="5.37215"
                           yFract="0.74175108"
                           z3="5.40047"
                           zFract="0.74566132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33324"
                           xFract="0.73637864"
                           y3="3.61151"
                           yFract="0.49865351"
                           z3="5.53039"
                           zFract="0.76359982"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41578"
                           xFract="0.74777522"
                           y3="5.44674"
                           yFract="0.75204998"
                           z3="3.61814"
                           zFract="0.49956893"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s5;s2s6;;s1s3s5;s2s4s8s10;s7;;s5s7s12;s6s8s12s14;s3s5s7s10s11s14s15;s3;s4s8s11;s17;s18;s8s18;s8s15s21;s21s22;s13s18s21s22s23;s12s15s22;s3s11s16s17s19;s13s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s9s22s24s25s28s29s30;s13s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.150">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05642"
                           xFract="0.0077901"
                           y3="7.21961"
                           yFract="0.99683619"
                           z3="0.07101"
                           zFract="0.00980459"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03606"
                           xFract="0.00497893"
                           y3="1.7787"
                           yFract="0.24559118"
                           z3="1.83784"
                           zFract="0.25375684"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84146"
                           xFract="0.25425667"
                           y3="7.21465"
                           yFract="0.99615134"
                           z3="1.79333"
                           zFract="0.24761119"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72966"
                           xFract="0.23882006"
                           y3="1.78986"
                           yFract="0.24713208"
                           z3="0.0528"
                           zFract="0.00729028"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07609"
                           xFract="0.01050601"
                           y3="7.21756"
                           yFract="0.99655314"
                           z3="3.70072"
                           zFract="0.51097104"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03623"
                           xFract="0.0050024"
                           y3="1.85556"
                           yFract="0.2562035"
                           z3="5.40651"
                           zFract="0.74649528"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8294"
                           xFract="0.2525915"
                           y3="0.00825"
                           yFract="0.00113911"
                           z3="5.46179"
                           zFract="0.75412798"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84671"
                           xFract="0.25498155"
                           y3="1.83865"
                           yFract="0.25386868"
                           z3="3.54276"
                           zFract="0.48916096"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20658"
                           xFract="0.99503709"
                           y3="3.64575"
                           yFract="0.50338114"
                           z3="7.22386"
                           zFract="0.997423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07638"
                           xFract="0.01054605"
                           y3="5.35131"
                           yFract="0.73887363"
                           z3="1.83264"
                           zFract="0.25303886"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79812"
                           xFract="0.24827256"
                           y3="3.6382"
                           yFract="0.50233869"
                           z3="1.82568"
                           zFract="0.25207787"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81696"
                           xFract="0.25087387"
                           y3="5.44248"
                           yFract="0.75146178"
                           z3="7.2054"
                           zFract="0.99487416"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22552"
                           xFract="0.9976522"
                           y3="3.59148"
                           yFract="0.4958879"
                           z3="3.6085"
                           zFract="0.49823791"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00411"
                           xFract="0.00056748"
                           y3="5.43931"
                           yFract="0.75102409"
                           z3="5.45439"
                           zFract="0.75310624"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86103"
                           xFract="0.25695876"
                           y3="3.62615"
                           yFract="0.5006749"
                           z3="5.39311"
                           zFract="0.7446451"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84443"
                           xFract="0.25466674"
                           y3="5.45327"
                           yFract="0.7529516"
                           z3="3.65168"
                           zFract="0.50419992"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61784"
                           xFract="0.49952751"
                           y3="0.00238"
                           yFract="0.00032861"
                           z3="0.00837"
                           zFract="0.00115567"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62115"
                           xFract="0.49998454"
                           y3="1.86874"
                           yFract="0.25802331"
                           z3="1.72551"
                           zFract="0.23824705"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44229"
                           xFract="0.75143555"
                           y3="7.23221"
                           yFract="0.99857591"
                           z3="1.87367"
                           zFract="0.25870401"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42776"
                           xFract="0.74942934"
                           y3="1.74213"
                           yFract="0.24054183"
                           z3="0.05151"
                           zFract="0.00711216"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61485"
                           xFract="0.49911467"
                           y3="0.00217"
                           yFract="0.00029962"
                           z3="3.61475"
                           zFract="0.49910087"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64777"
                           xFract="0.50366005"
                           y3="1.75108"
                           yFract="0.24177759"
                           z3="5.4269"
                           zFract="0.7493106"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43176"
                           xFract="0.74998164"
                           y3="0.01898"
                           yFract="0.00262063"
                           z3="5.32585"
                           zFract="0.73535828"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38474"
                           xFract="0.74348942"
                           y3="1.81502"
                           yFract="0.250606"
                           z3="3.66107"
                           zFract="0.50549643"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58814"
                           xFract="0.49542673"
                           y3="3.61456"
                           yFract="0.49907463"
                           z3="7.19417"
                           zFract="0.9933236"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58235"
                           xFract="0.49462729"
                           y3="5.49064"
                           yFract="0.7581114"
                           z3="1.83533"
                           zFract="0.25341028"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35947"
                           xFract="0.74000031"
                           y3="3.70486"
                           yFract="0.51154266"
                           z3="1.72589"
                           zFract="0.23829952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39532"
                           xFract="0.74495024"
                           y3="5.45819"
                           yFract="0.75363092"
                           z3="7.23557"
                           zFract="0.99903984"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61963"
                           xFract="0.49977466"
                           y3="3.64954"
                           yFract="0.50390444"
                           z3="3.58556"
                           zFract="0.4950705"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6275"
                           xFract="0.5008613"
                           y3="5.36681"
                           yFract="0.74101377"
                           z3="5.40877"
                           zFract="0.74680733"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34173"
                           xFract="0.73755089"
                           y3="3.60624"
                           yFract="0.49792586"
                           z3="5.52751"
                           zFract="0.76320217"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40788"
                           xFract="0.74668444"
                           y3="5.44604"
                           yFract="0.75195332"
                           z3="3.61793"
                           zFract="0.49953994"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s6;s2s6s7;;s1s3s5;s2s4s8s10;;;s5s12;s6s8s12s14;s3s5s10s11s14s15;s4;s4s8s11s17;;s17s18;s7s8s18;s7s8s15s21;s21s22;s13s18s21s22s23;s12s15s22;s3s11s16s19;s13s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s12s15s16s25s28s29;s9s13s22s24s25s28s29s30;s13s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.151">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05418"
                           xFract="0.00748082"
                           y3="7.22451"
                           yFract="0.99751275"
                           z3="0.06438"
                           zFract="0.00888917"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03097"
                           xFract="0.00427613"
                           y3="1.78382"
                           yFract="0.24629811"
                           z3="1.83207"
                           zFract="0.25296016"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84329"
                           xFract="0.25450934"
                           y3="7.2183"
                           yFract="0.99665531"
                           z3="1.7955"
                           zFract="0.24791081"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72942"
                           xFract="0.23878692"
                           y3="1.79216"
                           yFract="0.24744965"
                           z3="0.05319"
                           zFract="0.00734412"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07889"
                           xFract="0.01089261"
                           y3="7.21342"
                           yFract="0.99598151"
                           z3="3.70337"
                           zFract="0.51133693"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03971"
                           xFract="0.0054829"
                           y3="1.86187"
                           yFract="0.25707474"
                           z3="5.40754"
                           zFract="0.7466375"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82743"
                           xFract="0.2523195"
                           y3="0.01742"
                           yFract="0.00240524"
                           z3="5.46311"
                           zFract="0.75431024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84071"
                           xFract="0.25415311"
                           y3="1.82601"
                           yFract="0.25212343"
                           z3="3.54229"
                           zFract="0.48909607"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20425"
                           xFract="0.99471538"
                           y3="3.64947"
                           yFract="0.50389477"
                           z3="7.22423"
                           zFract="0.99747409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07234"
                           xFract="0.00998823"
                           y3="5.35072"
                           yFract="0.73879217"
                           z3="1.83912"
                           zFract="0.25393357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79077"
                           xFract="0.24725772"
                           y3="3.62835"
                           yFract="0.50097866"
                           z3="1.82152"
                           zFract="0.25150348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80991"
                           xFract="0.24990045"
                           y3="5.44327"
                           yFract="0.75157086"
                           z3="7.20944"
                           zFract="0.99543198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2166"
                           xFract="0.99642058"
                           y3="3.59395"
                           yFract="0.49622894"
                           z3="3.60366"
                           zFract="0.49756963"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00001"
                           xFract="0.00000138"
                           y3="5.44176"
                           yFract="0.75136237"
                           z3="5.45236"
                           zFract="0.75282595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87257"
                           xFract="0.25855213"
                           y3="3.6238"
                           yFract="0.50035043"
                           z3="5.3923"
                           zFract="0.74453326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8494"
                           xFract="0.25535297"
                           y3="5.46633"
                           yFract="0.75475483"
                           z3="3.6500"
                           zFract="0.50396795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62019"
                           xFract="0.49985199"
                           y3="0.00636"
                           yFract="0.00087815"
                           z3="0.00458"
                           zFract="0.00063238"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6264"
                           xFract="0.50070942"
                           y3="1.86709"
                           yFract="0.25779549"
                           z3="1.72818"
                           zFract="0.23861571"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42721"
                           xFract="0.7493534"
                           y3="7.23517"
                           yFract="0.99898461"
                           z3="1.87296"
                           zFract="0.25860598"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43151"
                           xFract="0.74994712"
                           y3="1.74825"
                           yFract="0.24138684"
                           z3="0.04566"
                           zFract="0.00630443"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61941"
                           xFract="0.49974429"
                           y3="7.23903"
                           yFract="0.99951757"
                           z3="3.61655"
                           zFract="0.4993494"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6487"
                           xFract="0.50378846"
                           y3="1.74298"
                           yFract="0.2406592"
                           z3="5.42819"
                           zFract="0.74948871"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43178"
                           xFract="0.7499844"
                           y3="0.01872"
                           yFract="0.00258473"
                           z3="5.31845"
                           zFract="0.73433654"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38737"
                           xFract="0.74385256"
                           y3="1.81401"
                           yFract="0.25046655"
                           z3="3.66193"
                           zFract="0.50561517"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59529"
                           xFract="0.49641396"
                           y3="3.61944"
                           yFract="0.49974843"
                           z3="7.20102"
                           zFract="0.9942694"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58829"
                           xFract="0.49544744"
                           y3="5.48492"
                           yFract="0.75732162"
                           z3="1.83545"
                           zFract="0.25342684"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3601"
                           xFract="0.7400873"
                           y3="3.69914"
                           yFract="0.51075288"
                           z3="1.73445"
                           zFract="0.23948143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40245"
                           xFract="0.7459347"
                           y3="5.45567"
                           yFract="0.75328297"
                           z3="7.23624"
                           zFract="0.99913235"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62107"
                           xFract="0.49997349"
                           y3="3.64868"
                           yFract="0.5037857"
                           z3="3.58387"
                           zFract="0.49483716"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6236"
                           xFract="0.50032282"
                           y3="5.36241"
                           yFract="0.74040625"
                           z3="5.41713"
                           zFract="0.74796162"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35098"
                           xFract="0.73882807"
                           y3="3.60092"
                           yFract="0.49719131"
                           z3="5.5239"
                           zFract="0.76270372"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40053"
                           xFract="0.7456696"
                           y3="5.44495"
                           yFract="0.75180282"
                           z3="3.61773"
                           zFract="0.49951232"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s6;s2s6s7;;s1s3s5;s2s4s8s10;;;s5s12;s6s8s12s14;s3s5s10s11s14s15;s4;s4s8s11s17;;s17s18;s3s16s19;s7s8s15;s22;s13s18s22s23;s12s15s22;s3s11s16s19s21;s13s18s20s26;s9s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s28s29;s9s13s22s24s25s28s29s30;s13s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.152">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0512"
                           xFract="0.00706936"
                           y3="7.22924"
                           yFract="0.99816583"
                           z3="0.05739"
                           zFract="0.00792403"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02525"
                           xFract="0.00348635"
                           y3="1.78906"
                           yFract="0.24702162"
                           z3="1.82653"
                           zFract="0.25219523"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8449"
                           xFract="0.25473164"
                           y3="7.22207"
                           yFract="0.99717585"
                           z3="1.79791"
                           zFract="0.24824357"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72979"
                           xFract="0.23883801"
                           y3="1.79485"
                           yFract="0.24782106"
                           z3="0.05303"
                           zFract="0.00732203"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08128"
                           xFract="0.01122261"
                           y3="7.20959"
                           yFract="0.99545269"
                           z3="3.70524"
                           zFract="0.51159513"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0429"
                           xFract="0.00592335"
                           y3="1.86785"
                           yFract="0.25790042"
                           z3="5.40878"
                           zFract="0.74680871"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82552"
                           xFract="0.25205578"
                           y3="0.02652"
                           yFract="0.00366171"
                           z3="5.46435"
                           zFract="0.75448145"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83487"
                           xFract="0.25334676"
                           y3="1.81335"
                           yFract="0.25037542"
                           z3="3.5424"
                           zFract="0.48911125"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20221"
                           xFract="0.99443371"
                           y3="3.65289"
                           yFract="0.50436699"
                           z3="7.22467"
                           zFract="0.99753484"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06771"
                           xFract="0.00934895"
                           y3="5.35088"
                           yFract="0.73881426"
                           z3="1.84547"
                           zFract="0.25481034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78381"
                           xFract="0.24629673"
                           y3="3.61863"
                           yFract="0.49963659"
                           z3="1.81715"
                           zFract="0.2509001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80308"
                           xFract="0.24895741"
                           y3="5.44377"
                           yFract="0.7516399"
                           z3="7.21357"
                           zFract="0.99600222"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20762"
                           xFract="0.99518069"
                           y3="3.59664"
                           yFract="0.49660036"
                           z3="3.59916"
                           zFract="0.4969483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23832"
                           xFract="0.99941954"
                           y3="5.44392"
                           yFract="0.75166061"
                           z3="5.45021"
                           zFract="0.75252909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88341"
                           xFract="0.26004884"
                           y3="3.62116"
                           yFract="0.49998592"
                           z3="5.39164"
                           zFract="0.74444213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8540"
                           xFract="0.25598811"
                           y3="5.47891"
                           yFract="0.7564918"
                           z3="3.64833"
                           zFract="0.50373737"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62264"
                           xFract="0.50019027"
                           y3="0.01015"
                           yFract="0.00140145"
                           z3="0.00069"
                           zFract="0.00009527"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63155"
                           xFract="0.5014205"
                           y3="1.86508"
                           yFract="0.25751796"
                           z3="1.7314"
                           zFract="0.23906031"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41264"
                           xFract="0.74734167"
                           y3="7.23811"
                           yFract="0.99939054"
                           z3="1.87203"
                           zFract="0.25847757"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43561"
                           xFract="0.75051322"
                           y3="1.75444"
                           yFract="0.24224152"
                           z3="0.0395"
                           zFract="0.0054539"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62369"
                           xFract="0.50033524"
                           y3="7.23366"
                           yFract="0.99877612"
                           z3="3.61831"
                           zFract="0.49959241"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64909"
                           xFract="0.50384231"
                           y3="1.73546"
                           yFract="0.23962088"
                           z3="5.42965"
                           zFract="0.7496903"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43205"
                           xFract="0.75002168"
                           y3="0.01815"
                           yFract="0.00250603"
                           z3="5.31224"
                           zFract="0.7334791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39036"
                           xFract="0.7442654"
                           y3="1.81339"
                           yFract="0.25038094"
                           z3="3.66211"
                           zFract="0.50564002"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60203"
                           xFract="0.49734457"
                           y3="3.6242"
                           yFract="0.50040566"
                           z3="7.20824"
                           zFract="0.99526629"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59429"
                           xFract="0.49627588"
                           y3="5.47885"
                           yFract="0.75648351"
                           z3="1.83515"
                           zFract="0.25338542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36125"
                           xFract="0.74024608"
                           y3="3.69298"
                           yFract="0.50990235"
                           z3="1.74341"
                           zFract="0.24071857"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40971"
                           xFract="0.74693712"
                           y3="5.45359"
                           yFract="0.75299578"
                           z3="7.23691"
                           zFract="0.99922486"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62266"
                           xFract="0.50019303"
                           y3="3.64748"
                           yFract="0.50362001"
                           z3="3.58226"
                           zFract="0.49461486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61982"
                           xFract="0.4998009"
                           y3="5.35896"
                           yFract="0.73992989"
                           z3="5.42553"
                           zFract="0.74912144"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36089"
                           xFract="0.74019637"
                           y3="3.59558"
                           yFract="0.496454"
                           z3="5.51957"
                           zFract="0.76210586"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39374"
                           xFract="0.74473209"
                           y3="5.44348"
                           yFract="0.75159986"
                           z3="3.61756"
                           zFract="0.49948885"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s6;s2s6s7;;s1s3s5;s2s4s8s10;;;s9s13;s6s8s12;s3s5s10s11s15;s4;s4s8s11s17;;s17s18;s3s16s19;s7s8s15;s22;s13s18s22s23;s12s15s22;s3s11s16s19s21;s13s18s20s24s26;s9s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s28s29;s9s13s14s22s24s25s28s29s30;s13s14s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.153">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04749"
                           xFract="0.00655711"
                           y3="7.2338"
                           yFract="0.99879545"
                           z3="0.05011"
                           zFract="0.00691886"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01889"
                           xFract="0.00260821"
                           y3="1.79433"
                           yFract="0.24774927"
                           z3="1.82124"
                           zFract="0.25146482"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8463"
                           xFract="0.25492494"
                           y3="7.22594"
                           yFract="0.99771019"
                           z3="1.80048"
                           zFract="0.24859842"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73078"
                           xFract="0.2389747"
                           y3="1.79792"
                           yFract="0.24824495"
                           z3="0.05234"
                           zFract="0.00722676"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08319"
                           xFract="0.01148633"
                           y3="7.20612"
                           yFract="0.99497358"
                           z3="3.70629"
                           zFract="0.51174011"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0458"
                           xFract="0.00632376"
                           y3="1.87351"
                           yFract="0.25868192"
                           z3="5.41018"
                           zFract="0.74700201"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82367"
                           xFract="0.25180034"
                           y3="0.0355"
                           yFract="0.00490161"
                           z3="5.46552"
                           zFract="0.75464299"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8292"
                           xFract="0.25256389"
                           y3="1.80075"
                           yFract="0.2486357"
                           z3="3.54306"
                           zFract="0.48920238"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20048"
                           xFract="0.99419484"
                           y3="3.65603"
                           yFract="0.50480054"
                           z3="7.22518"
                           zFract="0.99760525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06252"
                           xFract="0.00863235"
                           y3="5.35183"
                           yFract="0.73894543"
                           z3="1.85166"
                           zFract="0.25566501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77725"
                           xFract="0.24539097"
                           y3="3.60911"
                           yFract="0.49832213"
                           z3="1.81265"
                           zFract="0.25027877"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79648"
                           xFract="0.24804612"
                           y3="5.44399"
                           yFract="0.75167027"
                           z3="7.2178"
                           zFract="0.99658627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19868"
                           xFract="0.99394631"
                           y3="3.59952"
                           yFract="0.49699801"
                           z3="3.59503"
                           zFract="0.49637806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23405"
                           xFract="0.99882997"
                           y3="5.44577"
                           yFract="0.75191604"
                           z3="5.44792"
                           zFract="0.7522129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89349"
                           xFract="0.26144062"
                           y3="3.61822"
                           yFract="0.49957998"
                           z3="5.3911"
                           zFract="0.74436757"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85821"
                           xFract="0.25656939"
                           y3="5.49089"
                           yFract="0.75814592"
                           z3="3.64668"
                           zFract="0.50350955"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62516"
                           xFract="0.50053821"
                           y3="0.01371"
                           yFract="0.00189299"
                           z3="7.23926"
                           zFract="0.99954933"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63657"
                           xFract="0.50211363"
                           y3="1.86273"
                           yFract="0.25719349"
                           z3="1.73513"
                           zFract="0.23957532"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39866"
                           xFract="0.74541141"
                           y3="7.24102"
                           yFract="0.99979234"
                           z3="1.87084"
                           zFract="0.25831326"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44003"
                           xFract="0.7511235"
                           y3="1.76067"
                           yFract="0.24310171"
                           z3="0.03305"
                           zFract="0.00456333"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62767"
                           xFract="0.50088477"
                           y3="7.2286"
                           yFract="0.99807747"
                           z3="3.62003"
                           zFract="0.49982989"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64897"
                           xFract="0.50382574"
                           y3="1.72861"
                           yFract="0.23867508"
                           z3="5.43127"
                           zFract="0.74991398"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43257"
                           xFract="0.75009348"
                           y3="0.01727"
                           yFract="0.00238453"
                           z3="5.30724"
                           zFract="0.73278873"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39369"
                           xFract="0.74472518"
                           y3="1.81314"
                           yFract="0.25034643"
                           z3="3.66163"
                           zFract="0.50557375"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60838"
                           xFract="0.49822134"
                           y3="3.6288"
                           yFract="0.5010408"
                           z3="7.2158"
                           zFract="0.99631013"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60028"
                           xFract="0.49710294"
                           y3="5.47245"
                           yFract="0.75559984"
                           z3="1.83439"
                           zFract="0.25328049"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36293"
                           xFract="0.74047804"
                           y3="3.68641"
                           yFract="0.50899521"
                           z3="1.75273"
                           zFract="0.24200541"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41707"
                           xFract="0.74795334"
                           y3="5.45196"
                           yFract="0.75277072"
                           z3="7.23759"
                           zFract="0.99931875"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6243"
                           xFract="0.50041947"
                           y3="3.64594"
                           yFract="0.50340738"
                           z3="3.58076"
                           zFract="0.49440775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61619"
                           xFract="0.49929969"
                           y3="5.35646"
                           yFract="0.73958471"
                           z3="5.43395"
                           zFract="0.75028402"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37136"
                           xFract="0.741642"
                           y3="3.59028"
                           yFract="0.49572221"
                           z3="5.51455"
                           zFract="0.76141273"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38754"
                           xFract="0.74387603"
                           y3="5.44163"
                           yFract="0.75134442"
                           z3="3.61744"
                           zFract="0.49947228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s6;s2s6s7;;s1s3s5;s2s4s8s10;;;s9s13;s6s8s12;s3s5s10s11s15;s7;s4s8s11;;s18;s3s16s19;s7s8s15s17;s17s22;s13s18s22s23;s12s15s22;s3s11s16s19s21;s13s18s20s24s26;s9s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s28s29;s9s13s14s22s24s25s28s29s30;s13s14s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.154">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04308"
                           xFract="0.0059482"
                           y3="7.23818"
                           yFract="0.99940021"
                           z3="0.04259"
                           zFract="0.00588055"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01192"
                           xFract="0.00164584"
                           y3="1.79959"
                           yFract="0.24847553"
                           z3="1.8162"
                           zFract="0.25076893"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84749"
                           xFract="0.25508925"
                           y3="7.22987"
                           yFract="0.99825282"
                           z3="1.80315"
                           zFract="0.24896707"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7324"
                           xFract="0.23919838"
                           y3="1.80136"
                           yFract="0.24871992"
                           z3="0.05113"
                           zFract="0.00705969"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08458"
                           xFract="0.01167825"
                           y3="7.20301"
                           yFract="0.99454417"
                           z3="3.7065"
                           zFract="0.5117691"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04841"
                           xFract="0.00668413"
                           y3="1.87886"
                           yFract="0.25942061"
                           z3="5.41171"
                           zFract="0.74721326"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82188"
                           xFract="0.25155319"
                           y3="0.0443"
                           yFract="0.00611665"
                           z3="5.46666"
                           zFract="0.7548004"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82371"
                           xFract="0.25180586"
                           y3="1.78831"
                           yFract="0.24691806"
                           z3="3.54426"
                           zFract="0.48936807"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19908"
                           xFract="0.99400154"
                           y3="3.6589"
                           yFract="0.50519681"
                           z3="7.22575"
                           zFract="0.99768396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05679"
                           xFract="0.00784119"
                           y3="5.35359"
                           yFract="0.73918844"
                           z3="1.85768"
                           zFract="0.25649622"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77111"
                           xFract="0.2445432"
                           y3="3.59981"
                           yFract="0.49703805"
                           z3="1.80807"
                           zFract="0.24964639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79012"
                           xFract="0.24716798"
                           y3="5.44395"
                           yFract="0.75166475"
                           z3="7.22212"
                           zFract="0.99718275"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18985"
                           xFract="0.99272712"
                           y3="3.60259"
                           yFract="0.49742189"
                           z3="3.59131"
                           zFract="0.49586443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22978"
                           xFract="0.99824039"
                           y3="5.44729"
                           yFract="0.75212592"
                           z3="5.44551"
                           zFract="0.75188015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9028"
                           xFract="0.26272609"
                           y3="3.6150"
                           yFract="0.49913538"
                           z3="5.39066"
                           zFract="0.74430682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86206"
                           xFract="0.25710098"
                           y3="5.50219"
                           yFract="0.75970615"
                           z3="3.64506"
                           zFract="0.50328587"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62775"
                           xFract="0.50089582"
                           y3="0.0170"
                           yFract="0.00234725"
                           z3="7.23527"
                           zFract="0.99899842"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64143"
                           xFract="0.50278466"
                           y3="1.86005"
                           yFract="0.25682345"
                           z3="1.73937"
                           zFract="0.24016075"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38532"
                           xFract="0.74356951"
                           y3="0.00139"
                           yFract="0.00019192"
                           z3="1.86938"
                           zFract="0.25811167"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44473"
                           xFract="0.75177245"
                           y3="1.76692"
                           yFract="0.24396467"
                           z3="0.02632"
                           zFract="0.00363409"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63132"
                           xFract="0.50138874"
                           y3="7.22387"
                           yFract="0.99742438"
                           z3="3.62173"
                           zFract="0.50006462"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64839"
                           xFract="0.50374566"
                           y3="1.72248"
                           yFract="0.23782869"
                           z3="5.43301"
                           zFract="0.75015423"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43336"
                           xFract="0.75020255"
                           y3="0.01607"
                           yFract="0.00221884"
                           z3="5.30348"
                           zFract="0.73226958"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39736"
                           xFract="0.74523191"
                           y3="1.81321"
                           yFract="0.25035609"
                           z3="3.6605"
                           zFract="0.50541772"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61436"
                           xFract="0.49904702"
                           y3="3.63323"
                           yFract="0.50165246"
                           z3="7.22365"
                           zFract="0.997394"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60619"
                           xFract="0.49791896"
                           y3="5.46576"
                           yFract="0.75467613"
                           z3="1.83314"
                           zFract="0.25310789"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36517"
                           xFract="0.74078733"
                           y3="3.67944"
                           yFract="0.50803283"
                           z3="1.76237"
                           zFract="0.24333644"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42451"
                           xFract="0.7489806"
                           y3="5.45077"
                           yFract="0.75260641"
                           z3="7.23829"
                           zFract="0.9994154"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62596"
                           xFract="0.50064867"
                           y3="3.64403"
                           yFract="0.50314366"
                           z3="3.57938"
                           zFract="0.49421721"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61275"
                           xFract="0.49882472"
                           y3="5.35489"
                           yFract="0.73936793"
                           z3="5.4424"
                           zFract="0.75145074"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38226"
                           xFract="0.743147"
                           y3="3.58506"
                           yFract="0.49500147"
                           z3="5.50887"
                           zFract="0.76062848"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38194"
                           xFract="0.74310282"
                           y3="5.43943"
                           yFract="0.75104066"
                           z3="3.61739"
                           zFract="0.49946538"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s6;s2s6s7;;s1s3s5;s2s4s8s10;;;s9s13;s6s8s12;s3s5s10s11s15;s7;s4s8s11;s18;s18s19;s3s16;s7s8s15s17;s17s22;s13s18s19s22s23;s12s15s22;s3s11s16s21;s13s18s20s24s26;s9s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s28s29;s9s13s14s22s24s25s28s29s30;s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.155">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03799"
                           xFract="0.00524541"
                           y3="7.2424"
                           yFract="0.99998288"
                           z3="0.03488"
                           zFract="0.004816"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00434"
                           xFract="0.00059924"
                           y3="1.80478"
                           yFract="0.24919213"
                           z3="1.81142"
                           zFract="0.25010894"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84847"
                           xFract="0.25522456"
                           y3="7.23384"
                           yFract="0.99880097"
                           z3="1.80582"
                           zFract="0.24933573"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73465"
                           xFract="0.23950904"
                           y3="1.80514"
                           yFract="0.24924184"
                           z3="0.04945"
                           zFract="0.00682773"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08538"
                           xFract="0.01178871"
                           y3="7.20031"
                           yFract="0.99417137"
                           z3="3.70586"
                           zFract="0.51168073"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05076"
                           xFract="0.00700861"
                           y3="1.88388"
                           yFract="0.26011374"
                           z3="5.41336"
                           zFract="0.74744109"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82013"
                           xFract="0.25131156"
                           y3="0.05284"
                           yFract="0.0072958"
                           z3="5.46778"
                           zFract="0.75495504"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81841"
                           xFract="0.25107407"
                           y3="1.77609"
                           yFract="0.24523081"
                           z3="3.54597"
                           zFract="0.48960418"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19802"
                           xFract="0.99385518"
                           y3="3.6615"
                           yFract="0.5055558"
                           z3="7.22639"
                           zFract="0.99777232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05056"
                           xFract="0.00698099"
                           y3="5.35618"
                           yFract="0.73954605"
                           z3="1.8635"
                           zFract="0.2572998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76541"
                           xFract="0.24375618"
                           y3="3.59079"
                           yFract="0.49579263"
                           z3="1.80349"
                           zFract="0.24901402"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7840"
                           xFract="0.24632297"
                           y3="5.44367"
                           yFract="0.75162609"
                           z3="7.22654"
                           zFract="0.99779303"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18121"
                           xFract="0.99153417"
                           y3="3.60583"
                           yFract="0.49786925"
                           z3="3.58803"
                           zFract="0.49541154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22556"
                           xFract="0.99765772"
                           y3="5.44844"
                           yFract="0.7522847"
                           z3="5.44295"
                           zFract="0.75152668"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91131"
                           xFract="0.26390109"
                           y3="3.61152"
                           yFract="0.49865489"
                           z3="5.3903"
                           zFract="0.74425711"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86555"
                           xFract="0.25758285"
                           y3="5.51272"
                           yFract="0.76116006"
                           z3="3.64348"
                           zFract="0.50306772"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6304"
                           xFract="0.50126171"
                           y3="0.01996"
                           yFract="0.00275595"
                           z3="7.23127"
                           zFract="0.99844612"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6461"
                           xFract="0.50342947"
                           y3="1.85706"
                           yFract="0.25641061"
                           z3="1.74407"
                           zFract="0.2408097"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3727"
                           xFract="0.74182702"
                           y3="0.00426"
                           yFract="0.00058819"
                           z3="1.86762"
                           zFract="0.25786867"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44966"
                           xFract="0.75245315"
                           y3="1.77316"
                           yFract="0.24482625"
                           z3="0.01934"
                           zFract="0.00267034"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63463"
                           xFract="0.50184577"
                           y3="7.21951"
                           yFract="0.99682238"
                           z3="3.62342"
                           zFract="0.50029796"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64739"
                           xFract="0.50360758"
                           y3="1.71714"
                           yFract="0.23709138"
                           z3="5.43484"
                           zFract="0.7504069"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43444"
                           xFract="0.75035167"
                           y3="0.01457"
                           yFract="0.00201173"
                           z3="5.30098"
                           zFract="0.7319244"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40135"
                           xFract="0.74578282"
                           y3="1.81359"
                           yFract="0.25040856"
                           z3="3.65876"
                           zFract="0.50517748"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62001"
                           xFract="0.49982713"
                           y3="3.63747"
                           yFract="0.50223789"
                           z3="7.23177"
                           zFract="0.99851516"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61194"
                           xFract="0.49871288"
                           y3="5.4588"
                           yFract="0.75371514"
                           z3="1.83138"
                           zFract="0.25286489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36795"
                           xFract="0.74117117"
                           y3="3.67209"
                           yFract="0.507018"
                           z3="1.77226"
                           zFract="0.24470199"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4320"
                           xFract="0.75001477"
                           y3="5.45002"
                           yFract="0.75250286"
                           z3="7.23901"
                           zFract="0.99951481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62755"
                           xFract="0.50086821"
                           y3="3.64175"
                           yFract="0.50282885"
                           z3="3.57816"
                           zFract="0.49404876"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60955"
                           xFract="0.49838288"
                           y3="5.35424"
                           yFract="0.73927819"
                           z3="5.45085"
                           zFract="0.75261746"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39351"
                           xFract="0.74470033"
                           y3="3.57995"
                           yFract="0.49429591"
                           z3="5.50254"
                           zFract="0.75975447"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37692"
                           xFract="0.74240969"
                           y3="5.43688"
                           yFract="0.75068857"
                           z3="3.61743"
                           zFract="0.4994709"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s6;s2s6s7;;s1s3s5;s2s4s8s10;;;s9s13;s6s8s12;s3s5s10s11s15;s7;s4s8s11;s18;s18s19;s3s16;s7s8s15s17;s17s22;s13s18s19s22s23;s12s15s22;s3s11s16s21;s13s18s20s24s26;s9s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s28s29;s9s13s14s22s24s25s28s29s30;s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.156">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03225"
                           xFract="0.00445287"
                           y3="0.00392"
                           yFract="0.00054125"
                           z3="0.02702"
                           zFract="0.00373074"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2387"
                           xFract="0.99947201"
                           y3="1.80984"
                           yFract="0.24989078"
                           z3="1.80689"
                           zFract="0.24948347"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84924"
                           xFract="0.25533088"
                           y3="7.23783"
                           yFract="0.99935188"
                           z3="1.80843"
                           zFract="0.2496961"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73754"
                           xFract="0.23990808"
                           y3="1.80924"
                           yFract="0.24980794"
                           z3="0.0473"
                           zFract="0.00653087"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08556"
                           xFract="0.01181356"
                           y3="7.19801"
                           yFract="0.9938538"
                           z3="3.70436"
                           zFract="0.51147362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05285"
                           xFract="0.00729718"
                           y3="1.88859"
                           yFract="0.26076407"
                           z3="5.41507"
                           zFract="0.74767719"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81841"
                           xFract="0.25107407"
                           y3="0.06107"
                           yFract="0.00843214"
                           z3="5.46889"
                           zFract="0.7551083"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81332"
                           xFract="0.25037128"
                           y3="1.76418"
                           yFract="0.24358635"
                           z3="3.54818"
                           zFract="0.48990932"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19733"
                           xFract="0.99375991"
                           y3="3.66387"
                           yFract="0.50588303"
                           z3="7.22711"
                           zFract="0.99787174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04386"
                           xFract="0.0060559"
                           y3="5.35961"
                           yFract="0.74001964"
                           z3="1.86911"
                           zFract="0.2580744"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76016"
                           xFract="0.2430313"
                           y3="3.5821"
                           yFract="0.49459277"
                           z3="1.79898"
                           zFract="0.24839131"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7781"
                           xFract="0.24550833"
                           y3="5.44319"
                           yFract="0.75155982"
                           z3="7.23106"
                           zFract="0.99841713"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17286"
                           xFract="0.99038125"
                           y3="3.60922"
                           yFract="0.49833732"
                           z3="3.58523"
                           zFract="0.49502494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22143"
                           xFract="0.99708748"
                           y3="5.44923"
                           yFract="0.75239378"
                           z3="5.44023"
                           zFract="0.75115112"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91898"
                           xFract="0.26496012"
                           y3="3.60779"
                           yFract="0.49813987"
                           z3="5.3900"
                           zFract="0.74421569"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8687"
                           xFract="0.25801778"
                           y3="5.52241"
                           yFract="0.76249799"
                           z3="3.64195"
                           zFract="0.50285646"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6331"
                           xFract="0.50163451"
                           y3="0.02259"
                           yFract="0.00311908"
                           z3="7.22731"
                           zFract="0.99789935"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65054"
                           xFract="0.50404251"
                           y3="1.85378"
                           yFract="0.25595773"
                           z3="1.74922"
                           zFract="0.24152077"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36086"
                           xFract="0.74019223"
                           y3="0.0071"
                           yFract="0.00098032"
                           z3="1.86554"
                           zFract="0.25758147"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45478"
                           xFract="0.75316009"
                           y3="1.77938"
                           yFract="0.24568507"
                           z3="0.01213"
                           zFract="0.00167483"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63759"
                           xFract="0.50225446"
                           y3="7.21553"
                           yFract="0.99627285"
                           z3="3.62511"
                           zFract="0.50053131"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64602"
                           xFract="0.50341842"
                           y3="1.71265"
                           yFract="0.23647143"
                           z3="5.43672"
                           zFract="0.75066648"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4358"
                           xFract="0.75053945"
                           y3="0.01277"
                           yFract="0.0017632"
                           z3="5.29973"
                           zFract="0.7317518"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40563"
                           xFract="0.74637378"
                           y3="1.81422"
                           yFract="0.25049555"
                           z3="3.65643"
                           zFract="0.50485577"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62534"
                           xFract="0.50056306"
                           y3="3.64148"
                           yFract="0.50279157"
                           z3="7.24011"
                           zFract="0.99966669"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61749"
                           xFract="0.49947919"
                           y3="5.4516"
                           yFract="0.75272101"
                           z3="1.82909"
                           zFract="0.2525487"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3713"
                           xFract="0.74163372"
                           y3="3.66439"
                           yFract="0.50595483"
                           z3="1.78236"
                           zFract="0.24609653"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43951"
                           xFract="0.75105171"
                           y3="5.44967"
                           yFract="0.75245453"
                           z3="7.23977"
                           zFract="0.99961975"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62903"
                           xFract="0.50107255"
                           y3="3.63908"
                           yFract="0.50246019"
                           z3="3.57711"
                           zFract="0.49390378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6066"
                           xFract="0.49797557"
                           y3="5.35451"
                           yFract="0.73931547"
                           z3="5.4593"
                           zFract="0.75378418"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40499"
                           xFract="0.74628541"
                           y3="3.57502"
                           yFract="0.49361521"
                           z3="5.49561"
                           zFract="0.75879762"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3725"
                           xFract="0.74179941"
                           y3="5.43401"
                           yFract="0.7502923"
                           z3="3.61757"
                           zFract="0.49949023"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;;s6;s6s7;;s3s5;s4s8s10;;s2;s9s13;s6s8s12;s3s5s10s11s15;s7;s4s8s11;s2s18;s2s18s19;s3s16;s7s8s15s17;s17s22;s2s13s18s19s22s23;s12s15s22;s3s11s16s21;s2s13s18s20s24s26;s9s14s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s28s29;s9s13s14s22s24s25s28s29s30;s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.157">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02589"
                           xFract="0.00357472"
                           y3="0.0078"
                           yFract="0.00107697"
                           z3="0.01907"
                           zFract="0.00263306"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22998"
                           xFract="0.99826801"
                           y3="1.81472"
                           yFract="0.25056458"
                           z3="1.80261"
                           zFract="0.24889251"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84979"
                           xFract="0.25540682"
                           y3="7.24182"
                           yFract="0.9999028"
                           z3="1.81088"
                           zFract="0.25003438"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74107"
                           xFract="0.24039548"
                           y3="1.81363"
                           yFract="0.25041408"
                           z3="0.04473"
                           zFract="0.00617602"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08506"
                           xFract="0.01174452"
                           y3="7.19613"
                           yFract="0.99359422"
                           z3="3.7020"
                           zFract="0.51114777"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0547"
                           xFract="0.00755262"
                           y3="1.89297"
                           yFract="0.26136883"
                           z3="5.41684"
                           zFract="0.74792158"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8167"
                           xFract="0.25083797"
                           y3="0.06893"
                           yFract="0.0095174"
                           z3="5.47003"
                           zFract="0.75526571"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80843"
                           xFract="0.2496961"
                           y3="1.75266"
                           yFract="0.24199575"
                           z3="3.55085"
                           zFract="0.49027797"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1970"
                           xFract="0.99371435"
                           y3="3.6660"
                           yFract="0.50617713"
                           z3="7.2279"
                           zFract="0.99798081"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03673"
                           xFract="0.00507144"
                           y3="5.3639"
                           yFract="0.74061197"
                           z3="1.87446"
                           zFract="0.25881309"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75537"
                           xFract="0.24236993"
                           y3="3.57377"
                           yFract="0.49344262"
                           z3="1.7946"
                           zFract="0.24778655"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77243"
                           xFract="0.24472546"
                           y3="5.44254"
                           yFract="0.75147007"
                           z3="7.23567"
                           zFract="0.99905364"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16487"
                           xFract="0.98927805"
                           y3="3.61276"
                           yFract="0.4988261"
                           z3="3.58291"
                           zFract="0.49470461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21744"
                           xFract="0.99653657"
                           y3="5.44963"
                           yFract="0.75244901"
                           z3="5.43736"
                           zFract="0.75075485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.92581"
                           xFract="0.26590316"
                           y3="3.60383"
                           yFract="0.4975931"
                           z3="5.38976"
                           zFract="0.74418255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87151"
                           xFract="0.25840577"
                           y3="5.53118"
                           yFract="0.76370889"
                           z3="3.64049"
                           zFract="0.50265488"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63584"
                           xFract="0.50201283"
                           y3="0.02484"
                           yFract="0.00342974"
                           z3="7.22341"
                           zFract="0.99736086"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65473"
                           xFract="0.50462104"
                           y3="1.85021"
                           yFract="0.25546481"
                           z3="1.75477"
                           zFract="0.24228708"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34983"
                           xFract="0.73866928"
                           y3="0.0099"
                           yFract="0.00136693"
                           z3="1.86312"
                           zFract="0.25724734"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46003"
                           xFract="0.75388497"
                           y3="1.78556"
                           yFract="0.24653836"
                           z3="0.0047"
                           zFract="0.00064895"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64022"
                           xFract="0.5026176"
                           y3="7.21194"
                           yFract="0.99577716"
                           z3="3.62682"
                           zFract="0.50076741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64433"
                           xFract="0.50318508"
                           y3="1.70906"
                           yFract="0.23597575"
                           z3="5.43863"
                           zFract="0.7509302"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43746"
                           xFract="0.75076865"
                           y3="0.0107"
                           yFract="0.00147739"
                           z3="5.29973"
                           zFract="0.7317518"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41019"
                           xFract="0.74700339"
                           y3="1.81506"
                           yFract="0.25061153"
                           z3="3.65357"
                           zFract="0.50446088"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63041"
                           xFract="0.5012631"
                           y3="3.64524"
                           yFract="0.50331072"
                           z3="0.0061"
                           zFract="0.00084225"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62278"
                           xFract="0.5002096"
                           y3="5.44418"
                           yFract="0.75169651"
                           z3="1.82627"
                           zFract="0.25215933"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37521"
                           xFract="0.74217358"
                           y3="3.65636"
                           yFract="0.5048461"
                           z3="1.79261"
                           zFract="0.24751178"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44702"
                           xFract="0.75208864"
                           y3="5.44972"
                           yFract="0.75246143"
                           z3="7.24058"
                           zFract="0.99973159"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63034"
                           xFract="0.50125343"
                           y3="3.63601"
                           yFract="0.50203631"
                           z3="3.57626"
                           zFract="0.49378642"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60394"
                           xFract="0.49760829"
                           y3="5.35565"
                           yFract="0.73947287"
                           z3="5.46773"
                           zFract="0.75494814"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4166"
                           xFract="0.74788844"
                           y3="3.57031"
                           yFract="0.49296488"
                           z3="5.48809"
                           zFract="0.75775931"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36866"
                           xFract="0.7412692"
                           y3="5.43083"
                           yFract="0.74985323"
                           z3="3.61785"
                           zFract="0.49952889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;;s6;s6s7;;s3s5;s4s8s10;;s2;s9s13;s6s8s12;s3s5s10s15;s7;s4s8s11;s2s18;s2s18s19;s3s16;s7s8s15s17;s17s22;s2s13s18s19s22s23;s4s11s18s20;s3s11s16s21s25;s2s13s18s20s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s15s16s21s28s29;s9s13s14s22s24s28s29s30;s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.158">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01895"
                           xFract="0.00261649"
                           y3="0.01153"
                           yFract="0.00159199"
                           z3="0.01105"
                           zFract="0.00152571"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22074"
                           xFract="0.99699221"
                           y3="1.81936"
                           yFract="0.25120524"
                           z3="1.79858"
                           zFract="0.24833608"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85012"
                           xFract="0.25545238"
                           y3="0.00327"
                           yFract="0.0004515"
                           z3="1.8131"
                           zFract="0.2503409"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74523"
                           xFract="0.24096986"
                           y3="1.81829"
                           yFract="0.2510575"
                           z3="0.04176"
                           zFract="0.00576595"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08382"
                           xFract="0.01157331"
                           y3="7.19469"
                           yFract="0.9933954"
                           z3="3.69876"
                           zFract="0.51070041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05631"
                           xFract="0.00777491"
                           y3="1.89702"
                           yFract="0.26192802"
                           z3="5.41862"
                           zFract="0.74816735"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81499"
                           xFract="0.25060186"
                           y3="0.07636"
                           yFract="0.01054329"
                           z3="5.47121"
                           zFract="0.75542863"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80375"
                           xFract="0.24904992"
                           y3="1.7416"
                           yFract="0.24046865"
                           z3="3.55396"
                           zFract="0.49070738"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19707"
                           xFract="0.99372401"
                           y3="3.66793"
                           yFract="0.50644361"
                           z3="7.22877"
                           zFract="0.99810094"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02921"
                           xFract="0.00403312"
                           y3="5.36905"
                           yFract="0.74132305"
                           z3="1.87955"
                           zFract="0.25951588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75102"
                           xFract="0.24176931"
                           y3="3.56584"
                           yFract="0.4923477"
                           z3="1.79042"
                           zFract="0.2472094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76697"
                           xFract="0.24397158"
                           y3="5.44173"
                           yFract="0.75135823"
                           z3="7.24037"
                           zFract="0.99970259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15734"
                           xFract="0.98823835"
                           y3="3.61642"
                           yFract="0.49933145"
                           z3="3.5811"
                           zFract="0.4944547"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21365"
                           xFract="0.99601327"
                           y3="5.44964"
                           yFract="0.75245039"
                           z3="5.43433"
                           zFract="0.75033648"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9318"
                           xFract="0.26673022"
                           y3="3.59967"
                           yFract="0.49701872"
                           z3="5.38956"
                           zFract="0.74415494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8740"
                           xFract="0.25874957"
                           y3="5.53895"
                           yFract="0.76478173"
                           z3="3.63911"
                           zFract="0.50246433"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6386"
                           xFract="0.50239392"
                           y3="0.02669"
                           yFract="0.00368518"
                           z3="7.21961"
                           zFract="0.99683619"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65863"
                           xFract="0.50515953"
                           y3="1.84637"
                           yFract="0.25493461"
                           z3="1.76072"
                           zFract="0.24310862"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33968"
                           xFract="0.73726784"
                           y3="0.01266"
                           yFract="0.00174801"
                           z3="1.86035"
                           zFract="0.25686487"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46535"
                           xFract="0.75461952"
                           y3="1.7917"
                           yFract="0.24738613"
                           z3="7.23958"
                           zFract="0.99959351"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64251"
                           xFract="0.50293378"
                           y3="7.20876"
                           yFract="0.99533809"
                           z3="3.62857"
                           zFract="0.50100904"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64238"
                           xFract="0.50291583"
                           y3="1.70642"
                           yFract="0.23561123"
                           z3="5.44052"
                           zFract="0.75119116"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4394"
                           xFract="0.75103652"
                           y3="0.00837"
                           yFract="0.00115567"
                           z3="5.30097"
                           zFract="0.73192301"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41501"
                           xFract="0.74766891"
                           y3="1.81604"
                           yFract="0.25074684"
                           z3="3.65021"
                           zFract="0.50399695"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63524"
                           xFract="0.50192999"
                           y3="3.64875"
                           yFract="0.50379536"
                           z3="0.01477"
                           zFract="0.00203934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62777"
                           xFract="0.50089858"
                           y3="5.43658"
                           yFract="0.75064715"
                           z3="1.8229"
                           zFract="0.25169402"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37968"
                           xFract="0.74279077"
                           y3="3.64802"
                           yFract="0.50369457"
                           z3="1.80294"
                           zFract="0.24893808"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45451"
                           xFract="0.75312281"
                           y3="5.45014"
                           yFract="0.75251943"
                           z3="7.24146"
                           zFract="0.99985309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63142"
                           xFract="0.50140255"
                           y3="3.63256"
                           yFract="0.50155995"
                           z3="3.57564"
                           zFract="0.49370081"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60158"
                           xFract="0.49728244"
                           y3="5.35766"
                           yFract="0.7397504"
                           z3="5.47613"
                           zFract="0.75610795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42825"
                           xFract="0.749497"
                           y3="3.56588"
                           yFract="0.49235322"
                           z3="5.48002"
                           zFract="0.75664506"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36539"
                           xFract="0.7408177"
                           y3="5.42739"
                           yFract="0.74937826"
                           z3="3.61827"
                           zFract="0.49958688"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;;s5;s4s8s10;;s2;s9s13;s6s8s12;s5s10s15;s7;s3s4s8s11;s2s18;s9s17;s16;s7s8s15s17s20;s17s20s22;s2s13s18s19s22s23;s4s11s18;s11s16s21s25;s2s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s15s16s21s28s29;s9s13s14s20s22s24s28s29s30;s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.159">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01148"
                           xFract="0.00158508"
                           y3="0.01513"
                           yFract="0.00208905"
                           z3="0.00299"
                           zFract="0.00041284"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21103"
                           xFract="0.99565152"
                           y3="1.82372"
                           yFract="0.25180724"
                           z3="1.79479"
                           zFract="0.24781278"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85023"
                           xFract="0.25546757"
                           y3="0.0072"
                           yFract="0.00099413"
                           z3="1.81502"
                           zFract="0.250606"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75002"
                           xFract="0.24163123"
                           y3="1.82317"
                           yFract="0.2517313"
                           z3="0.03842"
                           zFract="0.00530478"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0818"
                           xFract="0.01129441"
                           y3="7.1937"
                           yFract="0.9932587"
                           z3="3.69467"
                           zFract="0.51013569"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05772"
                           xFract="0.0079696"
                           y3="1.90072"
                           yFract="0.2624389"
                           z3="5.42038"
                           zFract="0.74841036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81325"
                           xFract="0.25036161"
                           y3="0.08328"
                           yFract="0.01149875"
                           z3="5.47244"
                           zFract="0.75559846"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79928"
                           xFract="0.24843273"
                           y3="1.73108"
                           yFract="0.23901612"
                           z3="3.55749"
                           zFract="0.49119478"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19753"
                           xFract="0.99378752"
                           y3="3.66966"
                           yFract="0.50668248"
                           z3="7.22972"
                           zFract="0.99823211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0213"
                           xFract="0.00294096"
                           y3="5.37508"
                           yFract="0.74215564"
                           z3="1.88435"
                           zFract="0.26017863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74713"
                           xFract="0.2412322"
                           y3="3.55835"
                           yFract="0.49131353"
                           z3="1.78651"
                           zFract="0.24666953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76172"
                           xFract="0.24324669"
                           y3="5.44081"
                           yFract="0.7512312"
                           z3="0.00265"
                           zFract="0.00036589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15038"
                           xFract="0.98727736"
                           y3="3.6202"
                           yFract="0.49985337"
                           z3="3.57981"
                           zFract="0.49427658"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21011"
                           xFract="0.99552449"
                           y3="5.44925"
                           yFract="0.75239654"
                           z3="5.43111"
                           zFract="0.74989189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.93694"
                           xFract="0.26743991"
                           y3="3.59534"
                           yFract="0.49642086"
                           z3="5.3894"
                           zFract="0.74413285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87616"
                           xFract="0.25904781"
                           y3="5.54567"
                           yFract="0.76570958"
                           z3="3.63782"
                           zFract="0.50228622"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64138"
                           xFract="0.50277776"
                           y3="0.02813"
                           yFract="0.00388401"
                           z3="7.21594"
                           zFract="0.99632946"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6622"
                           xFract="0.50565245"
                           y3="1.84228"
                           yFract="0.25436989"
                           z3="1.76703"
                           zFract="0.24397986"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33045"
                           xFract="0.73599342"
                           y3="0.01535"
                           yFract="0.00211943"
                           z3="1.8572"
                           zFract="0.25642994"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4707"
                           xFract="0.75535821"
                           y3="1.79779"
                           yFract="0.248227"
                           z3="7.23176"
                           zFract="0.99851378"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64447"
                           xFract="0.50320441"
                           y3="7.20601"
                           yFract="0.99495839"
                           z3="3.63038"
                           zFract="0.50125895"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64023"
                           xFract="0.50261898"
                           y3="1.70479"
                           yFract="0.23538617"
                           z3="5.44236"
                           zFract="0.75144521"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44163"
                           xFract="0.75134442"
                           y3="0.00582"
                           yFract="0.00080359"
                           z3="5.30344"
                           zFract="0.73226406"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42007"
                           xFract="0.74836756"
                           y3="1.81709"
                           yFract="0.25089182"
                           z3="3.6464"
                           zFract="0.50347089"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63986"
                           xFract="0.50256789"
                           y3="3.65197"
                           yFract="0.50423996"
                           z3="0.02354"
                           zFract="0.00325025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63241"
                           xFract="0.50153924"
                           y3="5.42881"
                           yFract="0.74957432"
                           z3="1.81899"
                           zFract="0.25115416"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38469"
                           xFract="0.74348252"
                           y3="3.63939"
                           yFract="0.50250299"
                           z3="1.81329"
                           zFract="0.25036714"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46195"
                           xFract="0.75415007"
                           y3="5.45092"
                           yFract="0.75262712"
                           z3="7.24242"
                           zFract="0.99998564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63223"
                           xFract="0.50151439"
                           y3="3.62871"
                           yFract="0.50102837"
                           z3="3.57529"
                           zFract="0.49365249"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59955"
                           xFract="0.49700215"
                           y3="5.3605"
                           yFract="0.74014252"
                           z3="5.4845"
                           zFract="0.75726363"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43981"
                           xFract="0.75109313"
                           y3="3.56177"
                           yFract="0.49178574"
                           z3="5.47144"
                           zFract="0.75546039"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36268"
                           xFract="0.74044352"
                           y3="5.4237"
                           yFract="0.74886876"
                           z3="3.61886"
                           zFract="0.49966835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;;s5;s4s8s10;s10s11;s2;s9s13;s6s8;s5s10s15;s7;s3s4s8s11;s2s18;s9s17;s16;s7s8s15s17s20;s17s20s22;s2s13s18s19s22s23;s4s11s12s18;s11s12s16s21s25;s2s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s15s16s21s28s29;s9s13s14s20s22s24s28s29s30;s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.160">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00352"
                           xFract="0.00048602"
                           y3="0.0186"
                           yFract="0.00256817"
                           z3="7.23745"
                           zFract="0.99929942"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20089"
                           xFract="0.99425145"
                           y3="1.82774"
                           yFract="0.2523623"
                           z3="1.79123"
                           zFract="0.24732124"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85012"
                           xFract="0.25545238"
                           y3="0.01109"
                           yFract="0.00153123"
                           z3="1.81656"
                           zFract="0.25081864"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75543"
                           xFract="0.24237821"
                           y3="1.82825"
                           yFract="0.25243272"
                           z3="0.03474"
                           zFract="0.00479667"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07895"
                           xFract="0.0109009"
                           y3="7.19315"
                           yFract="0.99318276"
                           z3="3.68971"
                           zFract="0.50945085"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05893"
                           xFract="0.00813667"
                           y3="1.90404"
                           yFract="0.2628973"
                           z3="5.4221"
                           zFract="0.74864785"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81145"
                           xFract="0.25011308"
                           y3="0.08965"
                           yFract="0.01237828"
                           z3="5.47375"
                           zFract="0.75577934"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79502"
                           xFract="0.24784454"
                           y3="1.72117"
                           yFract="0.23764781"
                           z3="3.56141"
                           zFract="0.49173603"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1984"
                           xFract="0.99390765"
                           y3="3.67121"
                           yFract="0.50689649"
                           z3="7.23077"
                           zFract="0.99837709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01306"
                           xFract="0.00180324"
                           y3="5.38199"
                           yFract="0.74310972"
                           z3="1.88883"
                           zFract="0.2607972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74369"
                           xFract="0.24075723"
                           y3="3.55132"
                           yFract="0.49034287"
                           z3="1.78293"
                           zFract="0.24617523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75667"
                           xFract="0.24254942"
                           y3="5.43979"
                           yFract="0.75109037"
                           z3="0.00755"
                           zFract="0.00104245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.14408"
                           xFract="0.9864075"
                           y3="3.62408"
                           yFract="0.50038909"
                           z3="3.57906"
                           zFract="0.49417303"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20686"
                           xFract="0.99507575"
                           y3="5.44845"
                           yFract="0.75228608"
                           z3="5.42772"
                           zFract="0.74942382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94124"
                           xFract="0.26803363"
                           y3="3.59086"
                           yFract="0.49580229"
                           z3="5.38928"
                           zFract="0.74411628"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87801"
                           xFract="0.25930325"
                           y3="5.55127"
                           yFract="0.76648279"
                           z3="3.63662"
                           zFract="0.50212053"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64416"
                           xFract="0.5031616"
                           y3="0.02914"
                           yFract="0.00402346"
                           z3="7.21242"
                           zFract="0.99584344"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66542"
                           xFract="0.50609705"
                           y3="1.83795"
                           yFract="0.25377203"
                           z3="1.77366"
                           zFract="0.24489529"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3222"
                           xFract="0.73485431"
                           y3="0.01794"
                           yFract="0.00247704"
                           z3="1.85367"
                           zFract="0.25594254"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47599"
                           xFract="0.75608862"
                           y3="1.80382"
                           yFract="0.24905958"
                           z3="7.22375"
                           zFract="0.99740781"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64613"
                           xFract="0.50343361"
                           y3="7.20368"
                           yFract="0.99463668"
                           z3="3.63226"
                           zFract="0.50151853"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63793"
                           xFract="0.50230141"
                           y3="1.70419"
                           yFract="0.23530333"
                           z3="5.44411"
                           zFract="0.75168684"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44412"
                           xFract="0.75168822"
                           y3="0.00306"
                           yFract="0.0004225"
                           z3="5.30711"
                           zFract="0.73277079"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42535"
                           xFract="0.74909659"
                           y3="1.81814"
                           yFract="0.25103679"
                           z3="3.6422"
                           zFract="0.50289098"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64431"
                           xFract="0.50318232"
                           y3="3.65488"
                           yFract="0.50464175"
                           z3="0.03237"
                           zFract="0.00446944"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63668"
                           xFract="0.50212882"
                           y3="5.42091"
                           yFract="0.74848354"
                           z3="1.81455"
                           zFract="0.25054111"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39022"
                           xFract="0.74424607"
                           y3="3.63051"
                           yFract="0.5012769"
                           z3="1.82359"
                           zFract="0.25178929"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46931"
                           xFract="0.75516629"
                           y3="5.45201"
                           yFract="0.75277762"
                           z3="0.00093"
                           zFract="0.00012841"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63272"
                           xFract="0.50158205"
                           y3="3.62447"
                           yFract="0.50044294"
                           z3="3.57524"
                           zFract="0.49364559"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59786"
                           xFract="0.49676881"
                           y3="5.36414"
                           yFract="0.74064511"
                           z3="5.49282"
                           zFract="0.7584124"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4512"
                           xFract="0.75266578"
                           y3="3.55806"
                           yFract="0.49127348"
                           z3="5.46236"
                           zFract="0.75420668"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36048"
                           xFract="0.74013976"
                           y3="5.41979"
                           yFract="0.7483289"
                           z3="3.61963"
                           zFract="0.49977466"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s1s6;s3s6s7;;s5;s4s8s10;s10s11;s2;s9s13;s6s8;s5s10s15;s7;s3s4s8s11;s2s18;s9s17;s16;s7s8s15s17s20;s17s20s22;s2s13s18s19s22s23;s4s11s12s18;s11s12s16s21s25;s2s13s18s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s21s29;s9s13s14s20s22s24s29s30;s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.161">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23763"
                           xFract="0.99932427"
                           y3="0.02196"
                           yFract="0.00303209"
                           z3="7.22941"
                           zFract="0.99818931"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1904"
                           xFract="0.99280306"
                           y3="1.83136"
                           yFract="0.25286212"
                           z3="1.78787"
                           zFract="0.24685731"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84978"
                           xFract="0.25540544"
                           y3="0.01492"
                           yFract="0.00206006"
                           z3="1.81765"
                           zFract="0.25096914"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76145"
                           xFract="0.24320941"
                           y3="1.83349"
                           yFract="0.25315622"
                           z3="0.03075"
                           zFract="0.00424576"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07522"
                           xFract="0.01038588"
                           y3="7.19307"
                           yFract="0.99317172"
                           z3="3.68391"
                           zFract="0.50865002"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05996"
                           xFract="0.00827888"
                           y3="1.90697"
                           yFract="0.26330185"
                           z3="5.42375"
                           zFract="0.74887567"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80958"
                           xFract="0.24985488"
                           y3="0.09538"
                           yFract="0.01316944"
                           z3="5.47515"
                           zFract="0.75597264"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79096"
                           xFract="0.24728396"
                           y3="1.71194"
                           yFract="0.2363734"
                           z3="3.56571"
                           zFract="0.49232975"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19968"
                           xFract="0.99408438"
                           y3="3.67259"
                           yFract="0.50708703"
                           z3="7.23191"
                           zFract="0.99853449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0045"
                           xFract="0.00062133"
                           y3="5.38977"
                           yFract="0.74418393"
                           z3="1.89298"
                           zFract="0.26137021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74067"
                           xFract="0.24034025"
                           y3="3.54479"
                           yFract="0.48944125"
                           z3="1.77975"
                           zFract="0.24573615"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7518"
                           xFract="0.241877"
                           y3="5.4387"
                           yFract="0.75093987"
                           z3="0.01256"
                           zFract="0.0017342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13858"
                           xFract="0.9856481"
                           y3="3.62807"
                           yFract="0.50094"
                           z3="3.57886"
                           zFract="0.49414541"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20397"
                           xFract="0.99467672"
                           y3="5.44724"
                           yFract="0.75211901"
                           z3="5.42412"
                           zFract="0.74892676"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94469"
                           xFract="0.26850998"
                           y3="3.58629"
                           yFract="0.4951713"
                           z3="5.38919"
                           zFract="0.74410385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87956"
                           xFract="0.25951726"
                           y3="5.55571"
                           yFract="0.76709584"
                           z3="3.63553"
                           zFract="0.50197003"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64693"
                           xFract="0.50354407"
                           y3="0.02971"
                           yFract="0.00410216"
                           z3="7.2091"
                           zFract="0.99538503"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66823"
                           xFract="0.50648503"
                           y3="1.83341"
                           yFract="0.25314517"
                           z3="1.7806"
                           zFract="0.24585352"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31495"
                           xFract="0.73385328"
                           y3="0.02041"
                           yFract="0.00281808"
                           z3="1.84974"
                           zFract="0.25539991"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48116"
                           xFract="0.75680246"
                           y3="1.8098"
                           yFract="0.24988526"
                           z3="7.21558"
                           zFract="0.99627975"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64751"
                           xFract="0.50362415"
                           y3="7.20179"
                           yFract="0.99437572"
                           z3="3.63422"
                           zFract="0.50178916"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63556"
                           xFract="0.50197417"
                           y3="1.70467"
                           yFract="0.2353696"
                           z3="5.44573"
                           zFract="0.75191052"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44688"
                           xFract="0.75206931"
                           y3="0.00013"
                           yFract="0.00001795"
                           z3="5.31195"
                           zFract="0.73343906"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43084"
                           xFract="0.74985461"
                           y3="1.8191"
                           yFract="0.25116934"
                           z3="3.63768"
                           zFract="0.50226689"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64862"
                           xFract="0.50377741"
                           y3="3.65745"
                           yFract="0.5049966"
                           z3="0.04122"
                           zFract="0.00569139"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64055"
                           xFract="0.50266316"
                           y3="5.41289"
                           yFract="0.74737619"
                           z3="1.80961"
                           zFract="0.24985903"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39624"
                           xFract="0.74507727"
                           y3="3.62141"
                           yFract="0.50002043"
                           z3="1.83376"
                           zFract="0.2531935"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47657"
                           xFract="0.75616871"
                           y3="5.4534"
                           yFract="0.75296954"
                           z3="0.00207"
                           zFract="0.00028581"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63285"
                           xFract="0.50159999"
                           y3="3.61984"
                           yFract="0.49980366"
                           z3="3.5755"
                           zFract="0.49368148"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59651"
                           xFract="0.49658241"
                           y3="5.36855"
                           yFract="0.74125402"
                           z3="5.50109"
                           zFract="0.75955427"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4623"
                           xFract="0.7541984"
                           y3="3.55479"
                           yFract="0.49082198"
                           z3="5.45284"
                           zFract="0.75289222"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35878"
                           xFract="0.73990504"
                           y3="5.41572"
                           yFract="0.74776694"
                           z3="3.62061"
                           zFract="0.49990998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;;s5;s4s8s10;s10s11;s2;s9s13;s6s8;s5s10s15;s7;s3s4s8s11;s2s18;s1s9s17;s16;s7s8s15s17s20;s1s17s20s22;s2s13s18s19s22s23;s4s11s12s18;s11s12s16s21s25;s2s13s18s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s21s29;s9s13s14s20s22s24s29s30;s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.162">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22883"
                           xFract="0.99810922"
                           y3="0.02523"
                           yFract="0.00348359"
                           z3="7.22141"
                           zFract="0.99708472"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17963"
                           xFract="0.99131601"
                           y3="1.83453"
                           yFract="0.25329982"
                           z3="1.78471"
                           zFract="0.246421"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8492"
                           xFract="0.25532535"
                           y3="0.01868"
                           yFract="0.00257921"
                           z3="1.81821"
                           zFract="0.25104646"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76807"
                           xFract="0.24412346"
                           y3="1.83885"
                           yFract="0.25389629"
                           z3="0.02649"
                           zFract="0.00365756"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07058"
                           xFract="0.00974522"
                           y3="7.19344"
                           yFract="0.9932228"
                           z3="3.67728"
                           zFract="0.5077346"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06083"
                           xFract="0.00839901"
                           y3="1.90948"
                           yFract="0.26364842"
                           z3="5.4253"
                           zFract="0.74908968"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80759"
                           xFract="0.24958012"
                           y3="0.1004"
                           yFract="0.01386257"
                           z3="5.47665"
                           zFract="0.75617975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78711"
                           xFract="0.24675238"
                           y3="1.70349"
                           yFract="0.23520668"
                           z3="3.57035"
                           zFract="0.49297041"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20138"
                           xFract="0.99431911"
                           y3="3.67383"
                           yFract="0.50725824"
                           z3="7.23316"
                           zFract="0.99870708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23818"
                           xFract="0.99940021"
                           y3="5.39844"
                           yFract="0.74538103"
                           z3="1.89675"
                           zFract="0.26189074"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73809"
                           xFract="0.23998402"
                           y3="3.53878"
                           yFract="0.48861143"
                           z3="1.77703"
                           zFract="0.2453606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74709"
                           xFract="0.24122668"
                           y3="5.43756"
                           yFract="0.75078246"
                           z3="0.01768"
                           zFract="0.00244114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13401"
                           xFract="0.9850171"
                           y3="3.63215"
                           yFract="0.50150334"
                           z3="3.57921"
                           zFract="0.49419374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20148"
                           xFract="0.99433291"
                           y3="5.44561"
                           yFract="0.75189395"
                           z3="5.42032"
                           zFract="0.74840208"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9473"
                           xFract="0.26887036"
                           y3="3.58168"
                           yFract="0.49453478"
                           z3="5.38914"
                           zFract="0.74409695"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8808"
                           xFract="0.25968847"
                           y3="5.55895"
                           yFract="0.76754319"
                           z3="3.63454"
                           zFract="0.50183334"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64968"
                           xFract="0.50392377"
                           y3="0.02983"
                           yFract="0.00411873"
                           z3="7.20599"
                           zFract="0.99495563"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67062"
                           xFract="0.50681503"
                           y3="1.82868"
                           yFract="0.25249209"
                           z3="1.78781"
                           zFract="0.24684903"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30875"
                           xFract="0.73299723"
                           y3="0.02272"
                           yFract="0.00313703"
                           z3="1.84541"
                           zFract="0.25480206"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48615"
                           xFract="0.75749145"
                           y3="1.81575"
                           yFract="0.2507068"
                           z3="7.20725"
                           zFract="0.9951296"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64862"
                           xFract="0.50377741"
                           y3="7.20034"
                           yFract="0.99417551"
                           z3="3.63629"
                           zFract="0.50207497"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63319"
                           xFract="0.50164694"
                           y3="1.70626"
                           yFract="0.23558914"
                           z3="5.44718"
                           zFract="0.75211073"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44986"
                           xFract="0.75248076"
                           y3="7.23958"
                           yFract="0.99959351"
                           z3="5.31795"
                           zFract="0.7342675"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43651"
                           xFract="0.75063748"
                           y3="1.8199"
                           yFract="0.2512798"
                           z3="3.63289"
                           zFract="0.50160552"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65284"
                           xFract="0.50436008"
                           y3="3.65966"
                           yFract="0.50530174"
                           z3="0.05005"
                           zFract="0.00691057"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6440"
                           xFract="0.50313951"
                           y3="5.40481"
                           yFract="0.74626056"
                           z3="1.80419"
                           zFract="0.24911067"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40273"
                           xFract="0.74597337"
                           y3="3.61214"
                           yFract="0.49874049"
                           z3="1.84375"
                           zFract="0.25457285"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4837"
                           xFract="0.75715317"
                           y3="5.45503"
                           yFract="0.7531946"
                           z3="0.00331"
                           zFract="0.00045702"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63258"
                           xFract="0.50156271"
                           y3="3.61484"
                           yFract="0.49911329"
                           z3="3.57611"
                           zFract="0.49376571"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59551"
                           xFract="0.49644433"
                           y3="5.37371"
                           yFract="0.74196647"
                           z3="5.50929"
                           zFract="0.76068647"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47303"
                           xFract="0.75567993"
                           y3="3.55202"
                           yFract="0.49043952"
                           z3="5.44291"
                           zFract="0.75152115"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35751"
                           xFract="0.73972969"
                           y3="5.41151"
                           yFract="0.74718565"
                           z3="3.6218"
                           zFract="0.50007428"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;;;s4s8;s11;s2s10;s9s13;s6s8;s5s15;s7;s3s4s8s11;s2s18;s1s9s17;s16;s7s8s15s17s20;s14s21;s2s13s18s19s22;s4s11s12s18;s11s12s16s21s25;s2s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s21s23s29;s9s13s14s20s22s24s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.163">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2197"
                           xFract="0.99684861"
                           y3="0.02842"
                           yFract="0.00392405"
                           z3="7.21348"
                           zFract="0.9959898"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16866"
                           xFract="0.98980135"
                           y3="1.8372"
                           yFract="0.25366847"
                           z3="1.78174"
                           zFract="0.24601092"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84838"
                           xFract="0.25521213"
                           y3="0.02236"
                           yFract="0.00308732"
                           z3="1.8182"
                           zFract="0.25104508"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77528"
                           xFract="0.24511897"
                           y3="1.8443"
                           yFract="0.25464879"
                           z3="0.02198"
                           zFract="0.00303485"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06498"
                           xFract="0.00897201"
                           y3="7.19429"
                           yFract="0.99334017"
                           z3="3.66983"
                           zFract="0.50670595"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06157"
                           xFract="0.00850118"
                           y3="1.91153"
                           yFract="0.26393147"
                           z3="5.42674"
                           zFract="0.74928851"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80547"
                           xFract="0.2492874"
                           y3="0.10464"
                           yFract="0.014448"
                           z3="5.47826"
                           zFract="0.75640205"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78346"
                           xFract="0.24624841"
                           y3="1.69587"
                           yFract="0.23415456"
                           z3="3.57532"
                           zFract="0.49365663"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20351"
                           xFract="0.9946132"
                           y3="3.67493"
                           yFract="0.50741012"
                           z3="7.23451"
                           zFract="0.99889348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22908"
                           xFract="0.99814374"
                           y3="5.40798"
                           yFract="0.74669825"
                           z3="1.90012"
                           zFract="0.26235605"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73592"
                           xFract="0.2396844"
                           y3="3.53333"
                           yFract="0.48785893"
                           z3="1.77484"
                           zFract="0.24505821"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74255"
                           xFract="0.24059982"
                           y3="5.4364"
                           yFract="0.7506223"
                           z3="0.0229"
                           zFract="0.00316188"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1305"
                           xFract="0.98453246"
                           y3="3.63632"
                           yFract="0.50207911"
                           z3="3.58011"
                           zFract="0.494318"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19947"
                           xFract="0.99405539"
                           y3="5.44358"
                           yFract="0.75161366"
                           z3="5.4163"
                           zFract="0.74784702"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94907"
                           xFract="0.26911475"
                           y3="3.57707"
                           yFract="0.49389826"
                           z3="5.38913"
                           zFract="0.74409557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88172"
                           xFract="0.2598155"
                           y3="5.56093"
                           yFract="0.76781658"
                           z3="3.63368"
                           zFract="0.5017146"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6524"
                           xFract="0.50429933"
                           y3="0.02951"
                           yFract="0.00407455"
                           z3="7.20312"
                           zFract="0.99455936"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67253"
                           xFract="0.50707875"
                           y3="1.82377"
                           yFract="0.25181415"
                           z3="1.79527"
                           zFract="0.24787905"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30363"
                           xFract="0.73229029"
                           y3="0.02485"
                           yFract="0.00343112"
                           z3="1.84066"
                           zFract="0.25414621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49085"
                           xFract="0.75814039"
                           y3="1.82165"
                           yFract="0.25152143"
                           z3="7.19877"
                           zFract="0.99395874"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64949"
                           xFract="0.50389754"
                           y3="7.19932"
                           yFract="0.99403468"
                           z3="3.63848"
                           zFract="0.50237735"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63086"
                           xFract="0.50132523"
                           y3="1.70899"
                           yFract="0.23596608"
                           z3="5.44845"
                           zFract="0.75228608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45305"
                           xFract="0.75292122"
                           y3="7.2364"
                           yFract="0.99915444"
                           z3="5.32505"
                           zFract="0.73524782"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44233"
                           xFract="0.75144107"
                           y3="1.82043"
                           yFract="0.25135298"
                           z3="3.62792"
                           zFract="0.50091929"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65699"
                           xFract="0.50493309"
                           y3="3.66146"
                           yFract="0.50555028"
                           z3="0.05879"
                           zFract="0.00811734"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64703"
                           xFract="0.50355788"
                           y3="5.39669"
                           yFract="0.7451394"
                           z3="1.79833"
                           zFract="0.24830156"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40962"
                           xFract="0.74692469"
                           y3="3.60275"
                           yFract="0.49744398"
                           z3="1.85345"
                           zFract="0.25591217"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49067"
                           xFract="0.75811554"
                           y3="5.45686"
                           yFract="0.75344728"
                           z3="0.00465"
                           zFract="0.00064204"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63187"
                           xFract="0.50146468"
                           y3="3.60946"
                           yFract="0.49837046"
                           z3="3.57709"
                           zFract="0.49390102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59485"
                           xFract="0.49635321"
                           y3="5.37957"
                           yFract="0.74277558"
                           z3="5.51741"
                           zFract="0.76180762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48328"
                           xFract="0.75709518"
                           y3="3.54979"
                           yFract="0.49013162"
                           z3="5.43262"
                           zFract="0.75010038"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35665"
                           xFract="0.73961094"
                           y3="5.40722"
                           yFract="0.74659331"
                           z3="3.62321"
                           zFract="0.50026897"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;;;s4s8;s11;s2s10;s9s13;s6s8;s5s15;s7;s3s4s8s11;s2s18;s1s9s17;s16;s7s8s15s17s20;s14s21;s2s13s18s19s22;s4s11s12s18;s11s12s16s21s25;s2s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s21s23s29;s9s13s14s20s22s24s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.164">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2103"
                           xFract="0.99555072"
                           y3="0.03156"
                           yFract="0.0043576"
                           z3="7.20567"
                           zFract="0.99491144"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1576"
                           xFract="0.98827425"
                           y3="1.83931"
                           yFract="0.25395981"
                           z3="1.77893"
                           zFract="0.24562293"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84731"
                           xFract="0.25506439"
                           y3="0.02595"
                           yFract="0.00358301"
                           z3="1.81754"
                           zFract="0.25095395"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78306"
                           xFract="0.24619318"
                           y3="1.84982"
                           yFract="0.25541096"
                           z3="0.01726"
                           zFract="0.00238315"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05839"
                           xFract="0.00806211"
                           y3="7.1956"
                           yFract="0.99352104"
                           z3="3.66159"
                           zFract="0.50556822"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0622"
                           xFract="0.00858817"
                           y3="1.91311"
                           yFract="0.26414963"
                           z3="5.42802"
                           zFract="0.74946524"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80318"
                           xFract="0.24897122"
                           y3="0.10802"
                           yFract="0.01491469"
                           z3="5.4800"
                           zFract="0.7566423"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7800"
                           xFract="0.24577067"
                           y3="1.68914"
                           yFract="0.23322532"
                           z3="3.58057"
                           zFract="0.49438152"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20608"
                           xFract="0.99496805"
                           y3="3.6759"
                           yFract="0.50754406"
                           z3="7.23596"
                           zFract="0.99909369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21975"
                           xFract="0.99685552"
                           y3="5.41839"
                           yFract="0.74813559"
                           z3="1.90304"
                           zFract="0.26275923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73417"
                           xFract="0.23944277"
                           y3="3.52845"
                           yFract="0.48718513"
                           z3="1.77325"
                           zFract="0.24483868"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73815"
                           xFract="0.2399923"
                           y3="5.43524"
                           yFract="0.75046213"
                           z3="0.02822"
                           zFract="0.00389643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.12819"
                           xFract="0.98421351"
                           y3="3.64058"
                           yFract="0.5026673"
                           z3="3.58156"
                           zFract="0.49451821"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19798"
                           xFract="0.99384966"
                           y3="5.44114"
                           yFract="0.75127676"
                           z3="5.41205"
                           zFract="0.74726021"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9500"
                           xFract="0.26924315"
                           y3="3.57253"
                           yFract="0.49327141"
                           z3="5.38915"
                           zFract="0.74409833"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88233"
                           xFract="0.25989973"
                           y3="5.56164"
                           yFract="0.76791461"
                           z3="3.63293"
                           zFract="0.50161104"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65506"
                           xFract="0.50466661"
                           y3="0.02874"
                           yFract="0.00396823"
                           z3="7.20053"
                           zFract="0.99420175"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67394"
                           xFract="0.50727343"
                           y3="1.8187"
                           yFract="0.25111411"
                           z3="1.80295"
                           zFract="0.24893946"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29962"
                           xFract="0.73173662"
                           y3="0.02675"
                           yFract="0.00369346"
                           z3="1.83549"
                           zFract="0.25343237"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49521"
                           xFract="0.75874239"
                           y3="1.82754"
                           yFract="0.25233468"
                           z3="7.19015"
                           zFract="0.99276854"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65015"
                           xFract="0.50398866"
                           y3="7.19874"
                           yFract="0.99395459"
                           z3="3.6408"
                           zFract="0.50269768"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62866"
                           xFract="0.50102147"
                           y3="1.71287"
                           yFract="0.23650181"
                           z3="5.44948"
                           zFract="0.7524283"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45642"
                           xFract="0.75338653"
                           y3="7.23316"
                           yFract="0.99870708"
                           z3="5.33321"
                           zFract="0.7363745"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44829"
                           xFract="0.75226399"
                           y3="1.82061"
                           yFract="0.25137783"
                           z3="3.62283"
                           zFract="0.5002165"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6611"
                           xFract="0.50550057"
                           y3="3.66281"
                           yFract="0.50573667"
                           z3="0.0674"
                           zFract="0.00930615"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64961"
                           xFract="0.50391411"
                           y3="5.38856"
                           yFract="0.74401686"
                           z3="1.79209"
                           zFract="0.24743998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41688"
                           xFract="0.7479271"
                           y3="3.59329"
                           yFract="0.49613781"
                           z3="1.8628"
                           zFract="0.25720315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49746"
                           xFract="0.75905306"
                           y3="5.45884"
                           yFract="0.75372066"
                           z3="0.00612"
                           zFract="0.00084501"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6307"
                           xFract="0.50130314"
                           y3="3.60372"
                           yFract="0.49757792"
                           z3="3.57847"
                           zFract="0.49409156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59454"
                           xFract="0.4963104"
                           y3="5.38609"
                           yFract="0.74367582"
                           z3="5.52544"
                           zFract="0.76291635"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49296"
                           xFract="0.75843173"
                           y3="3.54818"
                           yFract="0.48990932"
                           z3="5.42201"
                           zFract="0.74863542"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35612"
                           xFract="0.73953776"
                           y3="5.40289"
                           yFract="0.74599546"
                           z3="3.62487"
                           zFract="0.50049817"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;;;s4s8;s11;s2s10;s9s13;s6s8;s5s15;s7;s3s4s8s11;s2s18;s1s9s17;s16;s7s8s15s17s20;s14s21;s2s13s18s19s22;s4s11s12s18;s11s12s16s21s25;s2s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s21s23s29;s9s13s14s20s22s24s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.165">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20071"
                           xFract="0.9942266"
                           y3="0.03464"
                           yFract="0.00478286"
                           z3="7.19799"
                           zFract="0.99385104"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14655"
                           xFract="0.98674854"
                           y3="1.84078"
                           yFract="0.25416278"
                           z3="1.77626"
                           zFract="0.24525428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84598"
                           xFract="0.25488076"
                           y3="0.02944"
                           yFract="0.00406488"
                           z3="1.81619"
                           zFract="0.25076755"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79141"
                           xFract="0.24734609"
                           y3="1.85535"
                           yFract="0.2561745"
                           z3="0.01238"
                           zFract="0.00170935"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05079"
                           xFract="0.00701275"
                           y3="7.19739"
                           yFract="0.99376819"
                           z3="3.65258"
                           zFract="0.50432418"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06274"
                           xFract="0.00866273"
                           y3="1.91418"
                           yFract="0.26429736"
                           z3="5.42913"
                           zFract="0.7496185"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80071"
                           xFract="0.24863017"
                           y3="0.11048"
                           yFract="0.01525435"
                           z3="5.48186"
                           zFract="0.75689911"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77673"
                           xFract="0.24531917"
                           y3="1.68337"
                           yFract="0.23242864"
                           z3="3.5861"
                           zFract="0.49514506"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20908"
                           xFract="0.99538227"
                           y3="3.67676"
                           yFract="0.5076628"
                           z3="7.23752"
                           zFract="0.99930908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21021"
                           xFract="0.9955383"
                           y3="5.42967"
                           yFract="0.74969306"
                           z3="1.9055"
                           zFract="0.26309889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73281"
                           xFract="0.23925499"
                           y3="3.52417"
                           yFract="0.48659418"
                           z3="1.77231"
                           zFract="0.24470889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73389"
                           xFract="0.23940411"
                           y3="5.43411"
                           yFract="0.75030611"
                           z3="0.03365"
                           zFract="0.00464617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.12725"
                           xFract="0.98408373"
                           y3="3.64493"
                           yFract="0.50326792"
                           z3="3.58355"
                           zFract="0.49479298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19709"
                           xFract="0.99372677"
                           y3="5.4383"
                           yFract="0.75088464"
                           z3="5.40757"
                           zFract="0.74664164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.95008"
                           xFract="0.2692542"
                           y3="3.56813"
                           yFract="0.49266388"
                           z3="5.38922"
                           zFract="0.74410799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88261"
                           xFract="0.25993839"
                           y3="5.56103"
                           yFract="0.76783039"
                           z3="3.63228"
                           zFract="0.50152129"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65766"
                           xFract="0.5050256"
                           y3="0.02755"
                           yFract="0.00380392"
                           z3="7.19825"
                           zFract="0.99388694"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67479"
                           xFract="0.50739079"
                           y3="1.8135"
                           yFract="0.25039613"
                           z3="1.81082"
                           zFract="0.2500261"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29675"
                           xFract="0.73134034"
                           y3="0.02838"
                           yFract="0.00391852"
                           z3="1.82991"
                           zFract="0.25266192"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49914"
                           xFract="0.75928502"
                           y3="1.83341"
                           yFract="0.25314517"
                           z3="7.18139"
                           zFract="0.99155902"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65064"
                           xFract="0.50405632"
                           y3="7.19859"
                           yFract="0.99393388"
                           z3="3.64327"
                           zFract="0.50303872"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62665"
                           xFract="0.50074394"
                           y3="1.71792"
                           yFract="0.23719908"
                           z3="5.45026"
                           zFract="0.75253599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45992"
                           xFract="0.75386978"
                           y3="7.22989"
                           yFract="0.99825558"
                           z3="5.34239"
                           zFract="0.73764202"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45436"
                           xFract="0.7531021"
                           y3="1.82032"
                           yFract="0.25133779"
                           z3="3.61772"
                           zFract="0.49951094"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66521"
                           xFract="0.50606805"
                           y3="3.66367"
                           yFract="0.50585542"
                           z3="0.07581"
                           zFract="0.01046735"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65174"
                           xFract="0.5042082"
                           y3="5.38049"
                           yFract="0.74290261"
                           z3="1.78551"
                           zFract="0.24653146"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42445"
                           xFract="0.74897232"
                           y3="3.58384"
                           yFract="0.49483302"
                           z3="1.8717"
                           zFract="0.25843201"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50403"
                           xFract="0.7599602"
                           y3="5.46092"
                           yFract="0.75400786"
                           z3="0.00769"
                           zFract="0.00106178"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62903"
                           xFract="0.50107255"
                           y3="3.59763"
                           yFract="0.49673705"
                           z3="3.58026"
                           zFract="0.49433871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59455"
                           xFract="0.49631178"
                           y3="5.39322"
                           yFract="0.74466029"
                           z3="5.53336"
                           zFract="0.76400989"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50197"
                           xFract="0.75967577"
                           y3="3.54723"
                           yFract="0.48977815"
                           z3="5.41114"
                           zFract="0.74713456"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35587"
                           xFract="0.73950325"
                           y3="5.39857"
                           yFract="0.74539898"
                           z3="3.62677"
                           zFract="0.50076051"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;;;s4s8;s11;s2s10;s9s13;s6s8;s5s15;s7;s3s4s8s11;s2s18;s1s9s17;s16;s7s8s15s17s20;s14s21;s2s13s18s19s22;s4s11s12s18;s11s12s16s21s25;s2s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s21s23s29;s9s13s14s20s22s24s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.166">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19101"
                           xFract="0.99288729"
                           y3="0.03769"
                           yFract="0.00520399"
                           z3="7.1905"
                           zFract="0.99281687"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13565"
                           xFract="0.98524354"
                           y3="1.84157"
                           yFract="0.25427185"
                           z3="1.7737"
                           zFract="0.24490081"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84439"
                           xFract="0.25466122"
                           y3="0.03283"
                           yFract="0.00453295"
                           z3="1.81411"
                           zFract="0.25048036"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80032"
                           xFract="0.24857633"
                           y3="1.86087"
                           yFract="0.25693667"
                           z3="0.00736"
                           zFract="0.00101622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04213"
                           xFract="0.00581703"
                           y3="7.19967"
                           yFract="0.994083"
                           z3="3.64283"
                           zFract="0.50297797"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0632"
                           xFract="0.00872624"
                           y3="1.91469"
                           yFract="0.26436778"
                           z3="5.43005"
                           zFract="0.74974553"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79804"
                           xFract="0.24826152"
                           y3="0.11194"
                           yFract="0.01545594"
                           z3="5.48386"
                           zFract="0.75717526"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77364"
                           xFract="0.24489253"
                           y3="1.6786"
                           yFract="0.23177003"
                           z3="3.59186"
                           zFract="0.49594037"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21251"
                           xFract="0.99585586"
                           y3="3.67751"
                           yFract="0.50776635"
                           z3="7.23919"
                           zFract="0.99953966"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20049"
                           xFract="0.99419622"
                           y3="5.44178"
                           yFract="0.75136513"
                           z3="1.90745"
                           zFract="0.26336813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73183"
                           xFract="0.23911968"
                           y3="3.52052"
                           yFract="0.48609021"
                           z3="1.7721"
                           zFract="0.24467989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72977"
                           xFract="0.23883525"
                           y3="5.43303"
                           yFract="0.75015699"
                           z3="0.03919"
                           zFract="0.0054111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.12784"
                           xFract="0.98416519"
                           y3="3.64936"
                           yFract="0.50387959"
                           z3="3.58605"
                           zFract="0.49513816"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19686"
                           xFract="0.99369502"
                           y3="5.43508"
                           yFract="0.75044004"
                           z3="5.40284"
                           zFract="0.74598855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94932"
                           xFract="0.26914926"
                           y3="3.56396"
                           yFract="0.49208812"
                           z3="5.38934"
                           zFract="0.74412456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88257"
                           xFract="0.25993286"
                           y3="5.55908"
                           yFract="0.76756114"
                           z3="3.63175"
                           zFract="0.50144811"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66017"
                           xFract="0.50537216"
                           y3="0.02595"
                           yFract="0.00358301"
                           z3="7.1963"
                           zFract="0.99361769"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67505"
                           xFract="0.50742669"
                           y3="1.80819"
                           yFract="0.24966296"
                           z3="1.81886"
                           zFract="0.25113621"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29504"
                           xFract="0.73110424"
                           y3="0.0297"
                           yFract="0.00410078"
                           z3="1.82392"
                           zFract="0.25183486"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50256"
                           xFract="0.75975723"
                           y3="1.8393"
                           yFract="0.25395843"
                           z3="7.17252"
                           zFract="0.99033431"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65097"
                           xFract="0.50410188"
                           y3="7.19886"
                           yFract="0.99397116"
                           z3="3.64591"
                           zFract="0.50340323"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6249"
                           xFract="0.50050231"
                           y3="1.72414"
                           yFract="0.23805789"
                           z3="5.45076"
                           zFract="0.75260503"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46353"
                           xFract="0.75436823"
                           y3="7.22662"
                           yFract="0.99780408"
                           z3="5.35253"
                           zFract="0.73904208"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4605"
                           xFract="0.75394987"
                           y3="1.81949"
                           yFract="0.25122319"
                           z3="3.61269"
                           zFract="0.49881643"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66936"
                           xFract="0.50664105"
                           y3="3.6640"
                           yFract="0.50590098"
                           z3="0.08397"
                           zFract="0.01159402"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65341"
                           xFract="0.50443878"
                           y3="5.37251"
                           yFract="0.74180079"
                           z3="1.77868"
                           zFract="0.24558842"/>
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                           id="a27"
                           x3="5.43225"
                           xFract="0.75004929"
                           y3="3.57447"
                           yFract="0.49353927"
                           z3="1.88007"
                           zFract="0.25958768"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51036"
                           xFract="0.76083421"
                           y3="5.46303"
                           yFract="0.75429919"
                           z3="0.00939"
                           zFract="0.00129651"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62684"
                           xFract="0.50077017"
                           y3="3.59122"
                           yFract="0.495852"
                           z3="3.58248"
                           zFract="0.49464524"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59488"
                           xFract="0.49635735"
                           y3="5.40092"
                           yFract="0.74572345"
                           z3="5.54115"
                           zFract="0.76508549"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51021"
                           xFract="0.7608135"
                           y3="3.54698"
                           yFract="0.48974363"
                           z3="5.40009"
                           zFract="0.74560885"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35582"
                           xFract="0.73949634"
                           y3="5.39431"
                           yFract="0.74481079"
                           z3="3.62892"
                           zFract="0.50105737"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a24" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;;;s4s8;s11;s2s10;s9s13;s6s8;s5s15;s7;s3s4s8s11;s2s18;s1s9s17;s16;s7s8s15s17s20;s14s21;s2s13s18s19s22;s4s11s12s18;s11s12s16s21s25;s2s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s21s23s29;s9s13s14s20s22s24s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.167">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18129"
                           xFract="0.99154521"
                           y3="0.04071"
                           yFract="0.00562097"
                           z3="7.18323"
                           zFract="0.99181308"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12504"
                           xFract="0.98377858"
                           y3="1.8416"
                           yFract="0.254276"
                           z3="1.77122"
                           zFract="0.24455839"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84251"
                           xFract="0.25440164"
                           y3="0.03611"
                           yFract="0.00498583"
                           z3="1.81126"
                           zFract="0.25008685"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80976"
                           xFract="0.24987974"
                           y3="1.86634"
                           yFract="0.25769193"
                           z3="0.00226"
                           zFract="0.00031205"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03243"
                           xFract="0.00447772"
                           y3="7.20244"
                           yFract="0.99446547"
                           z3="3.63237"
                           zFract="0.50153372"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0636"
                           xFract="0.00878147"
                           y3="1.91462"
                           yFract="0.26435812"
                           z3="5.43075"
                           zFract="0.74984218"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79515"
                           xFract="0.24786249"
                           y3="0.11233"
                           yFract="0.01550979"
                           z3="5.4860"
                           zFract="0.75747074"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77072"
                           xFract="0.24448935"
                           y3="1.67489"
                           yFract="0.23125778"
                           z3="3.59783"
                           zFract="0.49676466"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21637"
                           xFract="0.99638883"
                           y3="3.67814"
                           yFract="0.50785334"
                           z3="7.24096"
                           zFract="0.99978405"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19063"
                           xFract="0.99283482"
                           y3="5.45471"
                           yFract="0.75315042"
                           z3="1.90885"
                           zFract="0.26356143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73122"
                           xFract="0.23903545"
                           y3="3.5175"
                           yFract="0.48567323"
                           z3="1.77267"
                           zFract="0.2447586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72577"
                           xFract="0.23828295"
                           y3="5.43202"
                           yFract="0.75001754"
                           z3="0.04483"
                           zFract="0.00618983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13011"
                           xFract="0.98447862"
                           y3="3.65388"
                           yFract="0.50450368"
                           z3="3.58904"
                           zFract="0.495551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19736"
                           xFract="0.99376405"
                           y3="5.4315"
                           yFract="0.74994574"
                           z3="5.39788"
                           zFract="0.74530371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94769"
                           xFract="0.2689242"
                           y3="3.56009"
                           yFract="0.49155377"
                           z3="5.38951"
                           zFract="0.74414803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88218"
                           xFract="0.25987901"
                           y3="5.55578"
                           yFract="0.7671055"
                           z3="3.6313"
                           zFract="0.50138598"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66257"
                           xFract="0.50570354"
                           y3="0.02398"
                           yFract="0.003311"
                           z3="7.19471"
                           zFract="0.99339816"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67469"
                           xFract="0.50737699"
                           y3="1.80277"
                           yFract="0.2489146"
                           z3="1.82704"
                           zFract="0.25226565"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29452"
                           xFract="0.73103244"
                           y3="0.03066"
                           yFract="0.00423333"
                           z3="1.81752"
                           zFract="0.25095119"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50536"
                           xFract="0.76014384"
                           y3="1.84522"
                           yFract="0.25477582"
                           z3="7.16354"
                           zFract="0.98909441"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65118"
                           xFract="0.50413088"
                           y3="7.19953"
                           yFract="0.99406367"
                           z3="3.64871"
                           zFract="0.50378984"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62347"
                           xFract="0.50030487"
                           y3="1.73155"
                           yFract="0.23908102"
                           z3="5.45094"
                           zFract="0.75262988"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46719"
                           xFract="0.75487358"
                           y3="7.22338"
                           yFract="0.99735672"
                           z3="5.36356"
                           zFract="0.74056503"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46671"
                           xFract="0.7548073"
                           y3="1.81801"
                           yFract="0.25101884"
                           z3="3.60782"
                           zFract="0.49814402"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67356"
                           xFract="0.50722096"
                           y3="3.66373"
                           yFract="0.5058637"
                           z3="0.09178"
                           zFract="0.01267238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65463"
                           xFract="0.50460723"
                           y3="5.3647"
                           yFract="0.74072243"
                           z3="1.77166"
                           zFract="0.24461914"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44019"
                           xFract="0.7511456"
                           y3="3.56528"
                           yFract="0.49227037"
                           z3="1.88783"
                           zFract="0.26065913"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51641"
                           xFract="0.76166955"
                           y3="5.46511"
                           yFract="0.75458638"
                           z3="0.01119"
                           zFract="0.00154504"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62413"
                           xFract="0.50039599"
                           y3="3.58449"
                           yFract="0.49492276"
                           z3="3.58513"
                           zFract="0.49501113"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59551"
                           xFract="0.49644433"
                           y3="5.40914"
                           yFract="0.74685842"
                           z3="5.54877"
                           zFract="0.76613761"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51757"
                           xFract="0.76182972"
                           y3="3.5475"
                           yFract="0.48981543"
                           z3="5.38891"
                           zFract="0.74406519"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35591"
                           xFract="0.73950877"
                           y3="5.39015"
                           yFract="0.7442364"
                           z3="3.63132"
                           zFract="0.50138874"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;;;s4s8;s11;s2s10;s9s13;s6s8;s5s15;s7;s3s4s8s11;s2s18;s1s9s17;s16;s7s8s15s17s20;s14s21;s2s13s18s19s22;s4s11s12s18;s11s12s16s21s25;s2s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s21s23s29;s9s13s14s20s22s24s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.168">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17164"
                           xFract="0.9902128"
                           y3="0.04372"
                           yFract="0.00603657"
                           z3="7.17624"
                           zFract="0.99084794"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11486"
                           xFract="0.982373"
                           y3="1.84079"
                           yFract="0.25416416"
                           z3="1.7688"
                           zFract="0.24422425"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84035"
                           xFract="0.2541034"
                           y3="0.03926"
                           yFract="0.00542076"
                           z3="1.80762"
                           zFract="0.24958426"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81973"
                           xFract="0.25125633"
                           y3="1.87173"
                           yFract="0.25843615"
                           z3="7.23964"
                           zFract="0.9996018"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02167"
                           xFract="0.00299205"
                           y3="7.20572"
                           yFract="0.99491835"
                           z3="3.62126"
                           zFract="0.49999972"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06395"
                           xFract="0.00882979"
                           y3="1.91393"
                           yFract="0.26426285"
                           z3="5.43122"
                           zFract="0.74990708"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79203"
                           xFract="0.2474317"
                           y3="0.11158"
                           yFract="0.01540623"
                           z3="5.48827"
                           zFract="0.75778416"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76797"
                           xFract="0.24410965"
                           y3="1.67226"
                           yFract="0.23089464"
                           z3="3.60396"
                           zFract="0.49761105"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22066"
                           xFract="0.99698116"
                           y3="3.67867"
                           yFract="0.50792652"
                           z3="0.00031"
                           zFract="0.0000428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18064"
                           xFract="0.99145546"
                           y3="5.4684"
                           yFract="0.75504065"
                           z3="1.90966"
                           zFract="0.26367327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73098"
                           xFract="0.23900231"
                           y3="3.51514"
                           yFract="0.48534737"
                           z3="1.77408"
                           zFract="0.24495328"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72189"
                           xFract="0.23774723"
                           y3="5.43111"
                           yFract="0.74989189"
                           z3="0.05056"
                           zFract="0.00698099"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13425"
                           xFract="0.98505024"
                           y3="3.65847"
                           yFract="0.50513744"
                           z3="3.59246"
                           zFract="0.49602321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19867"
                           xFract="0.99394493"
                           y3="5.42758"
                           yFract="0.74940449"
                           z3="5.39267"
                           zFract="0.74458435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94519"
                           xFract="0.26857902"
                           y3="3.55663"
                           yFract="0.49107604"
                           z3="5.38976"
                           zFract="0.74418255"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88143"
                           xFract="0.25977546"
                           y3="5.55112"
                           yFract="0.76646208"
                           z3="3.63093"
                           zFract="0.50133489"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66483"
                           xFract="0.50601558"
                           y3="0.02167"
                           yFract="0.00299205"
                           z3="7.19352"
                           zFract="0.99323385"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67367"
                           xFract="0.50723615"
                           y3="1.79727"
                           yFract="0.2481552"
                           z3="1.83533"
                           zFract="0.25341028"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29518"
                           xFract="0.73112357"
                           y3="0.03124"
                           yFract="0.00431341"
                           z3="1.81072"
                           zFract="0.25001229"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50748"
                           xFract="0.76043655"
                           y3="1.8512"
                           yFract="0.2556015"
                           z3="7.15446"
                           zFract="0.9878407"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6513"
                           xFract="0.50414745"
                           y3="7.2006"
                           yFract="0.99421141"
                           z3="3.65168"
                           zFract="0.50419992"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62242"
                           xFract="0.50015989"
                           y3="1.74011"
                           yFract="0.24026292"
                           z3="5.45079"
                           zFract="0.75260917"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47086"
                           xFract="0.75538031"
                           y3="7.22022"
                           yFract="0.99692041"
                           z3="5.3754"
                           zFract="0.74219982"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47292"
                           xFract="0.75566474"
                           y3="1.8158"
                           yFract="0.2507137"
                           z3="3.60324"
                           zFract="0.49751164"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67785"
                           xFract="0.5078133"
                           y3="3.66281"
                           yFract="0.50573667"
                           z3="0.09917"
                           zFract="0.01369274"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65539"
                           xFract="0.50471217"
                           y3="5.35712"
                           yFract="0.73967584"
                           z3="1.76456"
                           zFract="0.24363882"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4482"
                           xFract="0.75225156"
                           y3="3.55637"
                           yFract="0.49104014"
                           z3="1.8949"
                           zFract="0.26163531"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52214"
                           xFract="0.76246071"
                           y3="5.46708"
                           yFract="0.75485839"
                           z3="0.0131"
                           zFract="0.00180876"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62087"
                           xFract="0.49994588"
                           y3="3.57748"
                           yFract="0.49395487"
                           z3="3.58824"
                           zFract="0.49544054"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59642"
                           xFract="0.49656998"
                           y3="5.41781"
                           yFract="0.74805551"
                           z3="5.55621"
                           zFract="0.76716487"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52395"
                           xFract="0.76271062"
                           y3="3.54883"
                           yFract="0.48999907"
                           z3="5.37767"
                           zFract="0.74251325"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35606"
                           xFract="0.73952948"
                           y3="5.38616"
                           yFract="0.74368549"
                           z3="3.63396"
                           zFract="0.50175326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s3s6s7;s2;s9;s8;s11;s2s10;s13;s4s6s8;s5s15;s4s7;s3s8s11;s2s18;s1s17;s16;s4s7s8s15s17s20;s14s21;s2s13s18s19s22;s11s12s18;s11s12s16s21s25;s2s9s10s13s18s24s25s26;s9s10s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s21s23;s13s14s20s22s24s29;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.169">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1622"
                           xFract="0.98890939"
                           y3="0.04672"
                           yFract="0.00645079"
                           z3="7.16958"
                           zFract="0.98992837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.10529"
                           xFract="0.98105163"
                           y3="1.83909"
                           yFract="0.25392943"
                           z3="1.76638"
                           zFract="0.24389011"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83789"
                           xFract="0.25376374"
                           y3="0.04229"
                           yFract="0.00583912"
                           z3="1.80318"
                           zFract="0.24897122"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83021"
                           xFract="0.25270334"
                           y3="1.87699"
                           yFract="0.25916241"
                           z3="7.2345"
                           zFract="0.9988921"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00986"
                           xFract="0.0013614"
                           y3="7.20951"
                           yFract="0.99544164"
                           z3="3.60956"
                           zFract="0.49838426"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06426"
                           xFract="0.0088726"
                           y3="1.91258"
                           yFract="0.26407645"
                           z3="5.43144"
                           zFract="0.74993745"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78868"
                           xFract="0.24696915"
                           y3="0.10962"
                           yFract="0.01513561"
                           z3="5.49066"
                           zFract="0.75811416"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76537"
                           xFract="0.24375066"
                           y3="1.67076"
                           yFract="0.23068753"
                           z3="3.61023"
                           zFract="0.49847677"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22537"
                           xFract="0.99763149"
                           y3="3.67908"
                           yFract="0.50798313"
                           z3="0.00227"
                           zFract="0.00031343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17059"
                           xFract="0.99006783"
                           y3="5.48279"
                           yFract="0.75702752"
                           z3="1.90983"
                           zFract="0.26369674"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73107"
                           xFract="0.23901474"
                           y3="3.51345"
                           yFract="0.48511403"
                           z3="1.7764"
                           zFract="0.24527361"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71813"
                           xFract="0.23722807"
                           y3="5.43031"
                           yFract="0.74978143"
                           z3="0.05638"
                           zFract="0.00778458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1404"
                           xFract="0.98589939"
                           y3="3.66312"
                           yFract="0.50577948"
                           z3="3.59627"
                           zFract="0.49654927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20084"
                           xFract="0.99424455"
                           y3="5.42335"
                           yFract="0.74882044"
                           z3="5.38725"
                           zFract="0.74383599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94179"
                           xFract="0.26810957"
                           y3="3.55368"
                           yFract="0.49066872"
                           z3="5.39008"
                           zFract="0.74422674"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88032"
                           xFract="0.2596222"
                           y3="5.5451"
                           yFract="0.76563088"
                           z3="3.63061"
                           zFract="0.50129071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66691"
                           xFract="0.50630278"
                           y3="0.01907"
                           yFract="0.00263306"
                           z3="7.19276"
                           zFract="0.99312891"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67194"
                           xFract="0.50699728"
                           y3="1.79171"
                           yFract="0.24738751"
                           z3="1.84371"
                           zFract="0.25456733"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29703"
                           xFract="0.73137901"
                           y3="0.0314"
                           yFract="0.00433551"
                           z3="1.80355"
                           zFract="0.2490223"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50882"
                           xFract="0.76062157"
                           y3="1.85727"
                           yFract="0.25643961"
                           z3="7.14532"
                           zFract="0.98657871"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65133"
                           xFract="0.50415159"
                           y3="7.20203"
                           yFract="0.99440886"
                           z3="3.65485"
                           zFract="0.50463761"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6218"
                           xFract="0.50007428"
                           y3="1.74979"
                           yFract="0.24159948"
                           z3="5.45028"
                           zFract="0.75253876"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47446"
                           xFract="0.75587737"
                           y3="7.21717"
                           yFract="0.99649929"
                           z3="5.38796"
                           zFract="0.74393402"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47912"
                           xFract="0.75652079"
                           y3="1.81278"
                           yFract="0.25029672"
                           z3="3.59904"
                           zFract="0.49693173"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68225"
                           xFract="0.50842082"
                           y3="3.66119"
                           yFract="0.505513"
                           z3="0.10605"
                           zFract="0.01464269"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6557"
                           xFract="0.50475497"
                           y3="5.34983"
                           yFract="0.73866928"
                           z3="1.75746"
                           zFract="0.2426585"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45616"
                           xFract="0.75335063"
                           y3="3.54787"
                           yFract="0.48986652"
                           z3="1.9012"
                           zFract="0.26250517"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52751"
                           xFract="0.76320217"
                           y3="5.46886"
                           yFract="0.75510416"
                           z3="0.0151"
                           zFract="0.00208491"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61707"
                           xFract="0.4994212"
                           y3="3.57022"
                           yFract="0.49295246"
                           z3="3.59179"
                           zFract="0.4959307"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59759"
                           xFract="0.49673153"
                           y3="5.42686"
                           yFract="0.74930508"
                           z3="5.56343"
                           zFract="0.76816176"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52925"
                           xFract="0.76344241"
                           y3="3.55099"
                           yFract="0.49029731"
                           z3="5.36644"
                           zFract="0.74096268"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35618"
                           xFract="0.73954605"
                           y3="5.38237"
                           yFract="0.74316219"
                           z3="3.63684"
                           zFract="0.50215091"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s3s6s7;s2;s9;s8;s11;s2s10;s13;s4s6s8;s5s15;s4s7;s3s8s11;s2s18;s1s17;s16;s4s7s8s15s17s20;s14s21;s2s13s18s19s22;s11s12s18;s11s12s16s21s25;s2s9s10s13s18s24s25s26;s9s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s21s23;s13s14s20s22s24s29;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.170">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15309"
                           xFract="0.98765154"
                           y3="0.04973"
                           yFract="0.00686639"
                           z3="7.16333"
                           zFract="0.98906541"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.0965"
                           xFract="0.97983797"
                           y3="1.83641"
                           yFract="0.25355939"
                           z3="1.76393"
                           zFract="0.24355183"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83512"
                           xFract="0.25338128"
                           y3="0.04519"
                           yFract="0.00623954"
                           z3="1.79793"
                           zFract="0.24824633"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84117"
                           xFract="0.25421662"
                           y3="1.88208"
                           yFract="0.25986521"
                           z3="7.22941"
                           zFract="0.99818931"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23957"
                           xFract="0.99959213"
                           y3="7.21382"
                           yFract="0.99603674"
                           z3="3.59735"
                           zFract="0.49669839"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06452"
                           xFract="0.0089085"
                           y3="1.91055"
                           yFract="0.26379616"
                           z3="5.4314"
                           zFract="0.74993193"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7851"
                           xFract="0.24647485"
                           y3="0.10639"
                           yFract="0.01468963"
                           z3="5.49317"
                           zFract="0.75846072"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76293"
                           xFract="0.24341376"
                           y3="1.6704"
                           yFract="0.23063783"
                           z3="3.61658"
                           zFract="0.49935354"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23047"
                           xFract="0.99833566"
                           y3="3.67937"
                           yFract="0.50802317"
                           z3="0.00432"
                           zFract="0.00059648"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16052"
                           xFract="0.98867743"
                           y3="5.49782"
                           yFract="0.75910277"
                           z3="1.90933"
                           zFract="0.26362771"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7315"
                           xFract="0.23907411"
                           y3="3.51245"
                           yFract="0.48497596"
                           z3="1.77966"
                           zFract="0.24572373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71452"
                           xFract="0.23672963"
                           y3="5.42965"
                           yFract="0.7496903"
                           z3="0.06226"
                           zFract="0.00859645"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.14872"
                           xFract="0.98704816"
                           y3="3.66782"
                           yFract="0.50642842"
                           z3="3.6004"
                           zFract="0.49711951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20394"
                           xFract="0.99467258"
                           y3="5.41887"
                           yFract="0.74820187"
                           z3="5.38163"
                           zFract="0.74306002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.93749"
                           xFract="0.26751585"
                           y3="3.55136"
                           yFract="0.49034839"
                           z3="5.39049"
                           zFract="0.74428335"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87884"
                           xFract="0.25941785"
                           y3="5.53773"
                           yFract="0.76461328"
                           z3="3.63033"
                           zFract="0.50125205"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66878"
                           xFract="0.50656097"
                           y3="0.01623"
                           yFract="0.00224093"
                           z3="7.19245"
                           zFract="0.99308611"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66949"
                           xFract="0.506659"
                           y3="1.78611"
                           yFract="0.2466143"
                           z3="1.85213"
                           zFract="0.25572991"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30005"
                           xFract="0.73179599"
                           y3="0.03112"
                           yFract="0.00429684"
                           z3="1.79603"
                           zFract="0.24798399"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50929"
                           xFract="0.76068647"
                           y3="1.86347"
                           yFract="0.25729566"
                           z3="7.13614"
                           zFract="0.9853112"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65129"
                           xFract="0.50414607"
                           y3="7.2038"
                           yFract="0.99465325"
                           z3="3.6582"
                           zFract="0.50510016"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62169"
                           xFract="0.5000591"
                           y3="1.76055"
                           yFract="0.24308515"
                           z3="5.44939"
                           zFract="0.75241587"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47796"
                           xFract="0.75636063"
                           y3="7.21425"
                           yFract="0.99609611"
                           z3="5.40113"
                           zFract="0.74575245"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48525"
                           xFract="0.75736718"
                           y3="1.80889"
                           yFract="0.24975961"
                           z3="3.59534"
                           zFract="0.49642086"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68678"
                           xFract="0.50904629"
                           y3="3.6588"
                           yFract="0.505183"
                           z3="0.11231"
                           zFract="0.01550702"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65555"
                           xFract="0.50473426"
                           y3="5.34291"
                           yFract="0.73771381"
                           z3="1.75049"
                           zFract="0.24169613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46399"
                           xFract="0.75443174"
                           y3="3.5399"
                           yFract="0.48876607"
                           z3="1.90667"
                           zFract="0.26326043"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53248"
                           xFract="0.76388839"
                           y3="5.47035"
                           yFract="0.75530989"
                           z3="0.01716"
                           zFract="0.00236934"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61276"
                           xFract="0.4988261"
                           y3="3.56275"
                           yFract="0.49192105"
                           z3="3.59576"
                           zFract="0.49647885"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5990"
                           xFract="0.49692621"
                           y3="5.43621"
                           yFract="0.75059606"
                           z3="5.57039"
                           zFract="0.76912275"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53337"
                           xFract="0.76401128"
                           y3="3.55403"
                           yFract="0.49071705"
                           z3="5.35532"
                           zFract="0.7394273"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3562"
                           xFract="0.73954881"
                           y3="5.37884"
                           yFract="0.74267479"
                           z3="3.63993"
                           zFract="0.50257755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s3s6s7;s2;s5s9;s8;s11;s2s10;s5s13;s4s6s8;s15;s4s7;s3s8s11;s2s18;s1s17;s16;s4s7s8s15s17s20;s5s14s21;s2s13s18s19s22;s11s12s18;s11s12s16s21s25;s2s9s10s13s18s24s25s26;s9s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s21s23;s13s14s20s22s24s29;s5s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.171">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.14446"
                           xFract="0.98645997"
                           y3="0.05276"
                           yFract="0.00728475"
                           z3="7.15756"
                           zFract="0.98826873"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08869"
                           xFract="0.97875961"
                           y3="1.8327"
                           yFract="0.25304714"
                           z3="1.7614"
                           zFract="0.24320251"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83202"
                           xFract="0.25295325"
                           y3="0.04795"
                           yFract="0.00662062"
                           z3="1.7919"
                           zFract="0.24741375"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85258"
                           xFract="0.25579204"
                           y3="1.88695"
                           yFract="0.26053762"
                           z3="7.22443"
                           zFract="0.9975017"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22578"
                           xFract="0.9976881"
                           y3="7.21866"
                           yFract="0.99670502"
                           z3="3.58471"
                           zFract="0.49495314"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06474"
                           xFract="0.00893887"
                           y3="1.9078"
                           yFract="0.26341646"
                           z3="5.43108"
                           zFract="0.74988775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7813"
                           xFract="0.24595017"
                           y3="0.10185"
                           yFract="0.01406278"
                           z3="5.49577"
                           zFract="0.75881972"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76062"
                           xFract="0.24309481"
                           y3="1.67119"
                           yFract="0.23074691"
                           z3="3.62297"
                           zFract="0.50023583"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23596"
                           xFract="0.99909369"
                           y3="3.67951"
                           yFract="0.5080425"
                           z3="0.00644"
                           zFract="0.00088919"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1505"
                           xFract="0.98729393"
                           y3="5.5134"
                           yFract="0.76125395"
                           z3="1.90811"
                           zFract="0.26345926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73226"
                           xFract="0.23917905"
                           y3="3.51214"
                           yFract="0.48493315"
                           z3="1.78391"
                           zFract="0.24631054"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71105"
                           xFract="0.23625051"
                           y3="5.42915"
                           yFract="0.74962126"
                           z3="0.0682"
                           zFract="0.00941661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15931"
                           xFract="0.98851036"
                           y3="3.67255"
                           yFract="0.50708151"
                           z3="3.60476"
                           zFract="0.49772151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20803"
                           xFract="0.9952373"
                           y3="5.41419"
                           yFract="0.74755569"
                           z3="5.37584"
                           zFract="0.74226057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.93225"
                           xFract="0.26679235"
                           y3="3.54978"
                           yFract="0.49013024"
                           z3="5.39103"
                           zFract="0.74435791"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87698"
                           xFract="0.25916103"
                           y3="5.52904"
                           yFract="0.76341342"
                           z3="3.63006"
                           zFract="0.50121477"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67041"
                           xFract="0.50678603"
                           y3="0.01323"
                           yFract="0.00182671"
                           z3="7.19264"
                           zFract="0.99311235"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6663"
                           xFract="0.50621855"
                           y3="1.78047"
                           yFract="0.24583557"
                           z3="1.86056"
                           zFract="0.25689387"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30421"
                           xFract="0.73237037"
                           y3="0.03037"
                           yFract="0.00419329"
                           z3="1.78818"
                           zFract="0.24690011"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50883"
                           xFract="0.76062295"
                           y3="1.86981"
                           yFract="0.25817105"
                           z3="7.12697"
                           zFract="0.98404506"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6512"
                           xFract="0.50413364"
                           y3="7.20589"
                           yFract="0.99494182"
                           z3="3.66174"
                           zFract="0.50558894"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62213"
                           xFract="0.50011985"
                           y3="1.77234"
                           yFract="0.24471303"
                           z3="5.44812"
                           zFract="0.75224052"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48126"
                           xFract="0.75681627"
                           y3="7.21151"
                           yFract="0.99571779"
                           z3="5.41477"
                           zFract="0.74763577"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49125"
                           xFract="0.75819562"
                           y3="1.80408"
                           yFract="0.24909548"
                           z3="3.59226"
                           zFract="0.49599559"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69145"
                           xFract="0.5096911"
                           y3="3.6556"
                           yFract="0.50474116"
                           z3="0.11787"
                           zFract="0.01627471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65496"
                           xFract="0.5046528"
                           y3="5.33645"
                           yFract="0.73682186"
                           z3="1.74376"
                           zFract="0.24076689"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47159"
                           xFract="0.7554811"
                           y3="3.5326"
                           yFract="0.48775814"
                           z3="1.91126"
                           zFract="0.26389419"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53701"
                           xFract="0.76451386"
                           y3="5.47145"
                           yFract="0.75546177"
                           z3="0.01927"
                           zFract="0.00266067"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60794"
                           xFract="0.49816059"
                           y3="3.55513"
                           yFract="0.49086893"
                           z3="3.60015"
                           zFract="0.49708499"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60061"
                           xFract="0.49714851"
                           y3="5.44576"
                           yFract="0.75191466"
                           z3="5.57703"
                           zFract="0.77003956"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53624"
                           xFract="0.76440755"
                           y3="3.55795"
                           yFract="0.4912583"
                           z3="5.34438"
                           zFract="0.73791678"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35605"
                           xFract="0.7395281"
                           y3="5.37562"
                           yFract="0.74223019"
                           z3="3.64323"
                           zFract="0.5030332"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s3s6s7;s2;s5s9;s8;s11;s2s10;s5s13;s4s6s8;s15;s4s7;s3s8s11;s2s18;s1s17;s16;s4s7s8s15s17s20;s5s14s21;s2s13s18s19s22;s11s12s18;s11s12s16s21s25;s2s9s10s13s18s24s25s26;s9s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s21s23;s13s14s20s22s24s29;s5s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.172">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13646"
                           xFract="0.98535538"
                           y3="0.0558"
                           yFract="0.0077045"
                           z3="7.15237"
                           zFract="0.98755213"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08204"
                           xFract="0.97784143"
                           y3="1.82791"
                           yFract="0.25238577"
                           z3="1.75873"
                           zFract="0.24283385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82859"
                           xFract="0.25247966"
                           y3="0.05057"
                           yFract="0.00698237"
                           z3="1.78511"
                           zFract="0.24647623"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8644"
                           xFract="0.25742407"
                           y3="1.89157"
                           yFract="0.26117552"
                           z3="7.21963"
                           zFract="0.99683895"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2111"
                           xFract="0.99566118"
                           y3="7.22404"
                           yFract="0.99744785"
                           z3="3.57177"
                           zFract="0.49316647"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06491"
                           xFract="0.00896235"
                           y3="1.90433"
                           yFract="0.26293734"
                           z3="5.43048"
                           zFract="0.7498049"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77731"
                           xFract="0.24539926"
                           y3="0.09596"
                           yFract="0.01324952"
                           z3="5.49844"
                           zFract="0.75918837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75845"
                           xFract="0.24279519"
                           y3="1.67311"
                           yFract="0.23101201"
                           z3="3.62935"
                           zFract="0.50111674"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2418"
                           xFract="0.99990003"
                           y3="3.67948"
                           yFract="0.50803836"
                           z3="0.00863"
                           zFract="0.00119157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14058"
                           xFract="0.98592424"
                           y3="5.52939"
                           yFract="0.76346174"
                           z3="1.90613"
                           zFract="0.26318587"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73333"
                           xFract="0.23932679"
                           y3="3.51252"
                           yFract="0.48498562"
                           z3="1.78917"
                           zFract="0.24703681"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70774"
                           xFract="0.23579349"
                           y3="5.42883"
                           yFract="0.74957708"
                           z3="0.07417"
                           zFract="0.0102409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17224"
                           xFract="0.99029565"
                           y3="3.67726"
                           yFract="0.50773183"
                           z3="3.60927"
                           zFract="0.49834422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21314"
                           xFract="0.99594285"
                           y3="5.40937"
                           yFract="0.74689017"
                           z3="5.36994"
                           zFract="0.74144594"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.92607"
                           xFract="0.26593906"
                           y3="3.54905"
                           yFract="0.49002944"
                           z3="5.39169"
                           zFract="0.74444903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87475"
                           xFract="0.25885313"
                           y3="5.51908"
                           yFract="0.76203821"
                           z3="3.62975"
                           zFract="0.50117197"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67174"
                           xFract="0.50696967"
                           y3="0.01015"
                           yFract="0.00140145"
                           z3="7.19335"
                           zFract="0.99321038"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66236"
                           xFract="0.50567454"
                           y3="1.77482"
                           yFract="0.24505545"
                           z3="1.86897"
                           zFract="0.25805506"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30944"
                           xFract="0.7330925"
                           y3="0.02914"
                           yFract="0.00402346"
                           z3="1.78003"
                           zFract="0.24577482"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50738"
                           xFract="0.76042275"
                           y3="1.87632"
                           yFract="0.2590699"
                           z3="7.11784"
                           zFract="0.98278445"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65105"
                           xFract="0.50411293"
                           y3="7.20825"
                           yFract="0.99526767"
                           z3="3.66547"
                           zFract="0.50610395"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62315"
                           xFract="0.50026068"
                           y3="1.78505"
                           yFract="0.24646794"
                           z3="5.44645"
                           zFract="0.75200993"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4843"
                           xFract="0.75723601"
                           y3="7.20895"
                           yFract="0.99536432"
                           z3="5.42874"
                           zFract="0.74956465"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49706"
                           xFract="0.75899783"
                           y3="1.79833"
                           yFract="0.24830156"
                           z3="3.58991"
                           zFract="0.49567112"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69627"
                           xFract="0.51035661"
                           y3="3.65153"
                           yFract="0.50417921"
                           z3="0.12261"
                           zFract="0.01692918"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65393"
                           xFract="0.50451058"
                           y3="5.33055"
                           yFract="0.73600723"
                           z3="1.73741"
                           zFract="0.23989013"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47886"
                           xFract="0.75648489"
                           y3="3.5261"
                           yFract="0.48686066"
                           z3="1.91492"
                           zFract="0.26439954"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54103"
                           xFract="0.76506892"
                           y3="5.47205"
                           yFract="0.75554461"
                           z3="0.02139"
                           zFract="0.00295339"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60266"
                           xFract="0.49743156"
                           y3="3.54739"
                           yFract="0.48980024"
                           z3="3.60493"
                           zFract="0.49774499"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60239"
                           xFract="0.49739428"
                           y3="5.45543"
                           yFract="0.75324983"
                           z3="5.58332"
                           zFract="0.77090804"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53778"
                           xFract="0.76462018"
                           y3="3.56276"
                           yFract="0.49192243"
                           z3="5.33372"
                           zFract="0.73644492"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35565"
                           xFract="0.73947287"
                           y3="5.37276"
                           yFract="0.7418353"
                           z3="3.64668"
                           zFract="0.50350955"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s3s6s7;s2;s5s9;s8;s11;s2s10;s5s13;s4s6s8;s15;s4s7;s3s8s11;s2s18;s1s17;s16;s4s7s8s15s17s20;s5s14s21;s2s13s18s19s22;s11s12s18;s11s12s16s25;s2s9s10s13s18s24s25s26;s9s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s21s23;s13s14s20s22s24s29;s5s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.173">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.12927"
                           xFract="0.98436263"
                           y3="0.05887"
                           yFract="0.00812838"
                           z3="7.14785"
                           zFract="0.98692804"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.07673"
                           xFract="0.97710826"
                           y3="1.82202"
                           yFract="0.25157252"
                           z3="1.75588"
                           zFract="0.24244034"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82481"
                           xFract="0.25195774"
                           y3="0.05303"
                           yFract="0.00732203"
                           z3="1.77761"
                           zFract="0.24544068"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87657"
                           xFract="0.25910442"
                           y3="1.89589"
                           yFract="0.261772"
                           z3="7.21506"
                           zFract="0.99620795"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19562"
                           xFract="0.9935238"
                           y3="7.22995"
                           yFract="0.99826386"
                           z3="3.55866"
                           zFract="0.49135633"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0650"
                           xFract="0.00897477"
                           y3="1.90012"
                           yFract="0.26235605"
                           z3="5.42961"
                           zFract="0.74968478"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77314"
                           xFract="0.24482349"
                           y3="0.08871"
                           yFract="0.01224849"
                           z3="5.50114"
                           zFract="0.75956117"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75639"
                           xFract="0.24251076"
                           y3="1.67613"
                           yFract="0.23142899"
                           z3="3.63566"
                           zFract="0.50198798"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00543"
                           xFract="0.00074974"
                           y3="3.67924"
                           yFract="0.50800522"
                           z3="0.01087"
                           zFract="0.00150086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13088"
                           xFract="0.98458493"
                           y3="5.54564"
                           yFract="0.76570544"
                           z3="1.90334"
                           zFract="0.26280065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73471"
                           xFract="0.23951733"
                           y3="3.5136"
                           yFract="0.48513474"
                           z3="1.79545"
                           zFract="0.24790391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70463"
                           xFract="0.23536408"
                           y3="5.42871"
                           yFract="0.74956051"
                           z3="0.08013"
                           zFract="0.01106382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18756"
                           xFract="0.99241093"
                           y3="3.68191"
                           yFract="0.50837388"
                           z3="3.61382"
                           zFract="0.49897246"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21932"
                           xFract="0.99679614"
                           y3="5.40448"
                           yFract="0.74621499"
                           z3="5.36396"
                           zFract="0.74062026"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91894"
                           xFract="0.26495459"
                           y3="3.54929"
                           yFract="0.49006258"
                           z3="5.39252"
                           zFract="0.74456364"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87216"
                           xFract="0.25849552"
                           y3="5.50792"
                           yFract="0.76049731"
                           z3="3.62938"
                           zFract="0.50112088"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67273"
                           xFract="0.50710636"
                           y3="0.00708"
                           yFract="0.00097756"
                           z3="7.19463"
                           zFract="0.99338711"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65768"
                           xFract="0.50502836"
                           y3="1.76917"
                           yFract="0.24427534"
                           z3="1.8773"
                           zFract="0.25920522"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31565"
                           xFract="0.73394993"
                           y3="0.02744"
                           yFract="0.00378873"
                           z3="1.77164"
                           zFract="0.24461638"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50488"
                           xFract="0.76007756"
                           y3="1.88302"
                           yFract="0.259995"
                           z3="7.10883"
                           zFract="0.98154041"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65084"
                           xFract="0.50408394"
                           y3="7.21085"
                           yFract="0.99562666"
                           z3="3.66938"
                           zFract="0.50664382"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6248"
                           xFract="0.5004885"
                           y3="1.79861"
                           yFract="0.24834022"
                           z3="5.44439"
                           zFract="0.7517255"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48698"
                           xFract="0.75760605"
                           y3="7.20661"
                           yFract="0.99504123"
                           z3="5.44285"
                           zFract="0.75151287"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50261"
                           xFract="0.75976414"
                           y3="1.79167"
                           yFract="0.24738199"
                           z3="3.5884"
                           zFract="0.49546263"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70125"
                           xFract="0.51104422"
                           y3="3.64655"
                           yFract="0.5034916"
                           z3="0.12646"
                           zFract="0.01746076"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65248"
                           xFract="0.50431038"
                           y3="5.3253"
                           yFract="0.73528234"
                           z3="1.73154"
                           zFract="0.23907964"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48572"
                           xFract="0.75743208"
                           y3="3.52053"
                           yFract="0.48609159"
                           z3="1.91764"
                           zFract="0.2647751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54451"
                           xFract="0.76554941"
                           y3="5.47205"
                           yFract="0.75554461"
                           z3="0.02348"
                           zFract="0.00324196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59695"
                           xFract="0.49664316"
                           y3="3.53963"
                           yFract="0.48872879"
                           z3="3.61005"
                           zFract="0.49845192"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60433"
                           xFract="0.49766214"
                           y3="5.46508"
                           yFract="0.75458224"
                           z3="5.58917"
                           zFract="0.77171577"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53794"
                           xFract="0.76464227"
                           y3="3.56845"
                           yFract="0.49270807"
                           z3="5.32343"
                           zFract="0.73502414"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35495"
                           xFract="0.73937622"
                           y3="5.37032"
                           yFract="0.74149841"
                           z3="3.65025"
                           zFract="0.50400247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s3s6s7;;s5;s8s9;s9s11;s2s10;s5s13;s4s6s8;s15;s4s7;s3s8s11;s2s18;s1s17;s16;s4s7s8s15s17s20;s5s14s21;s2s13s18s19s22;s11s12s18;s11s12s16s25;s2s10s13s18s24s25s26;s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s21s23;s13s14s20s22s24s29;s5s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.174">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.12307"
                           xFract="0.98350658"
                           y3="0.06197"
                           yFract="0.00855641"
                           z3="7.1441"
                           zFract="0.98641026"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.07296"
                           xFract="0.97658772"
                           y3="1.81503"
                           yFract="0.25060738"
                           z3="1.75278"
                           zFract="0.24201232"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82069"
                           xFract="0.25138888"
                           y3="0.05533"
                           yFract="0.0076396"
                           z3="1.76945"
                           zFract="0.244314"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8890"
                           xFract="0.26082068"
                           y3="1.89985"
                           yFract="0.26231877"
                           z3="7.2108"
                           zFract="0.99561976"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17949"
                           xFract="0.99129668"
                           y3="7.23637"
                           yFract="0.9991503"
                           z3="3.54558"
                           zFract="0.48955033"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06499"
                           xFract="0.00897339"
                           y3="1.8952"
                           yFract="0.26167673"
                           z3="5.42846"
                           zFract="0.74952599"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76883"
                           xFract="0.24422839"
                           y3="0.08009"
                           yFract="0.0110583"
                           z3="5.50385"
                           zFract="0.75993535"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75445"
                           xFract="0.2422429"
                           y3="1.68021"
                           yFract="0.23199233"
                           z3="3.64183"
                           zFract="0.50283989"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01186"
                           xFract="0.00163755"
                           y3="3.67878"
                           yFract="0.50794171"
                           z3="0.01315"
                           zFract="0.00181567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12149"
                           xFract="0.98328842"
                           y3="5.56195"
                           yFract="0.76795741"
                           z3="1.89974"
                           zFract="0.26230358"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73638"
                           xFract="0.23974791"
                           y3="3.51538"
                           yFract="0.48538051"
                           z3="1.80273"
                           zFract="0.24890908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70172"
                           xFract="0.23496229"
                           y3="5.42879"
                           yFract="0.74957156"
                           z3="0.08605"
                           zFract="0.01188122"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20523"
                           xFract="0.99485069"
                           y3="3.68644"
                           yFract="0.50899935"
                           z3="3.61831"
                           zFract="0.49959241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22655"
                           xFract="0.99779442"
                           y3="5.39961"
                           yFract="0.74554258"
                           z3="5.3580"
                           zFract="0.73979734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91086"
                           xFract="0.26383896"
                           y3="3.55062"
                           yFract="0.49024622"
                           z3="5.39354"
                           zFract="0.74470447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86924"
                           xFract="0.25809234"
                           y3="5.49565"
                           yFract="0.75880315"
                           z3="3.62889"
                           zFract="0.50105322"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67333"
                           xFract="0.50718921"
                           y3="0.0041"
                           yFract="0.0005661"
                           z3="7.19651"
                           zFract="0.99364669"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65229"
                           xFract="0.50428414"
                           y3="1.76354"
                           yFract="0.24349798"
                           z3="1.88551"
                           zFract="0.2603388"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.32273"
                           xFract="0.73492749"
                           y3="0.02531"
                           yFract="0.00349464"
                           z3="1.76303"
                           zFract="0.24342757"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50131"
                           xFract="0.75958464"
                           y3="1.88992"
                           yFract="0.2609477"
                           z3="7.1000"
                           zFract="0.98032123"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65057"
                           xFract="0.50404666"
                           y3="7.21366"
                           yFract="0.99601465"
                           z3="3.67345"
                           zFract="0.50720578"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62709"
                           xFract="0.50080469"
                           y3="1.81288"
                           yFract="0.25031053"
                           z3="5.44192"
                           zFract="0.75138446"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48922"
                           xFract="0.75791533"
                           y3="7.2045"
                           yFract="0.9947499"
                           z3="5.45691"
                           zFract="0.75345418"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50782"
                           xFract="0.7604835"
                           y3="1.78414"
                           yFract="0.2463423"
                           z3="3.58782"
                           zFract="0.49538255"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70638"
                           xFract="0.51175253"
                           y3="3.64066"
                           yFract="0.50267835"
                           z3="0.12932"
                           zFract="0.01785565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65061"
                           xFract="0.50405218"
                           y3="5.32077"
                           yFract="0.73465687"
                           z3="1.7263"
                           zFract="0.23835613"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49209"
                           xFract="0.75831161"
                           y3="3.51601"
                           yFract="0.4854675"
                           z3="1.91942"
                           zFract="0.26502087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54739"
                           xFract="0.76594706"
                           y3="5.47131"
                           yFract="0.75544244"
                           z3="0.02548"
                           zFract="0.00351811"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59087"
                           xFract="0.49580367"
                           y3="3.53191"
                           yFract="0.48766286"
                           z3="3.61545"
                           zFract="0.49919752"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60637"
                           xFract="0.49794381"
                           y3="5.47459"
                           yFract="0.75589532"
                           z3="5.59452"
                           zFract="0.77245446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53668"
                           xFract="0.7644683"
                           y3="3.57499"
                           yFract="0.49361107"
                           z3="5.31359"
                           zFract="0.7336655"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35388"
                           xFract="0.73922848"
                           y3="5.36833"
                           yFract="0.74122364"
                           z3="3.65389"
                           zFract="0.50450506"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s3s6s7;;s5;s8s9;s9s11;s2s10;s5s13;s4s6s8;s15;s4s7;s3s8s11;s2s18;s1s17;s16;s4s7s8s15s17s20;s5s14s21;s2s13s18s19s22;s11s12s18;s11s12s16s25;s2s10s13s18s24s25s26;s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s21s23;s13s14s20s22s24s29;s5s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.175">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.11804"
                           xFract="0.98281207"
                           y3="0.06508"
                           yFract="0.00898582"
                           z3="7.14122"
                           zFract="0.98601261"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.07086"
                           xFract="0.97629777"
                           y3="1.80698"
                           yFract="0.24949589"
                           z3="1.7494"
                           zFract="0.24154563"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81623"
                           xFract="0.25077307"
                           y3="0.05748"
                           yFract="0.00793646"
                           z3="1.76074"
                           zFract="0.24311138"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90163"
                           xFract="0.26256454"
                           y3="1.90339"
                           yFract="0.26280755"
                           z3="7.20689"
                           zFract="0.99507989"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16286"
                           xFract="0.98900052"
                           y3="0.00074"
                           yFract="0.00010217"
                           z3="3.53269"
                           zFract="0.48777056"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06485"
                           xFract="0.00895406"
                           y3="1.88957"
                           yFract="0.26089938"
                           z3="5.42705"
                           zFract="0.74933131"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76443"
                           xFract="0.24362087"
                           y3="0.07015"
                           yFract="0.00968585"
                           z3="5.50651"
                           zFract="0.76030262"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75261"
                           xFract="0.24198884"
                           y3="1.68526"
                           yFract="0.2326896"
                           z3="3.64783"
                           zFract="0.50366833"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01852"
                           xFract="0.00255712"
                           y3="3.67803"
                           yFract="0.50783815"
                           z3="0.01545"
                           zFract="0.00213323"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.11253"
                           xFract="0.98205128"
                           y3="5.57812"
                           yFract="0.77019006"
                           z3="1.89529"
                           zFract="0.26168916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73835"
                           xFract="0.24001992"
                           y3="3.51782"
                           yFract="0.48571741"
                           z3="1.81095"
                           zFract="0.25004405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69905"
                           xFract="0.23459363"
                           y3="5.42908"
                           yFract="0.7496116"
                           z3="0.09188"
                           zFract="0.01268619"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22517"
                           xFract="0.99760387"
                           y3="3.69077"
                           yFract="0.50959721"
                           z3="3.62262"
                           zFract="0.5001875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23482"
                           xFract="0.99893628"
                           y3="5.39487"
                           yFract="0.74488811"
                           z3="5.35212"
                           zFract="0.73898547"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90186"
                           xFract="0.2625963"
                           y3="3.55312"
                           yFract="0.4905914"
                           z3="5.39481"
                           zFract="0.74487982"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86604"
                           xFract="0.25765051"
                           y3="5.48239"
                           yFract="0.75697229"
                           z3="3.62826"
                           zFract="0.50096624"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67349"
                           xFract="0.5072113"
                           y3="0.00132"
                           yFract="0.00018226"
                           z3="7.19902"
                           zFract="0.99399325"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64624"
                           xFract="0.5034488"
                           y3="1.75795"
                           yFract="0.24272615"
                           z3="1.89354"
                           zFract="0.26144753"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33052"
                           xFract="0.73600308"
                           y3="0.02279"
                           yFract="0.00314669"
                           z3="1.75427"
                           zFract="0.24221804"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49667"
                           xFract="0.75894398"
                           y3="1.89701"
                           yFract="0.26192664"
                           z3="7.09144"
                           zFract="0.97913932"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65021"
                           xFract="0.50399695"
                           y3="7.21661"
                           yFract="0.99642197"
                           z3="3.67768"
                           zFract="0.50778983"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63003"
                           xFract="0.50121063"
                           y3="1.8277"
                           yFract="0.25235678"
                           z3="5.43905"
                           zFract="0.75098819"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49094"
                           xFract="0.75815282"
                           y3="7.20264"
                           yFract="0.99449308"
                           z3="5.47069"
                           zFract="0.75535683"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51259"
                           xFract="0.76114211"
                           y3="1.77583"
                           yFract="0.24519491"
                           z3="3.58823"
                           zFract="0.49543916"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71162"
                           xFract="0.51247604"
                           y3="3.63387"
                           yFract="0.50174083"
                           z3="0.13111"
                           zFract="0.01810281"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64835"
                           xFract="0.50374013"
                           y3="5.31704"
                           yFract="0.73414185"
                           z3="1.72181"
                           zFract="0.23773618"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49791"
                           xFract="0.75911519"
                           y3="3.51264"
                           yFract="0.48500219"
                           z3="1.92027"
                           zFract="0.26513823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54962"
                           xFract="0.76625497"
                           y3="5.46972"
                           yFract="0.7552229"
                           z3="0.02734"
                           zFract="0.00377493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5845"
                           xFract="0.49492415"
                           y3="3.52434"
                           yFract="0.48661765"
                           z3="3.62107"
                           zFract="0.49997349"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60849"
                           xFract="0.49823653"
                           y3="5.48383"
                           yFract="0.75717112"
                           z3="5.59931"
                           zFract="0.77311584"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5340"
                           xFract="0.76409826"
                           y3="3.58235"
                           yFract="0.49462729"
                           z3="5.3043"
                           zFract="0.7323828"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35241"
                           xFract="0.73902551"
                           y3="5.36685"
                           yFract="0.74101929"
                           z3="3.65754"
                           zFract="0.50500903"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s3s6s7;;;s8s9;s9s11;s2s10;s13;s4s6s8;s11s15;s4s7;s3s8s11;s2s5s18;s1s17;s16;s4s7s8s15s17s20;s14s21;s2s5s13s18s19s22;s11s18;s11s12s16s25;s2s10s13s18s24s25s26;s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s21s23;s13s14s20s22s24s29;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.176">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.11435"
                           xFract="0.98230258"
                           y3="0.06819"
                           yFract="0.00941523"
                           z3="7.1393"
                           zFract="0.98574751"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.07058"
                           xFract="0.97625911"
                           y3="1.79795"
                           yFract="0.24824909"
                           z3="1.74569"
                           zFract="0.24103337"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81143"
                           xFract="0.25011032"
                           y3="0.05945"
                           yFract="0.00820846"
                           z3="1.75156"
                           zFract="0.24184387"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91433"
                           xFract="0.26431807"
                           y3="1.90647"
                           yFract="0.26323282"
                           z3="7.20341"
                           zFract="0.9945994"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14595"
                           xFract="0.9866657"
                           y3="0.00804"
                           yFract="0.00111011"
                           z3="3.52023"
                           zFract="0.48605017"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06454"
                           xFract="0.00891126"
                           y3="1.88327"
                           yFract="0.26002951"
                           z3="5.42542"
                           zFract="0.74910625"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75998"
                           xFract="0.24300644"
                           y3="0.05893"
                           yFract="0.00813667"
                           z3="5.50907"
                           zFract="0.76065609"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75086"
                           xFract="0.24174721"
                           y3="1.69119"
                           yFract="0.23350837"
                           z3="3.65358"
                           zFract="0.50446226"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02534"
                           xFract="0.00349878"
                           y3="3.67697"
                           yFract="0.50769179"
                           z3="0.01775"
                           zFract="0.0024508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.10414"
                           xFract="0.98089285"
                           y3="5.59389"
                           yFract="0.77236748"
                           z3="1.89001"
                           zFract="0.26096013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74062"
                           xFract="0.24033334"
                           y3="3.52092"
                           yFract="0.48614544"
                           z3="1.82004"
                           zFract="0.25129913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69666"
                           xFract="0.23426364"
                           y3="5.42959"
                           yFract="0.74968202"
                           z3="0.09757"
                           zFract="0.01347182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00467"
                           xFract="0.0006448"
                           y3="3.69481"
                           yFract="0.51015502"
                           z3="3.62662"
                           zFract="0.5007398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00156"
                           xFract="0.00021539"
                           y3="5.39035"
                           yFract="0.74426402"
                           z3="5.34642"
                           zFract="0.73819845"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89199"
                           xFract="0.26123351"
                           y3="3.55686"
                           yFract="0.4911078"
                           z3="5.39638"
                           zFract="0.7450966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8626"
                           xFract="0.25717554"
                           y3="5.46831"
                           yFract="0.75502822"
                           z3="3.62742"
                           zFract="0.50085026"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67316"
                           xFract="0.50716573"
                           y3="7.24137"
                           yFract="0.99984066"
                           z3="7.20219"
                           zFract="0.99443095"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6396"
                           xFract="0.50253199"
                           y3="1.75243"
                           yFract="0.24196399"
                           z3="1.90134"
                           zFract="0.2625245"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33883"
                           xFract="0.73715047"
                           y3="0.01995"
                           yFract="0.00275456"
                           z3="1.74543"
                           zFract="0.24099748"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49099"
                           xFract="0.75815972"
                           y3="1.90426"
                           yFract="0.26292768"
                           z3="7.08324"
                           zFract="0.97800711"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64975"
                           xFract="0.50393344"
                           y3="7.21967"
                           yFract="0.99684447"
                           z3="3.68205"
                           zFract="0.50839321"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6336"
                           xFract="0.50170355"
                           y3="1.84291"
                           yFract="0.25445687"
                           z3="5.43582"
                           zFract="0.75054221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49204"
                           xFract="0.7583047"
                           y3="7.20104"
                           yFract="0.99427216"
                           z3="5.48397"
                           zFract="0.75719045"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51683"
                           xFract="0.76172754"
                           y3="1.76688"
                           yFract="0.24395915"
                           z3="3.58969"
                           zFract="0.49564075"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71695"
                           xFract="0.51321197"
                           y3="3.62623"
                           yFract="0.50068595"
                           z3="0.13177"
                           zFract="0.01819393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64571"
                           xFract="0.50337562"
                           y3="5.3142"
                           yFract="0.73374973"
                           z3="1.71816"
                           zFract="0.23723221"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50313"
                           xFract="0.75983594"
                           y3="3.51049"
                           yFract="0.48470533"
                           z3="1.92024"
                           zFract="0.26513409"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55117"
                           xFract="0.76646898"
                           y3="5.46719"
                           yFract="0.75487358"
                           z3="0.02899"
                           zFract="0.00400275"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57792"
                           xFract="0.49401562"
                           y3="3.51702"
                           yFract="0.48560695"
                           z3="3.62681"
                           zFract="0.50076603"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61063"
                           xFract="0.498532"
                           y3="5.49265"
                           yFract="0.75838893"
                           z3="5.60345"
                           zFract="0.77368746"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52994"
                           xFract="0.76353768"
                           y3="3.59047"
                           yFract="0.49574844"
                           z3="5.29565"
                           zFract="0.73118846"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35052"
                           xFract="0.73876455"
                           y3="5.36592"
                           yFract="0.74089088"
                           z3="3.66113"
                           zFract="0.50550471"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s3s6s7;;;s8s9;s9s11;s6s8s11;s13;s4s6s8s13s14;s11s13s14s15;;s3s8s11;s2s5s18;s1;s16;s4s7s8s15s20;s17s21;s2s5s18s19s22;s11s18;s11s12s16s25;s2s10s18s24s25s26;s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23;s20s22s24s29;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.177">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.11216"
                           xFract="0.9820002"
                           y3="0.07129"
                           yFract="0.00984325"
                           z3="7.13841"
                           zFract="0.98562462"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.07219"
                           xFract="0.9764814"
                           y3="1.78806"
                           yFract="0.24688355"
                           z3="1.74162"
                           zFract="0.24047142"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80633"
                           xFract="0.24940615"
                           y3="0.06125"
                           yFract="0.008457"
                           z3="1.74204"
                           zFract="0.24052941"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92698"
                           xFract="0.2660647"
                           y3="1.90903"
                           yFract="0.26358629"
                           z3="7.2004"
                           zFract="0.9941838"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12901"
                           xFract="0.98432673"
                           y3="0.01565"
                           yFract="0.00216085"
                           z3="3.50844"
                           zFract="0.48442228"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06403"
                           xFract="0.00884084"
                           y3="1.87637"
                           yFract="0.25907681"
                           z3="5.42358"
                           zFract="0.7488522"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75556"
                           xFract="0.24239616"
                           y3="0.04654"
                           yFract="0.00642594"
                           z3="5.5115"
                           zFract="0.76099161"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7492"
                           xFract="0.24151801"
                           y3="1.69788"
                           yFract="0.23443208"
                           z3="3.65901"
                           zFract="0.505212"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03224"
                           xFract="0.00445149"
                           y3="3.67555"
                           yFract="0.50749573"
                           z3="0.02003"
                           zFract="0.00276561"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.09649"
                           xFract="0.97983659"
                           y3="5.60898"
                           yFract="0.77445101"
                           z3="1.88391"
                           zFract="0.26011788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74318"
                           xFract="0.24068681"
                           y3="3.52463"
                           yFract="0.48665769"
                           z3="1.82987"
                           zFract="0.25265639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69458"
                           xFract="0.23397644"
                           y3="5.43029"
                           yFract="0.74977867"
                           z3="0.10307"
                           zFract="0.01423123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02852"
                           xFract="0.00393785"
                           y3="3.69848"
                           yFract="0.51066175"
                           z3="3.63022"
                           zFract="0.50123686"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01172"
                           xFract="0.00161822"
                           y3="5.38617"
                           yFract="0.74368687"
                           z3="5.34103"
                           zFract="0.73745424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88133"
                           xFract="0.25976165"
                           y3="3.56188"
                           yFract="0.49180092"
                           z3="5.39829"
                           zFract="0.74536032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8590"
                           xFract="0.25667847"
                           y3="5.4536"
                           yFract="0.75299716"
                           z3="3.62633"
                           zFract="0.50069976"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67231"
                           xFract="0.50704837"
                           y3="7.2393"
                           yFract="0.99955485"
                           z3="7.20603"
                           zFract="0.99496115"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63244"
                           xFract="0.50154338"
                           y3="1.74701"
                           yFract="0.24121563"
                           z3="1.90882"
                           zFract="0.26355729"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34743"
                           xFract="0.73833791"
                           y3="0.01688"
                           yFract="0.00233068"
                           z3="1.73656"
                           zFract="0.23977276"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48434"
                           xFract="0.75724154"
                           y3="1.91164"
                           yFract="0.26394666"
                           z3="7.07552"
                           zFract="0.97694119"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64916"
                           xFract="0.50385197"
                           y3="7.22276"
                           yFract="0.99727112"
                           z3="3.68652"
                           zFract="0.50901039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63778"
                           xFract="0.5022807"
                           y3="1.8583"
                           yFract="0.25658182"
                           z3="5.43224"
                           zFract="0.75004791"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49246"
                           xFract="0.75836269"
                           y3="7.1997"
                           yFract="0.99408714"
                           z3="5.49652"
                           zFract="0.75892327"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52041"
                           xFract="0.76222184"
                           y3="1.75748"
                           yFract="0.24266126"
                           z3="3.5922"
                           zFract="0.49598731"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72231"
                           xFract="0.51395204"
                           y3="3.61783"
                           yFract="0.49952613"
                           z3="0.13128"
                           zFract="0.01812628"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64275"
                           xFract="0.50296692"
                           y3="5.31227"
                           yFract="0.73348324"
                           z3="1.71546"
                           zFract="0.23685942"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50774"
                           xFract="0.76047245"
                           y3="3.50961"
                           yFract="0.48458383"
                           z3="1.91939"
                           zFract="0.26501673"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5520"
                           xFract="0.76658358"
                           y3="5.46361"
                           yFract="0.75437927"
                           z3="0.03036"
                           zFract="0.00419191"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57123"
                           xFract="0.49309191"
                           y3="3.5101"
                           yFract="0.48465148"
                           z3="3.63256"
                           zFract="0.50155995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61274"
                           xFract="0.49882334"
                           y3="5.50089"
                           yFract="0.75952665"
                           z3="5.60688"
                           zFract="0.77416105"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52458"
                           xFract="0.76279761"
                           y3="3.59925"
                           yFract="0.49696073"
                           z3="5.28771"
                           zFract="0.73009216"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3482"
                           xFract="0.73844422"
                           y3="5.36558"
                           yFract="0.74084394"
                           z3="3.66457"
                           zFract="0.50597968"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s3s6s7;;;s8s9;s9s11;s6s8s11;s13;s4s6s8s13s14;s11s13s14s15;;s3s8s11;s2s5s18;s1;s16;s4s7s8s15s20;s17s21;s2s5s18s19s22;s11s18;s11s12s16s25;s2s10s18s24s25s26;s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23;s20s22s24s29;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.178">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1116"
                           xFract="0.98192288"
                           y3="0.07436"
                           yFract="0.01026714"
                           z3="7.13861"
                           zFract="0.98565224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.07574"
                           xFract="0.97697156"
                           y3="1.77749"
                           yFract="0.24542411"
                           z3="1.73719"
                           zFract="0.23985975"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80095"
                           xFract="0.24866331"
                           y3="0.06288"
                           yFract="0.00868206"
                           z3="1.73231"
                           zFract="0.23918595"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93945"
                           xFract="0.26778648"
                           y3="1.91104"
                           yFract="0.26386381"
                           z3="7.19788"
                           zFract="0.99383585"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.11232"
                           xFract="0.98202229"
                           y3="0.02344"
                           yFract="0.00323644"
                           z3="3.49755"
                           zFract="0.48291866"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06329"
                           xFract="0.00873867"
                           y3="1.86893"
                           yFract="0.25804954"
                           z3="5.42159"
                           zFract="0.74857743"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75121"
                           xFract="0.24179554"
                           y3="0.03309"
                           yFract="0.00456885"
                           z3="5.51371"
                           zFract="0.76129675"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74762"
                           xFract="0.24129986"
                           y3="1.70517"
                           yFract="0.23543864"
                           z3="3.66409"
                           zFract="0.50591341"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03915"
                           xFract="0.00540557"
                           y3="3.67374"
                           yFract="0.50724582"
                           z3="0.02228"
                           zFract="0.00307628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08973"
                           xFract="0.97890321"
                           y3="5.6231"
                           yFract="0.7764006"
                           z3="1.87705"
                           zFract="0.2591707"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74604"
                           xFract="0.2410817"
                           y3="3.5289"
                           yFract="0.48724726"
                           z3="1.8403"
                           zFract="0.2540965"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69285"
                           xFract="0.23373758"
                           y3="5.43119"
                           yFract="0.74990293"
                           z3="0.1083"
                           zFract="0.01495335"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05383"
                           xFract="0.00743249"
                           y3="3.70166"
                           yFract="0.51110083"
                           z3="3.6333"
                           zFract="0.50166213"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02263"
                           xFract="0.0031246"
                           y3="5.38245"
                           yFract="0.74317324"
                           z3="5.33605"
                           zFract="0.73676663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86999"
                           xFract="0.2581959"
                           y3="3.56818"
                           yFract="0.49267079"
                           z3="5.40062"
                           zFract="0.74568203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85536"
                           xFract="0.25617589"
                           y3="5.43848"
                           yFract="0.75090949"
                           z3="3.62495"
                           zFract="0.50050921"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67092"
                           xFract="0.50685645"
                           y3="7.23772"
                           yFract="0.9993367"
                           z3="7.21054"
                           zFract="0.99558386"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62487"
                           xFract="0.50049817"
                           y3="1.74173"
                           yFract="0.2404866"
                           z3="1.91592"
                           zFract="0.26453761"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35605"
                           xFract="0.7395281"
                           y3="0.01369"
                           yFract="0.00189023"
                           z3="1.72774"
                           zFract="0.23855496"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47683"
                           xFract="0.7562046"
                           y3="1.91908"
                           yFract="0.26497392"
                           z3="7.06839"
                           zFract="0.97595672"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6484"
                           xFract="0.50374704"
                           y3="7.22584"
                           yFract="0.99769638"
                           z3="3.69108"
                           zFract="0.50964001"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6425"
                           xFract="0.5029324"
                           y3="1.87366"
                           yFract="0.25870263"
                           z3="5.42836"
                           zFract="0.74951219"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49214"
                           xFract="0.75831851"
                           y3="7.19862"
                           yFract="0.99393802"
                           z3="5.50813"
                           zFract="0.7605263"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52322"
                           xFract="0.76260983"
                           y3="1.74785"
                           yFract="0.24133161"
                           z3="3.59576"
                           zFract="0.49647885"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72763"
                           xFract="0.51468659"
                           y3="3.6088"
                           yFract="0.49827933"
                           z3="0.12964"
                           zFract="0.01789984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63948"
                           xFract="0.50251542"
                           y3="5.3113"
                           yFract="0.73334931"
                           z3="1.71378"
                           zFract="0.23662745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51172"
                           xFract="0.76102199"
                           y3="3.50999"
                           yFract="0.4846363"
                           z3="1.9178"
                           zFract="0.26479719"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55207"
                           xFract="0.76659325"
                           y3="5.45893"
                           yFract="0.75373309"
                           z3="0.03138"
                           zFract="0.00433274"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56453"
                           xFract="0.49216682"
                           y3="3.5037"
                           yFract="0.48376781"
                           z3="3.63822"
                           zFract="0.50234145"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6148"
                           xFract="0.49910777"
                           y3="5.5084"
                           yFract="0.76056358"
                           z3="5.60953"
                           zFract="0.77452695"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51802"
                           xFract="0.76189185"
                           y3="3.60862"
                           yFract="0.49825448"
                           z3="5.28055"
                           zFract="0.72910356"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34546"
                           xFract="0.7380659"
                           y3="5.36586"
                           yFract="0.7408826"
                           z3="3.6678"
                           zFract="0.50642566"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s3s6s7;;;s8s9;s9s11;s6s8s11;s13;s4s6s8s13s14;s11s13s14s15;;s3s8s11;s2s5s18;s1;s16;s4s7s8s15s20;s17s21;s2s5s18s19s22;s11s18;s11s12s16s25;s2s10s18s24s25s26;s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23;s20s22s24s29;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.179">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.11275"
                           xFract="0.98208166"
                           y3="0.07736"
                           yFract="0.01068136"
                           z3="7.13989"
                           zFract="0.98582897"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.0812"
                           xFract="0.97772544"
                           y3="1.76645"
                           yFract="0.24389978"
                           z3="1.73239"
                           zFract="0.239197"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79535"
                           xFract="0.2478901"
                           y3="0.06433"
                           yFract="0.00888226"
                           z3="1.72253"
                           zFract="0.23783559"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95157"
                           xFract="0.26945993"
                           y3="1.91244"
                           yFract="0.26405712"
                           z3="7.1959"
                           zFract="0.99356247"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.09618"
                           xFract="0.97979378"
                           y3="0.03125"
                           yFract="0.00431479"
                           z3="3.48781"
                           zFract="0.48157383"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06228"
                           xFract="0.00859921"
                           y3="1.86104"
                           yFract="0.25696014"
                           z3="5.41948"
                           zFract="0.74828609"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74701"
                           xFract="0.24121563"
                           y3="0.01873"
                           yFract="0.00258612"
                           z3="5.51566"
                           zFract="0.761566"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74613"
                           xFract="0.24109413"
                           y3="1.71292"
                           yFract="0.23650871"
                           z3="3.66877"
                           zFract="0.50655959"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04598"
                           xFract="0.00634862"
                           y3="3.67148"
                           yFract="0.50693377"
                           z3="0.02448"
                           zFract="0.00338004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08403"
                           xFract="0.97811619"
                           y3="5.63595"
                           yFract="0.77817485"
                           z3="1.86948"
                           zFract="0.25812548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74921"
                           xFract="0.24151939"
                           y3="3.53366"
                           yFract="0.48790449"
                           z3="1.85112"
                           zFract="0.25559045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69151"
                           xFract="0.23355256"
                           y3="5.43225"
                           yFract="0.75004929"
                           z3="0.11321"
                           zFract="0.01563129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08018"
                           xFract="0.01107073"
                           y3="3.70424"
                           yFract="0.51145706"
                           z3="3.63578"
                           zFract="0.50200455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03414"
                           xFract="0.00471383"
                           y3="5.37929"
                           yFract="0.74273692"
                           z3="5.3316"
                           zFract="0.7361522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85811"
                           xFract="0.25655559"
                           y3="3.57572"
                           yFract="0.49371186"
                           z3="5.40344"
                           zFract="0.7460714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85178"
                           xFract="0.25568158"
                           y3="5.42322"
                           yFract="0.74880249"
                           z3="3.62324"
                           zFract="0.50027311"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66895"
                           xFract="0.50658444"
                           y3="7.23671"
                           yFract="0.99919724"
                           z3="7.21571"
                           zFract="0.9962977"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61701"
                           xFract="0.49941291"
                           y3="1.73662"
                           yFract="0.23978105"
                           z3="1.92258"
                           zFract="0.26545718"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36442"
                           xFract="0.74068377"
                           y3="0.0105"
                           yFract="0.00144977"
                           z3="1.71903"
                           zFract="0.23735234"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46861"
                           xFract="0.75506964"
                           y3="1.92649"
                           yFract="0.26599705"
                           z3="7.06196"
                           zFract="0.97506891"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64746"
                           xFract="0.50361725"
                           y3="7.22884"
                           yFract="0.9981106"
                           z3="3.69569"
                           zFract="0.51027653"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64768"
                           xFract="0.50364762"
                           y3="1.88874"
                           yFract="0.26078478"
                           z3="5.42422"
                           zFract="0.74894056"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49103"
                           xFract="0.75816525"
                           y3="7.19781"
                           yFract="0.99382619"
                           z3="5.5186"
                           zFract="0.76197193"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52513"
                           xFract="0.76287355"
                           y3="1.73825"
                           yFract="0.24000611"
                           z3="3.60032"
                           zFract="0.49710847"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73284"
                           xFract="0.51540596"
                           y3="3.5993"
                           yFract="0.49696763"
                           z3="0.12687"
                           zFract="0.01751737"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63596"
                           xFract="0.5020294"
                           y3="5.31131"
                           yFract="0.73335069"
                           z3="1.71316"
                           zFract="0.23654185"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51509"
                           xFract="0.76148729"
                           y3="3.51161"
                           yFract="0.48485997"
                           z3="1.91557"
                           zFract="0.26448929"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55136"
                           xFract="0.76649522"
                           y3="5.45311"
                           yFract="0.7529295"
                           z3="0.03196"
                           zFract="0.00441283"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55794"
                           xFract="0.49125692"
                           y3="3.49796"
                           yFract="0.48297527"
                           z3="3.64366"
                           zFract="0.50309257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61673"
                           xFract="0.49937425"
                           y3="5.51504"
                           yFract="0.76148039"
                           z3="5.61135"
                           zFract="0.77477824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51042"
                           xFract="0.76084249"
                           y3="3.61845"
                           yFract="0.49961174"
                           z3="5.27423"
                           zFract="0.72823093"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34234"
                           xFract="0.73763511"
                           y3="5.36679"
                           yFract="0.74101101"
                           z3="3.6707"
                           zFract="0.50682607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s3s6s7;;;s8s9;s9s11;s6s8s11;s13;s4s6s8s13s14;s11s13s14s15;;s3s8s11;s2s5s18;s1;s16;s4s7s8s15s20;s17s21;s2s5s18s19s22;s11s18;s11s12s16s25;s2s10s18s24s25s26;s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23;s20s22s24s29;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.180">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.11563"
                           xFract="0.98247931"
                           y3="0.08026"
                           yFract="0.01108177"
                           z3="7.14224"
                           zFract="0.98615345"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08851"
                           xFract="0.97873476"
                           y3="1.7552"
                           yFract="0.24234645"
                           z3="1.72725"
                           zFract="0.2384873"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78956"
                           xFract="0.24709066"
                           y3="0.0656"
                           yFract="0.00905762"
                           z3="1.71286"
                           zFract="0.23650042"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96321"
                           xFract="0.2710671"
                           y3="1.91322"
                           yFract="0.26416481"
                           z3="7.19445"
                           zFract="0.99336226"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.08089"
                           xFract="0.97768264"
                           y3="0.03892"
                           yFract="0.00537382"
                           z3="3.47944"
                           zFract="0.48041815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06098"
                           xFract="0.00841972"
                           y3="1.85279"
                           yFract="0.25582104"
                           z3="5.4173"
                           zFract="0.74798509"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74304"
                           xFract="0.24066748"
                           y3="0.00364"
                           yFract="0.00050259"
                           z3="5.51728"
                           zFract="0.76178967"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74473"
                           xFract="0.24090082"
                           y3="1.72092"
                           yFract="0.2376133"
                           z3="3.6730"
                           zFract="0.50714364"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05265"
                           xFract="0.00726957"
                           y3="3.66876"
                           yFract="0.50655821"
                           z3="0.02661"
                           zFract="0.00367413"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07954"
                           xFract="0.97749624"
                           y3="5.64725"
                           yFract="0.77973508"
                           z3="1.8613"
                           zFract="0.25699604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75269"
                           xFract="0.24199989"
                           y3="3.53884"
                           yFract="0.48861971"
                           z3="1.86211"
                           zFract="0.25710788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69061"
                           xFract="0.23342829"
                           y3="5.43343"
                           yFract="0.75021222"
                           z3="0.11774"
                           zFract="0.01625676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10707"
                           xFract="0.01478352"
                           y3="3.70612"
                           yFract="0.51171663"
                           z3="3.63758"
                           zFract="0.50225308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04604"
                           xFract="0.0063569"
                           y3="5.37681"
                           yFract="0.7423945"
                           z3="5.32779"
                           zFract="0.73562614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84585"
                           xFract="0.25486281"
                           y3="3.58441"
                           yFract="0.49491172"
                           z3="5.40682"
                           zFract="0.74653809"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84841"
                           xFract="0.25521628"
                           y3="5.40812"
                           yFract="0.74671758"
                           z3="3.62117"
                           zFract="0.4999873"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66643"
                           xFract="0.5062365"
                           y3="7.23632"
                           yFract="0.99914339"
                           z3="7.22149"
                           zFract="0.99709576"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60899"
                           xFract="0.49830556"
                           y3="1.73173"
                           yFract="0.23910587"
                           z3="1.92874"
                           zFract="0.26630771"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37226"
                           xFract="0.74176627"
                           y3="0.00744"
                           yFract="0.00102727"
                           z3="1.71051"
                           zFract="0.23617595"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45985"
                           xFract="0.75386012"
                           y3="1.93378"
                           yFract="0.2670036"
                           z3="7.05635"
                           zFract="0.97429432"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6463"
                           xFract="0.50345708"
                           y3="7.23172"
                           yFract="0.99850825"
                           z3="3.70031"
                           zFract="0.51091443"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65322"
                           xFract="0.50441255"
                           y3="1.90333"
                           yFract="0.26279927"
                           z3="5.41988"
                           zFract="0.74834132"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48913"
                           xFract="0.75790291"
                           y3="7.19724"
                           yFract="0.99374748"
                           z3="5.52778"
                           zFract="0.76323945"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52602"
                           xFract="0.76299644"
                           y3="1.72896"
                           yFract="0.23872341"
                           z3="3.60579"
                           zFract="0.49786373"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73785"
                           xFract="0.5160977"
                           y3="3.58955"
                           yFract="0.49562142"
                           z3="0.12306"
                           zFract="0.01699131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63224"
                           xFract="0.50151577"
                           y3="5.31227"
                           yFract="0.73348324"
                           z3="1.71363"
                           zFract="0.23660674"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51787"
                           xFract="0.76187114"
                           y3="3.5144"
                           yFract="0.4852452"
                           z3="1.91282"
                           zFract="0.26410958"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54987"
                           xFract="0.76628949"
                           y3="5.44613"
                           yFract="0.75196575"
                           z3="0.03205"
                           zFract="0.00442525"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55157"
                           xFract="0.49037739"
                           y3="3.49302"
                           yFract="0.48229319"
                           z3="3.64874"
                           zFract="0.50379398"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61851"
                           xFract="0.49962002"
                           y3="5.52068"
                           yFract="0.76225912"
                           z3="5.6123"
                           zFract="0.77490941"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50196"
                           xFract="0.75967439"
                           y3="3.62863"
                           yFract="0.50101732"
                           z3="5.26881"
                           zFract="0.72748257"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33889"
                           xFract="0.73715876"
                           y3="5.3684"
                           yFract="0.7412333"
                           z3="3.67319"
                           zFract="0.50716988"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s3s6s7;;;s8s9;s9s11;s6s8s11;s13;s4s6s8s13s14;s11s13s14s15;;s3s8s11;s2s5s18;s1;s16;s4s8s15s20;s17s21;s2s5s18s19s22;s11s18;s11s12s16s25;s2s10s18s24s25s26;s10s25s26;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23;s20s22s24s29;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.181">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.12025"
                           xFract="0.98311721"
                           y3="0.08302"
                           yFract="0.01146285"
                           z3="7.1456"
                           zFract="0.98661737"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.09757"
                           xFract="0.97998571"
                           y3="1.74399"
                           yFract="0.24079865"
                           z3="1.7218"
                           zFract="0.2377348"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78366"
                           xFract="0.24627602"
                           y3="0.06666"
                           yFract="0.00920397"
                           z3="1.70347"
                           zFract="0.23520392"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9742"
                           xFract="0.27258453"
                           y3="1.91336"
                           yFract="0.26418414"
                           z3="7.19352"
                           zFract="0.99323385"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.06675"
                           xFract="0.97573028"
                           y3="0.04623"
                           yFract="0.00638313"
                           z3="3.47262"
                           zFract="0.47947649"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05936"
                           xFract="0.00819604"
                           y3="1.84428"
                           yFract="0.25464603"
                           z3="5.41513"
                           zFract="0.74768548"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73936"
                           xFract="0.24015937"
                           y3="7.23054"
                           yFract="0.99834533"
                           z3="5.51851"
                           zFract="0.7619595"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74343"
                           xFract="0.24072133"
                           y3="1.72901"
                           yFract="0.23873031"
                           z3="3.67676"
                           zFract="0.5076628"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05909"
                           xFract="0.00815876"
                           y3="3.66556"
                           yFract="0.50611638"
                           z3="0.02868"
                           zFract="0.00395995"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07639"
                           xFract="0.97706131"
                           y3="5.65676"
                           yFract="0.78104815"
                           z3="1.85261"
                           zFract="0.25579618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7565"
                           xFract="0.24252595"
                           y3="3.54435"
                           yFract="0.4893805"
                           z3="1.87303"
                           zFract="0.25861564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69016"
                           xFract="0.23336616"
                           y3="5.4347"
                           yFract="0.75038757"
                           z3="0.12183"
                           zFract="0.01682148"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13394"
                           xFract="0.01849355"
                           y3="3.70717"
                           yFract="0.51186161"
                           z3="3.63866"
                           zFract="0.5024022"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05811"
                           xFract="0.00802345"
                           y3="5.37508"
                           yFract="0.74215564"
                           z3="5.32471"
                           zFract="0.73520088"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83343"
                           xFract="0.25314794"
                           y3="3.59414"
                           yFract="0.49625517"
                           z3="5.41084"
                           zFract="0.74709314"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8454"
                           xFract="0.25480067"
                           y3="5.39347"
                           yFract="0.74469481"
                           z3="3.61871"
                           zFract="0.49964764"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66334"
                           xFract="0.50580985"
                           y3="7.23658"
                           yFract="0.99917929"
                           z3="7.22784"
                           zFract="0.99797253"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60095"
                           xFract="0.49719545"
                           y3="1.72709"
                           yFract="0.23846521"
                           z3="1.93435"
                           zFract="0.2670823"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3793"
                           xFract="0.74273831"
                           y3="0.00465"
                           yFract="0.00064204"
                           z3="1.70224"
                           zFract="0.23503408"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45076"
                           xFract="0.75260503"
                           y3="1.94082"
                           yFract="0.26797564"
                           z3="7.05165"
                           zFract="0.97364538"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64488"
                           xFract="0.50326102"
                           y3="7.23442"
                           yFract="0.99888105"
                           z3="3.70491"
                           zFract="0.51154956"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6590"
                           xFract="0.50521061"
                           y3="1.91717"
                           yFract="0.2647102"
                           z3="5.41539"
                           zFract="0.74772137"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48645"
                           xFract="0.75753287"
                           y3="7.19692"
                           yFract="0.9937033"
                           z3="5.53555"
                           zFract="0.76431228"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52579"
                           xFract="0.76296468"
                           y3="1.72028"
                           yFract="0.23752493"
                           z3="3.61207"
                           zFract="0.49873083"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74258"
                           xFract="0.51675079"
                           y3="3.57977"
                           yFract="0.49427106"
                           z3="0.11828"
                           zFract="0.01633132"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62838"
                           xFract="0.50098281"
                           y3="5.31415"
                           yFract="0.73374282"
                           z3="1.71517"
                           zFract="0.23681937"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52012"
                           xFract="0.7621818"
                           y3="3.51825"
                           yFract="0.48577678"
                           z3="1.90966"
                           zFract="0.26367327"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54761"
                           xFract="0.76597744"
                           y3="5.43802"
                           yFract="0.75084598"
                           z3="0.03157"
                           zFract="0.00435898"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54554"
                           xFract="0.48954481"
                           y3="3.4890"
                           yFract="0.48173813"
                           z3="3.65336"
                           zFract="0.50443188"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62009"
                           xFract="0.49983818"
                           y3="5.52522"
                           yFract="0.76288598"
                           z3="5.61236"
                           zFract="0.77491769"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49283"
                           xFract="0.75841378"
                           y3="3.63904"
                           yFract="0.50245467"
                           z3="5.26432"
                           zFract="0.72686262"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33516"
                           xFract="0.73664374"
                           y3="5.37069"
                           yFract="0.74154949"
                           z3="3.67518"
                           zFract="0.50744464"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;;s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s7;s3s8s11;s2s5s18;s1;s7s16;s4s8s15s20;s17s21;s2s5s18s19s22;s11s18;s11s12s16s25;s2s10s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23;s20s22s24s29s30;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.182">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.12653"
                           xFract="0.98398431"
                           y3="0.08558"
                           yFract="0.01181632"
                           z3="7.14985"
                           zFract="0.98720418"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.10824"
                           xFract="0.98145895"
                           y3="1.7331"
                           yFract="0.23929503"
                           z3="1.7161"
                           zFract="0.23694778"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7777"
                           xFract="0.2454531"
                           y3="0.06753"
                           yFract="0.0093241"
                           z3="1.69451"
                           zFract="0.23396678"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.98441"
                           xFract="0.27399426"
                           y3="1.91284"
                           yFract="0.26411235"
                           z3="7.19308"
                           zFract="0.9931731"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.05404"
                           xFract="0.97397537"
                           y3="0.05297"
                           yFract="0.00731375"
                           z3="3.46751"
                           zFract="0.47877094"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05743"
                           xFract="0.00792956"
                           y3="1.8356"
                           yFract="0.25344756"
                           z3="5.41299"
                           zFract="0.74739"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73605"
                           xFract="0.23970235"
                           y3="7.21461"
                           yFract="0.99614582"
                           z3="5.5193"
                           zFract="0.76206858"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74224"
                           xFract="0.24055702"
                           y3="1.73698"
                           yFract="0.23983076"
                           z3="3.68005"
                           zFract="0.50811706"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06521"
                           xFract="0.00900377"
                           y3="3.66187"
                           yFract="0.50560689"
                           z3="0.03067"
                           zFract="0.00423471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07471"
                           xFract="0.97682935"
                           y3="5.66426"
                           yFract="0.7820837"
                           z3="1.84355"
                           zFract="0.25454524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76065"
                           xFract="0.24309895"
                           y3="3.55009"
                           yFract="0.49017304"
                           z3="1.88361"
                           zFract="0.26007646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69021"
                           xFract="0.23337306"
                           y3="5.4360"
                           yFract="0.75056707"
                           z3="0.12544"
                           zFract="0.01731993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16022"
                           xFract="0.02212212"
                           y3="3.7073"
                           yFract="0.51187956"
                           z3="3.63901"
                           zFract="0.50245053"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07011"
                           xFract="0.00968033"
                           y3="5.37416"
                           yFract="0.74202861"
                           z3="5.32244"
                           zFract="0.73488745"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82106"
                           xFract="0.25143997"
                           y3="3.60476"
                           yFract="0.49772151"
                           z3="5.41558"
                           zFract="0.74774761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84289"
                           xFract="0.25445411"
                           y3="5.37961"
                           yFract="0.74278111"
                           z3="3.61584"
                           zFract="0.49925137"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65972"
                           xFract="0.50531003"
                           y3="7.23749"
                           yFract="0.99930494"
                           z3="7.23466"
                           zFract="0.99891419"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59301"
                           xFract="0.49609915"
                           y3="1.72275"
                           yFract="0.23786597"
                           z3="1.93936"
                           zFract="0.26777405"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38529"
                           xFract="0.74356536"
                           y3="0.00226"
                           yFract="0.00031205"
                           z3="1.69427"
                           zFract="0.23393364"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44157"
                           xFract="0.75133614"
                           y3="1.9475"
                           yFract="0.26889797"
                           z3="7.04794"
                           zFract="0.97313312"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64319"
                           xFract="0.50302767"
                           y3="7.23689"
                           yFract="0.99922209"
                           z3="3.70946"
                           zFract="0.5121778"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6649"
                           xFract="0.50602525"
                           y3="1.93005"
                           yFract="0.26648859"
                           z3="5.41083"
                           zFract="0.74709176"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48302"
                           xFract="0.75705928"
                           y3="7.19681"
                           yFract="0.99368811"
                           z3="5.54186"
                           zFract="0.76518352"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52434"
                           xFract="0.76276447"
                           y3="1.71247"
                           yFract="0.23644658"
                           z3="3.61904"
                           zFract="0.4996932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74691"
                           xFract="0.51734865"
                           y3="3.57021"
                           yFract="0.49295108"
                           z3="0.11267"
                           zFract="0.01555673"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62443"
                           xFract="0.50043742"
                           y3="5.31692"
                           yFract="0.73412529"
                           z3="1.71775"
                           zFract="0.2371756"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52189"
                           xFract="0.76242619"
                           y3="3.52306"
                           yFract="0.48644091"
                           z3="1.90619"
                           zFract="0.26319416"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5446"
                           xFract="0.76556184"
                           y3="5.42882"
                           yFract="0.7495757"
                           z3="0.03049"
                           zFract="0.00420986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53994"
                           xFract="0.48877159"
                           y3="3.48603"
                           yFract="0.48132806"
                           z3="3.65739"
                           zFract="0.50498832"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62143"
                           xFract="0.5000232"
                           y3="5.5286"
                           yFract="0.76335267"
                           z3="5.61155"
                           zFract="0.77480585"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48326"
                           xFract="0.75709242"
                           y3="3.64957"
                           yFract="0.50390858"
                           z3="5.26078"
                           zFract="0.72637384"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33122"
                           xFract="0.73609974"
                           y3="5.37369"
                           yFract="0.74196371"
                           z3="3.67659"
                           zFract="0.50763933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;;s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s7;s3s8s11;s2s5s18;s1;s7s16;s4s8s15s20;s17s21;s2s5s18s19s22;s11s18;s11s12s16s25;s2s10s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23;s20s22s24s29s30;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.183">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13436"
                           xFract="0.98506543"
                           y3="0.0879"
                           yFract="0.01213665"
                           z3="7.15486"
                           zFract="0.98789593"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12033"
                           xFract="0.98312826"
                           y3="1.72281"
                           yFract="0.23787425"
                           z3="1.71022"
                           zFract="0.23613591"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77177"
                           xFract="0.24463433"
                           y3="0.06818"
                           yFract="0.00941385"
                           z3="1.68614"
                           zFract="0.2328111"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9937"
                           xFract="0.27527696"
                           y3="1.91168"
                           yFract="0.26395218"
                           z3="7.1931"
                           zFract="0.99317586"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.0430"
                           xFract="0.97245104"
                           y3="0.05895"
                           yFract="0.00813943"
                           z3="3.46421"
                           zFract="0.47831529"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05518"
                           xFract="0.00761889"
                           y3="1.82686"
                           yFract="0.25224079"
                           z3="5.41096"
                           zFract="0.74710971"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73315"
                           xFract="0.23930193"
                           y3="7.19858"
                           yFract="0.9939325"
                           z3="5.51961"
                           zFract="0.76211139"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74117"
                           xFract="0.24040928"
                           y3="1.74466"
                           yFract="0.24089116"
                           z3="3.68287"
                           zFract="0.50850643"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07095"
                           xFract="0.00979631"
                           y3="3.65768"
                           yFract="0.50502836"
                           z3="0.03258"
                           zFract="0.00449843"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07455"
                           xFract="0.97680726"
                           y3="5.66959"
                           yFract="0.78281964"
                           z3="1.83426"
                           zFract="0.25326254"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76517"
                           xFract="0.24372304"
                           y3="3.55599"
                           yFract="0.49098767"
                           z3="1.89358"
                           zFract="0.26145305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69077"
                           xFract="0.23345038"
                           y3="5.43727"
                           yFract="0.75074242"
                           z3="0.12853"
                           zFract="0.01774658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18534"
                           xFract="0.02559053"
                           y3="3.70643"
                           yFract="0.51175944"
                           z3="3.63862"
                           zFract="0.50239668"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.08177"
                           xFract="0.01129026"
                           y3="5.37412"
                           yFract="0.74202308"
                           z3="5.32102"
                           zFract="0.73469139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80895"
                           xFract="0.2497679"
                           y3="3.61608"
                           yFract="0.4992845"
                           z3="5.42112"
                           zFract="0.74851254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84105"
                           xFract="0.25420006"
                           y3="5.36687"
                           yFract="0.74102205"
                           z3="3.61256"
                           zFract="0.49879849"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65559"
                           xFract="0.50473978"
                           y3="7.23903"
                           yFract="0.99951757"
                           z3="7.24188"
                           zFract="0.99991108"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58529"
                           xFract="0.49503322"
                           y3="1.71875"
                           yFract="0.23731368"
                           z3="1.94375"
                           zFract="0.26838019"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39004"
                           xFract="0.74422121"
                           y3="0.00035"
                           yFract="0.00004833"
                           z3="1.68666"
                           zFract="0.2328829"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4325"
                           xFract="0.75008381"
                           y3="1.95366"
                           yFract="0.2697485"
                           z3="7.04528"
                           zFract="0.97276585"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64119"
                           xFract="0.50275153"
                           y3="7.2391"
                           yFract="0.99952724"
                           z3="3.71391"
                           zFract="0.51279223"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67077"
                           xFract="0.50683574"
                           y3="1.94178"
                           yFract="0.26810819"
                           z3="5.40626"
                           zFract="0.74646076"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47892"
                           xFract="0.75649318"
                           y3="7.19689"
                           yFract="0.99369916"
                           z3="5.54669"
                           zFract="0.76585041"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52159"
                           xFract="0.76238477"
                           y3="1.7058"
                           yFract="0.23552563"
                           z3="3.62656"
                           zFract="0.50073151"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75074"
                           xFract="0.51787747"
                           y3="3.56111"
                           yFract="0.49169461"
                           z3="0.10636"
                           zFract="0.01468549"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62045"
                           xFract="0.49988788"
                           y3="5.32049"
                           yFract="0.73461821"
                           z3="1.72131"
                           zFract="0.23766714"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52323"
                           xFract="0.76261121"
                           y3="3.52869"
                           yFract="0.48721827"
                           z3="1.90252"
                           zFract="0.26268743"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54088"
                           xFract="0.76504821"
                           y3="5.41862"
                           yFract="0.74816735"
                           z3="0.02878"
                           zFract="0.00397375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53488"
                           xFract="0.48807294"
                           y3="3.48421"
                           yFract="0.48107676"
                           z3="3.66073"
                           zFract="0.50544948"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6225"
                           xFract="0.50017093"
                           y3="5.53075"
                           yFract="0.76364952"
                           z3="5.60988"
                           zFract="0.77457527"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47346"
                           xFract="0.7557393"
                           y3="3.66012"
                           yFract="0.50536526"
                           z3="5.25821"
                           zFract="0.726019"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32716"
                           xFract="0.73553916"
                           y3="5.3774"
                           yFract="0.74247597"
                           z3="3.67735"
                           zFract="0.50774426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;;s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s7;s3s8s11;s2s5s18;s1;s7s16;s4s8s15s20;s17s21;s2s5s18s19s22;s11s18;s11s12s16s25;s2s10s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23;s20s22s24s29s30;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.184">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1436"
                           xFract="0.98634123"
                           y3="0.08993"
                           yFract="0.01241694"
                           z3="7.16045"
                           zFract="0.98866776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13367"
                           xFract="0.98497016"
                           y3="1.71334"
                           yFract="0.2365667"
                           z3="1.70425"
                           zFract="0.23531161"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76593"
                           xFract="0.24382798"
                           y3="0.06861"
                           yFract="0.00947322"
                           z3="1.6785"
                           zFract="0.23175622"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.00196"
                           xFract="0.27641745"
                           y3="1.90989"
                           yFract="0.26370503"
                           z3="7.19353"
                           zFract="0.99323523"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.03382"
                           xFract="0.97118353"
                           y3="0.06396"
                           yFract="0.00883118"
                           z3="3.46276"
                           zFract="0.47811509"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05262"
                           xFract="0.00726542"
                           y3="1.81815"
                           yFract="0.25103817"
                           z3="5.40907"
                           zFract="0.74684875"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73075"
                           xFract="0.23897056"
                           y3="7.18263"
                           yFract="0.99173023"
                           z3="5.5194"
                           zFract="0.76208239"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74025"
                           xFract="0.24028226"
                           y3="1.75187"
                           yFract="0.24188667"
                           z3="3.68525"
                           zFract="0.50883504"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07626"
                           xFract="0.01052948"
                           y3="3.65299"
                           yFract="0.50438079"
                           z3="0.03444"
                           zFract="0.00475525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07596"
                           xFract="0.97700194"
                           y3="5.67265"
                           yFract="0.78324214"
                           z3="1.82485"
                           zFract="0.25196327"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77009"
                           xFract="0.24440237"
                           y3="3.56194"
                           yFract="0.49180921"
                           z3="1.90266"
                           zFract="0.26270676"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69187"
                           xFract="0.23360226"
                           y3="5.43847"
                           yFract="0.75090811"
                           z3="0.13108"
                           zFract="0.01809866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20877"
                           xFract="0.02882559"
                           y3="3.70446"
                           yFract="0.51148743"
                           z3="3.63752"
                           zFract="0.5022448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.09284"
                           xFract="0.01281874"
                           y3="5.37496"
                           yFract="0.74213907"
                           z3="5.32049"
                           zFract="0.73461821"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79732"
                           xFract="0.2481621"
                           y3="3.62793"
                           yFract="0.50092067"
                           z3="5.42752"
                           zFract="0.7493962"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84002"
                           xFract="0.25405784"
                           y3="5.35554"
                           yFract="0.73945768"
                           z3="3.60886"
                           zFract="0.49828761"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6510"
                           xFract="0.50410603"
                           y3="7.24118"
                           yFract="0.99981443"
                           z3="0.00687"
                           zFract="0.00094856"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57791"
                           xFract="0.49401424"
                           y3="1.71512"
                           yFract="0.23681247"
                           z3="1.94751"
                           zFract="0.26889935"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39342"
                           xFract="0.7446879"
                           y3="7.24154"
                           yFract="0.99986414"
                           z3="1.67944"
                           zFract="0.23188601"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42379"
                           xFract="0.74888119"
                           y3="1.95918"
                           yFract="0.27051067"
                           z3="7.04374"
                           zFract="0.97255321"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63886"
                           xFract="0.50242982"
                           y3="7.24103"
                           yFract="0.99979372"
                           z3="3.71824"
                           zFract="0.51339008"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67648"
                           xFract="0.50762414"
                           y3="1.9522"
                           yFract="0.26954691"
                           z3="5.40174"
                           zFract="0.74583667"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47422"
                           xFract="0.75584423"
                           y3="7.19716"
                           yFract="0.99373644"
                           z3="5.55009"
                           zFract="0.76631986"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51751"
                           xFract="0.76182143"
                           y3="1.70047"
                           yFract="0.23478969"
                           z3="3.63449"
                           zFract="0.50182644"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75396"
                           xFract="0.51832207"
                           y3="3.55271"
                           yFract="0.49053479"
                           z3="0.09948"
                           zFract="0.01373554"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61649"
                           xFract="0.49934111"
                           y3="5.32482"
                           yFract="0.73521607"
                           z3="1.7258"
                           zFract="0.23828709"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52422"
                           xFract="0.7627479"
                           y3="3.53501"
                           yFract="0.48809089"
                           z3="1.89876"
                           zFract="0.26216827"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53647"
                           xFract="0.7644393"
                           y3="5.40751"
                           yFract="0.74663336"
                           z3="0.02641"
                           zFract="0.00364652"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53042"
                           xFract="0.48745714"
                           y3="3.48361"
                           yFract="0.48099392"
                           z3="3.6633"
                           zFract="0.50580433"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62327"
                           xFract="0.50027725"
                           y3="5.53167"
                           yFract="0.76377655"
                           z3="5.60739"
                           zFract="0.77423147"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46361"
                           xFract="0.75437927"
                           y3="3.6706"
                           yFract="0.50681227"
                           z3="5.2566"
                           zFract="0.7257967"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32304"
                           xFract="0.73497029"
                           y3="5.3818"
                           yFract="0.74308349"
                           z3="3.6774"
                           zFract="0.50775117"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;;s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s12;s3s8s11;s10s17;s1;s7s16s19;s4s8s15s20;s21;s2s5s18s22;s11s18;s11s12s16s17s19s25;s2s10s18s24s25s26;s10s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s21s23;s20s22s24s29s30;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.185">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15407"
                           xFract="0.98778685"
                           y3="0.0916"
                           yFract="0.01264752"
                           z3="7.16645"
                           zFract="0.9894962"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14806"
                           xFract="0.98695703"
                           y3="1.70493"
                           yFract="0.2354055"
                           z3="1.69827"
                           zFract="0.23448593"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76027"
                           xFract="0.24304648"
                           y3="0.0688"
                           yFract="0.00949945"
                           z3="1.6717"
                           zFract="0.23081732"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.0091"
                           xFract="0.27740329"
                           y3="1.9075"
                           yFract="0.26337503"
                           z3="7.19429"
                           zFract="0.99334017"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02666"
                           xFract="0.97019492"
                           y3="0.06786"
                           yFract="0.00936966"
                           z3="3.46316"
                           zFract="0.47817032"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04977"
                           xFract="0.00687191"
                           y3="1.80954"
                           yFract="0.24984936"
                           z3="5.40738"
                           zFract="0.74661541"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7289"
                           xFract="0.23871512"
                           y3="7.16697"
                           yFract="0.989568"
                           z3="5.51863"
                           zFract="0.76197607"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73948"
                           xFract="0.24017594"
                           y3="1.75848"
                           yFract="0.24279933"
                           z3="3.6872"
                           zFract="0.50910428"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08109"
                           xFract="0.01119637"
                           y3="3.64781"
                           yFract="0.50366557"
                           z3="0.03623"
                           zFract="0.0050024"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07894"
                           xFract="0.9774134"
                           y3="5.67339"
                           yFract="0.78334431"
                           z3="1.81546"
                           zFract="0.25066676"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77545"
                           xFract="0.24514244"
                           y3="3.56785"
                           yFract="0.49262522"
                           z3="1.91058"
                           zFract="0.2638003"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69352"
                           xFract="0.23383008"
                           y3="5.43952"
                           yFract="0.75105309"
                           z3="0.13305"
                           zFract="0.01837067"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2300"
                           xFract="0.03175688"
                           y3="3.70134"
                           yFract="0.51105664"
                           z3="3.63578"
                           zFract="0.50200455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10309"
                           xFract="0.01423399"
                           y3="5.3767"
                           yFract="0.74237931"
                           z3="5.32084"
                           zFract="0.73466653"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78639"
                           xFract="0.24665296"
                           y3="3.64011"
                           yFract="0.50260241"
                           z3="5.43484"
                           zFract="0.7504069"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83993"
                           xFract="0.25404541"
                           y3="5.34591"
                           yFract="0.73812803"
                           z3="3.60477"
                           zFract="0.49772289"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64598"
                           xFract="0.5034129"
                           y3="0.00134"
                           yFract="0.00018502"
                           z3="0.01456"
                           zFract="0.00201035"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57094"
                           xFract="0.49305187"
                           y3="1.7119"
                           yFract="0.23636787"
                           z3="1.95064"
                           zFract="0.26933152"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39534"
                           xFract="0.744953"
                           y3="7.24084"
                           yFract="0.99976748"
                           z3="1.67264"
                           zFract="0.23094711"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41566"
                           xFract="0.74775865"
                           y3="1.96393"
                           yFract="0.27116652"
                           z3="7.04333"
                           zFract="0.9724966"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63617"
                           xFract="0.5020584"
                           y3="0.00013"
                           yFract="0.00001795"
                           z3="3.72242"
                           zFract="0.51396723"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68189"
                           xFract="0.50837111"
                           y3="1.96116"
                           yFract="0.27078405"
                           z3="5.39731"
                           zFract="0.74522501"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4690"
                           xFract="0.75512349"
                           y3="7.19758"
                           yFract="0.99379443"
                           z3="5.55215"
                           zFract="0.76660429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51206"
                           xFract="0.76106893"
                           y3="1.69667"
                           yFract="0.23426502"
                           z3="3.64267"
                           zFract="0.50295588"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75646"
                           xFract="0.51866725"
                           y3="3.54526"
                           yFract="0.48950614"
                           z3="0.09219"
                           zFract="0.01272899"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61261"
                           xFract="0.49880539"
                           y3="5.32981"
                           yFract="0.73590505"
                           z3="1.73112"
                           zFract="0.23902164"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5249"
                           xFract="0.76284179"
                           y3="3.54186"
                           yFract="0.48903669"
                           z3="1.89501"
                           zFract="0.2616505"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53145"
                           xFract="0.76374617"
                           y3="5.39561"
                           yFract="0.74499028"
                           z3="0.02339"
                           zFract="0.00322954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52664"
                           xFract="0.48693522"
                           y3="3.4843"
                           yFract="0.48108919"
                           z3="3.66504"
                           zFract="0.50604458"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62372"
                           xFract="0.50033938"
                           y3="5.53134"
                           yFract="0.76373099"
                           z3="5.60414"
                           zFract="0.77378273"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45391"
                           xFract="0.75303996"
                           y3="3.68093"
                           yFract="0.50823856"
                           z3="5.25595"
                           zFract="0.72570695"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31895"
                           xFract="0.73440557"
                           y3="5.38691"
                           yFract="0.74378904"
                           z3="3.67668"
                           zFract="0.50765175"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;;s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s3;s3s8s11s17;s10;s1;s8s18;s4s8s15s20s21;;s2s5s18s21s22;s11s18;s11s12s16s19s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23;s20s22s24s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.186">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16559"
                           xFract="0.98937746"
                           y3="0.09287"
                           yFract="0.01282288"
                           z3="7.17265"
                           zFract="0.99035226"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16331"
                           xFract="0.98906265"
                           y3="1.69775"
                           yFract="0.23441414"
                           z3="1.6924"
                           zFract="0.23367544"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75486"
                           xFract="0.24229951"
                           y3="0.06872"
                           yFract="0.0094884"
                           z3="1.66588"
                           zFract="0.23001374"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.01504"
                           xFract="0.27822345"
                           y3="1.90453"
                           yFract="0.26296496"
                           z3="7.19533"
                           zFract="0.99348376"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02159"
                           xFract="0.96949489"
                           y3="0.07052"
                           yFract="0.00973694"
                           z3="3.46538"
                           zFract="0.47847684"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04665"
                           xFract="0.00644112"
                           y3="1.80111"
                           yFract="0.2486854"
                           z3="5.40591"
                           zFract="0.74641244"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72764"
                           xFract="0.23854115"
                           y3="7.15176"
                           yFract="0.9874679"
                           z3="5.51728"
                           zFract="0.76178967"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7389"
                           xFract="0.24009586"
                           y3="1.76435"
                           yFract="0.24360982"
                           z3="3.68877"
                           zFract="0.50932106"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08541"
                           xFract="0.01179285"
                           y3="3.64215"
                           yFract="0.50288408"
                           z3="0.03798"
                           zFract="0.00524403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08343"
                           xFract="0.97803335"
                           y3="5.6718"
                           yFract="0.78312478"
                           z3="1.80622"
                           zFract="0.24939096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78129"
                           xFract="0.24594879"
                           y3="3.57365"
                           yFract="0.49342605"
                           z3="1.91709"
                           zFract="0.26469916"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69575"
                           xFract="0.23413799"
                           y3="5.44037"
                           yFract="0.75117045"
                           z3="0.13445"
                           zFract="0.01856397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.24861"
                           xFract="0.03432643"
                           y3="3.69705"
                           yFract="0.51046431"
                           z3="3.63344"
                           zFract="0.50168146"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11228"
                           xFract="0.01550288"
                           y3="5.37931"
                           yFract="0.74273969"
                           z3="5.32205"
                           zFract="0.7348336"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77635"
                           xFract="0.24526671"
                           y3="3.65244"
                           yFract="0.50430485"
                           z3="5.44312"
                           zFract="0.75155015"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84087"
                           xFract="0.2541752"
                           y3="5.33823"
                           yFract="0.73706763"
                           z3="3.60031"
                           zFract="0.49710709"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64059"
                           xFract="0.50266868"
                           y3="0.0045"
                           yFract="0.00062133"
                           z3="0.02232"
                           zFract="0.0030818"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56445"
                           xFract="0.49215577"
                           y3="1.70912"
                           yFract="0.23598403"
                           z3="1.95315"
                           zFract="0.26967808"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3958"
                           xFract="0.74501652"
                           y3="7.2408"
                           yFract="0.99976196"
                           z3="1.66629"
                           zFract="0.23007035"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40829"
                           xFract="0.74674105"
                           y3="1.96778"
                           yFract="0.2716981"
                           z3="7.04408"
                           zFract="0.97260016"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6331"
                           xFract="0.50163451"
                           y3="0.00144"
                           yFract="0.00019883"
                           z3="3.72643"
                           zFract="0.5145209"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68688"
                           xFract="0.5090601"
                           y3="1.96857"
                           yFract="0.27180718"
                           z3="5.39302"
                           zFract="0.74463267"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46335"
                           xFract="0.75434338"
                           y3="7.19814"
                           yFract="0.99387175"
                           z3="5.55297"
                           zFract="0.76671751"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50528"
                           xFract="0.76013279"
                           y3="1.69451"
                           yFract="0.23396678"
                           z3="3.65098"
                           zFract="0.50410327"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75814"
                           xFract="0.51889921"
                           y3="3.53895"
                           yFract="0.4886349"
                           z3="0.08461"
                           zFract="0.01168239"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60887"
                           xFract="0.49828899"
                           y3="5.33543"
                           yFract="0.73668102"
                           z3="1.73722"
                           zFract="0.23986389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52532"
                           xFract="0.76289978"
                           y3="3.54914"
                           yFract="0.49004187"
                           z3="1.89133"
                           zFract="0.26114239"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52585"
                           xFract="0.76297296"
                           y3="5.38303"
                           yFract="0.74325332"
                           z3="0.01974"
                           zFract="0.00272557"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52358"
                           xFract="0.48651271"
                           y3="3.48631"
                           yFract="0.48136672"
                           z3="3.6659"
                           zFract="0.50616332"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62384"
                           xFract="0.50035595"
                           y3="5.5298"
                           yFract="0.76351835"
                           z3="5.60017"
                           zFract="0.77323458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44452"
                           xFract="0.75174345"
                           y3="3.69105"
                           yFract="0.50963587"
                           z3="5.25623"
                           zFract="0.72574561"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31496"
                           xFract="0.73385466"
                           y3="5.39269"
                           yFract="0.74458711"
                           z3="3.67516"
                           zFract="0.50744188"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;;s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s3;s3s8s11s17;s10;s1;s8s18;s4s8s15s20s21;;s2s5s18s21s22;s18;s11s12s16s19s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23;s20s22s24s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.187">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17795"
                           xFract="0.99108405"
                           y3="0.09368"
                           yFract="0.01293472"
                           z3="7.1789"
                           zFract="0.99121522"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17923"
                           xFract="0.99126078"
                           y3="1.69197"
                           yFract="0.23361607"
                           z3="1.68675"
                           zFract="0.23289533"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74979"
                           xFract="0.24159948"
                           y3="0.06834"
                           yFract="0.00943594"
                           z3="1.66115"
                           zFract="0.22936065"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.01973"
                           xFract="0.27887101"
                           y3="1.90103"
                           yFract="0.2624817"
                           z3="7.19657"
                           zFract="0.99365497"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.01864"
                           xFract="0.96908757"
                           y3="0.07187"
                           yFract="0.00992334"
                           z3="3.46934"
                           zFract="0.47902361"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04328"
                           xFract="0.00597582"
                           y3="1.79292"
                           yFract="0.24755458"
                           z3="5.4047"
                           zFract="0.74624537"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72702"
                           xFract="0.23845554"
                           y3="7.13717"
                           yFract="0.98545341"
                           z3="5.51534"
                           zFract="0.76152181"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73854"
                           xFract="0.24004615"
                           y3="1.76937"
                           yFract="0.24430295"
                           z3="3.68999"
                           zFract="0.50948951"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08919"
                           xFract="0.01231477"
                           y3="3.63604"
                           yFract="0.50204045"
                           z3="0.0397"
                           zFract="0.00548151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08936"
                           xFract="0.97885212"
                           y3="5.66793"
                           yFract="0.78259043"
                           z3="1.79723"
                           zFract="0.24814968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78764"
                           xFract="0.24682555"
                           y3="3.57925"
                           yFract="0.49419926"
                           z3="1.92196"
                           zFract="0.26537157"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69858"
                           xFract="0.23452874"
                           y3="5.44096"
                           yFract="0.75125191"
                           z3="0.13526"
                           zFract="0.01867581"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26424"
                           xFract="0.03648452"
                           y3="3.69157"
                           yFract="0.50970767"
                           z3="3.63059"
                           zFract="0.50128795"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.1202"
                           xFract="0.01659642"
                           y3="5.38277"
                           yFract="0.74321742"
                           z3="5.32408"
                           zFract="0.73511389"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76735"
                           xFract="0.24402404"
                           y3="3.66474"
                           yFract="0.50600316"
                           z3="5.45237"
                           zFract="0.75282733"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84292"
                           xFract="0.25445825"
                           y3="5.33271"
                           yFract="0.73630546"
                           z3="3.59552"
                           zFract="0.49644571"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63487"
                           xFract="0.5018789"
                           y3="0.00805"
                           yFract="0.00111149"
                           z3="0.03003"
                           zFract="0.00414634"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55852"
                           xFract="0.491337"
                           y3="1.7068"
                           yFract="0.2356637"
                           z3="1.95505"
                           zFract="0.26994042"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39483"
                           xFract="0.74488259"
                           y3="7.24142"
                           yFract="0.99984757"
                           z3="1.66045"
                           zFract="0.229264"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40187"
                           xFract="0.74585462"
                           y3="1.97062"
                           yFract="0.27209023"
                           z3="7.04601"
                           zFract="0.97286664"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62963"
                           xFract="0.5011554"
                           y3="0.00244"
                           yFract="0.0003369"
                           z3="3.73024"
                           zFract="0.51504696"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69134"
                           xFract="0.50967591"
                           y3="1.97434"
                           yFract="0.27260386"
                           z3="5.38891"
                           zFract="0.74406519"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45737"
                           xFract="0.7535177"
                           y3="7.1988"
                           yFract="0.99396288"
                           z3="5.55267"
                           zFract="0.76667609"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4972"
                           xFract="0.75901716"
                           y3="1.69405"
                           yFract="0.23390326"
                           z3="3.65929"
                           zFract="0.50525066"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75891"
                           xFract="0.51900553"
                           y3="3.53396"
                           yFract="0.48794591"
                           z3="0.07687"
                           zFract="0.0106137"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6053"
                           xFract="0.49779607"
                           y3="5.34161"
                           yFract="0.73753432"
                           z3="1.74399"
                           zFract="0.24079865"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52554"
                           xFract="0.76293016"
                           y3="3.55674"
                           yFract="0.49109123"
                           z3="1.88778"
                           zFract="0.26065223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51973"
                           xFract="0.76212795"
                           y3="5.3699"
                           yFract="0.74144041"
                           z3="0.01547"
                           zFract="0.002136"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52129"
                           xFract="0.48619652"
                           y3="3.48968"
                           yFract="0.48183202"
                           z3="3.66586"
                           zFract="0.5061578"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62361"
                           xFract="0.5003242"
                           y3="5.52706"
                           yFract="0.76314003"
                           z3="5.59555"
                           zFract="0.77259668"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43559"
                           xFract="0.75051046"
                           y3="3.70093"
                           yFract="0.51100003"
                           z3="5.25742"
                           zFract="0.72590992"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31113"
                           xFract="0.73332584"
                           y3="5.39915"
                           yFract="0.74547906"
                           z3="3.67281"
                           zFract="0.50711741"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;;s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s3;s3s8s11s17;s10;s1;s8s18;s4s8s15s20s21;;s2s5s18s21s22;s18;s11s12s16s19s25;s2s10s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23;s20s22s24s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.188">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19097"
                           xFract="0.99288176"
                           y3="0.09398"
                           yFract="0.01297614"
                           z3="7.18499"
                           zFract="0.99205608"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19565"
                           xFract="0.99352795"
                           y3="1.68771"
                           yFract="0.23302788"
                           z3="1.68143"
                           zFract="0.23216078"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74514"
                           xFract="0.24095743"
                           y3="0.06763"
                           yFract="0.0093379"
                           z3="1.65759"
                           zFract="0.22886911"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.02312"
                           xFract="0.27933908"
                           y3="1.89702"
                           yFract="0.26192802"
                           z3="7.19796"
                           zFract="0.9938469"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.0178"
                           xFract="0.96897159"
                           y3="0.07188"
                           yFract="0.00992472"
                           z3="3.47494"
                           zFract="0.47979682"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03969"
                           xFract="0.00548013"
                           y3="1.78501"
                           yFract="0.24646242"
                           z3="5.40377"
                           zFract="0.74611696"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72711"
                           xFract="0.23846797"
                           y3="7.12337"
                           yFract="0.983548"
                           z3="5.51277"
                           zFract="0.76116696"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73843"
                           xFract="0.24003096"
                           y3="1.77344"
                           yFract="0.24486491"
                           z3="3.69092"
                           zFract="0.50961792"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09239"
                           xFract="0.0127566"
                           y3="3.62948"
                           yFract="0.50113469"
                           z3="0.04141"
                           zFract="0.00571762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.09661"
                           xFract="0.97985316"
                           y3="5.66184"
                           yFract="0.78174957"
                           z3="1.78859"
                           zFract="0.24695672"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79453"
                           xFract="0.24777688"
                           y3="3.58458"
                           yFract="0.49493519"
                           z3="1.92501"
                           zFract="0.2657927"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70202"
                           xFract="0.23500371"
                           y3="5.44125"
                           yFract="0.75129195"
                           z3="0.13549"
                           zFract="0.01870757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2766"
                           xFract="0.03819111"
                           y3="3.68491"
                           yFract="0.5087881"
                           z3="3.62732"
                           zFract="0.50083645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.12665"
                           xFract="0.017487"
                           y3="5.38703"
                           yFract="0.74380561"
                           z3="5.32689"
                           zFract="0.73550188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75955"
                           xFract="0.24294707"
                           y3="3.67685"
                           yFract="0.50767522"
                           z3="5.46258"
                           zFract="0.75423706"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84608"
                           xFract="0.25489456"
                           y3="5.32951"
                           yFract="0.73586363"
                           z3="3.59044"
                           zFract="0.4957443"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62886"
                           xFract="0.50104908"
                           y3="0.0119"
                           yFract="0.00164307"
                           z3="0.03757"
                           zFract="0.00518742"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55319"
                           xFract="0.49060107"
                           y3="1.70497"
                           yFract="0.23541103"
                           z3="1.95635"
                           zFract="0.27011992"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39256"
                           xFract="0.74456916"
                           y3="0.00016"
                           yFract="0.00002209"
                           z3="1.65513"
                           zFract="0.22852945"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39654"
                           xFract="0.74511869"
                           y3="1.97236"
                           yFract="0.27233047"
                           z3="7.04912"
                           zFract="0.97329605"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62575"
                           xFract="0.50061967"
                           y3="0.00313"
                           yFract="0.00043217"
                           z3="3.73383"
                           zFract="0.51554265"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69516"
                           xFract="0.51020335"
                           y3="1.97842"
                           yFract="0.2731672"
                           z3="5.3850"
                           zFract="0.74352532"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45114"
                           xFract="0.7526575"
                           y3="7.19955"
                           yFract="0.99406643"
                           z3="5.55139"
                           zFract="0.76649936"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48791"
                           xFract="0.75773446"
                           y3="1.69532"
                           yFract="0.23407862"
                           z3="3.66746"
                           zFract="0.50637872"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75867"
                           xFract="0.51897239"
                           y3="3.53044"
                           yFract="0.4874599"
                           z3="0.06909"
                           zFract="0.00953949"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60196"
                           xFract="0.49733491"
                           y3="5.3483"
                           yFract="0.73845803"
                           z3="1.75137"
                           zFract="0.24181763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52557"
                           xFract="0.7629343"
                           y3="3.56455"
                           yFract="0.49216958"
                           z3="1.88441"
                           zFract="0.26018692"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51316"
                           xFract="0.76122081"
                           y3="5.35635"
                           yFract="0.73956952"
                           z3="0.01064"
                           zFract="0.0014691"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.51979"
                           xFract="0.48598941"
                           y3="3.49441"
                           yFract="0.48248511"
                           z3="3.66494"
                           zFract="0.50603077"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62303"
                           xFract="0.50024411"
                           y3="5.52319"
                           yFract="0.76260569"
                           z3="5.59034"
                           zFract="0.77187732"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42723"
                           xFract="0.74935616"
                           y3="3.71052"
                           yFract="0.51232416"
                           z3="5.25949"
                           zFract="0.72619573"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30754"
                           xFract="0.73283016"
                           y3="5.40625"
                           yFract="0.74645938"
                           z3="3.66961"
                           zFract="0.50667557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;;s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s3;s3s8s11s17;s2s5s17s18;s1;s8s18;s4s8s15s20s21;;s2s5s18s19s21s22;s18;s11s12s16s25;s2s10s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23;s20s22s24s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.189">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20444"
                           xFract="0.99474161"
                           y3="0.09372"
                           yFract="0.01294024"
                           z3="7.19079"
                           zFract="0.99285691"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21237"
                           xFract="0.99583653"
                           y3="1.68508"
                           yFract="0.23266475"
                           z3="1.67655"
                           zFract="0.23148698"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74101"
                           xFract="0.24038719"
                           y3="0.06654"
                           yFract="0.0091874"
                           z3="1.65533"
                           zFract="0.22855706"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.02517"
                           xFract="0.27962213"
                           y3="1.89257"
                           yFract="0.2613136"
                           z3="7.19941"
                           zFract="0.9940471"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.0190"
                           xFract="0.96913728"
                           y3="0.07054"
                           yFract="0.0097397"
                           z3="3.48204"
                           zFract="0.48077714"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03591"
                           xFract="0.00495822"
                           y3="1.77744"
                           yFract="0.24541721"
                           z3="5.40316"
                           zFract="0.74603274"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72796"
                           xFract="0.23858533"
                           y3="7.11051"
                           yFract="0.98177238"
                           z3="5.50957"
                           zFract="0.76072513"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7386"
                           xFract="0.24005443"
                           y3="1.77651"
                           yFract="0.2452888"
                           z3="3.6916"
                           zFract="0.50971181"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09499"
                           xFract="0.01311559"
                           y3="3.6225"
                           yFract="0.50017093"
                           z3="0.04311"
                           zFract="0.00595234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.10507"
                           xFract="0.98102126"
                           y3="5.65363"
                           yFract="0.78061598"
                           z3="1.78039"
                           zFract="0.24582452"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80197"
                           xFract="0.24880415"
                           y3="3.58959"
                           yFract="0.49562694"
                           z3="1.92609"
                           zFract="0.26594182"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70611"
                           xFract="0.23556843"
                           y3="5.44119"
                           yFract="0.75128367"
                           z3="0.13512"
                           zFract="0.01865648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.2855"
                           xFract="0.03941996"
                           y3="3.67715"
                           yFract="0.50771665"
                           z3="3.62373"
                           zFract="0.50034077"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.13146"
                           xFract="0.01815113"
                           y3="5.39202"
                           yFract="0.7444946"
                           z3="5.33039"
                           zFract="0.73598513"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75306"
                           xFract="0.24205098"
                           y3="3.68861"
                           yFract="0.50929897"
                           z3="5.4737"
                           zFract="0.75577244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85033"
                           xFract="0.25548138"
                           y3="5.32872"
                           yFract="0.73575455"
                           z3="3.58513"
                           zFract="0.49501113"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62263"
                           xFract="0.50018888"
                           y3="0.01598"
                           yFract="0.00220641"
                           z3="0.04481"
                           zFract="0.00618707"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5485"
                           xFract="0.4899535"
                           y3="1.70365"
                           yFract="0.23522877"
                           z3="1.95709"
                           zFract="0.27022209"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38911"
                           xFract="0.74409281"
                           y3="0.00202"
                           yFract="0.00027891"
                           z3="1.65039"
                           zFract="0.22787498"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39241"
                           xFract="0.74454845"
                           y3="1.97293"
                           yFract="0.27240918"
                           z3="7.0534"
                           zFract="0.973887"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62142"
                           xFract="0.50002182"
                           y3="0.00353"
                           yFract="0.0004874"
                           z3="3.73717"
                           zFract="0.51600381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69824"
                           xFract="0.51062862"
                           y3="1.98078"
                           yFract="0.27349305"
                           z3="5.38134"
                           zFract="0.74301997"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44473"
                           xFract="0.75177245"
                           y3="7.20035"
                           yFract="0.99417689"
                           z3="5.54926"
                           zFract="0.76620526"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47753"
                           xFract="0.75630126"
                           y3="1.6983"
                           yFract="0.23449008"
                           z3="3.67538"
                           zFract="0.50747226"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75733"
                           xFract="0.51878737"
                           y3="3.52849"
                           yFract="0.48719065"
                           z3="0.06135"
                           zFract="0.0084708"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59889"
                           xFract="0.49691102"
                           y3="5.35547"
                           yFract="0.73944802"
                           z3="1.75927"
                           zFract="0.24290841"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52546"
                           xFract="0.76291911"
                           y3="3.57249"
                           yFract="0.49326588"
                           z3="1.88128"
                           zFract="0.25975475"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50621"
                           xFract="0.7602612"
                           y3="5.34253"
                           yFract="0.73766135"
                           z3="0.00529"
                           zFract="0.00073041"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.51911"
                           xFract="0.48589552"
                           y3="3.50047"
                           yFract="0.48332184"
                           z3="3.66314"
                           zFract="0.50578224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62207"
                           xFract="0.50011156"
                           y3="5.51823"
                           yFract="0.76192084"
                           z3="5.58461"
                           zFract="0.77108616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41955"
                           xFract="0.74829576"
                           y3="3.71979"
                           yFract="0.5136041"
                           z3="5.26239"
                           zFract="0.72659614"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30425"
                           xFract="0.7323759"
                           y3="5.41397"
                           yFract="0.74752531"
                           z3="3.66557"
                           zFract="0.50611776"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;;s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s3;s3s8s11s17;s2s5s17s18;s1;s8s18;s4s8s15s20s21;;s2s5s18s19s21s22;s18;s11s12s16s25;s2s10s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23;s20s22s24s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.190">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21818"
                           xFract="0.99663874"
                           y3="0.09285"
                           yFract="0.01282012"
                           z3="7.19613"
                           zFract="0.99359422"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22924"
                           xFract="0.99816583"
                           y3="1.68415"
                           yFract="0.23253634"
                           z3="1.67224"
                           zFract="0.23089188"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73747"
                           xFract="0.23989841"
                           y3="0.06503"
                           yFract="0.00897891"
                           z3="1.65446"
                           zFract="0.22843694"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.02587"
                           xFract="0.27971878"
                           y3="1.88771"
                           yFract="0.26064256"
                           z3="7.20088"
                           zFract="0.99425007"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02217"
                           xFract="0.96957497"
                           y3="0.06789"
                           yFract="0.0093738"
                           z3="3.49052"
                           zFract="0.48194801"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03196"
                           xFract="0.00441283"
                           y3="1.77024"
                           yFract="0.24442308"
                           z3="5.40286"
                           zFract="0.74599131"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72962"
                           xFract="0.23881453"
                           y3="7.09872"
                           yFract="0.98014449"
                           z3="5.50571"
                           zFract="0.76019217"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73908"
                           xFract="0.24012071"
                           y3="1.77852"
                           yFract="0.24556632"
                           z3="3.69207"
                           zFract="0.5097767"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09698"
                           xFract="0.01339036"
                           y3="3.61514"
                           yFract="0.49915471"
                           z3="0.04483"
                           zFract="0.00618983"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.11457"
                           xFract="0.98233295"
                           y3="5.64342"
                           yFract="0.77920625"
                           z3="1.7727"
                           zFract="0.24476274"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80996"
                           xFract="0.24990735"
                           y3="3.59424"
                           yFract="0.49626898"
                           z3="1.92508"
                           zFract="0.26580236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71087"
                           xFract="0.23622566"
                           y3="5.44074"
                           yFract="0.75122154"
                           z3="0.13417"
                           zFract="0.01852531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29083"
                           xFract="0.04015589"
                           y3="3.66836"
                           yFract="0.50650298"
                           z3="3.61991"
                           zFract="0.49981332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.13447"
                           xFract="0.01856673"
                           y3="5.39768"
                           yFract="0.74527609"
                           z3="5.33452"
                           zFract="0.73655538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74797"
                           xFract="0.24134818"
                           y3="3.69988"
                           yFract="0.51085506"
                           z3="5.48564"
                           zFract="0.75742103"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85558"
                           xFract="0.25620626"
                           y3="5.33039"
                           yFract="0.73598513"
                           z3="3.57968"
                           zFract="0.49425863"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61621"
                           xFract="0.49930245"
                           y3="0.02019"
                           yFract="0.0027877"
                           z3="0.05164"
                           zFract="0.00713011"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54448"
                           xFract="0.48939845"
                           y3="1.70288"
                           yFract="0.23512245"
                           z3="1.95729"
                           zFract="0.27024971"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38467"
                           xFract="0.74347976"
                           y3="0.00443"
                           yFract="0.00061167"
                           z3="1.64626"
                           zFract="0.22730474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38956"
                           xFract="0.74415494"
                           y3="1.97228"
                           yFract="0.27231943"
                           z3="7.05885"
                           zFract="0.9746395"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61666"
                           xFract="0.49936459"
                           y3="0.00366"
                           yFract="0.00050535"
                           z3="3.74023"
                           zFract="0.51642632"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70051"
                           xFract="0.51094204"
                           y3="1.98143"
                           yFract="0.2735828"
                           z3="5.37795"
                           zFract="0.74255191"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43821"
                           xFract="0.75087221"
                           y3="7.2012"
                           yFract="0.99429425"
                           z3="5.54642"
                           zFract="0.76581313"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46621"
                           xFract="0.75473827"
                           y3="1.70292"
                           yFract="0.23512797"
                           z3="3.68292"
                           zFract="0.50851333"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75485"
                           xFract="0.51844495"
                           y3="3.5282"
                           yFract="0.48715061"
                           z3="0.05375"
                           zFract="0.00742145"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59612"
                           xFract="0.49652856"
                           y3="5.36307"
                           yFract="0.74049737"
                           z3="1.7676"
                           zFract="0.24405856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5252"
                           xFract="0.76288322"
                           y3="3.58048"
                           yFract="0.49436909"
                           z3="1.8784"
                           zFract="0.2593571"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49893"
                           xFract="0.75925603"
                           y3="5.3286"
                           yFract="0.73573798"
                           z3="7.24203"
                           zFract="0.99993179"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.51926"
                           xFract="0.48591624"
                           y3="3.50783"
                           yFract="0.48433806"
                           z3="3.66051"
                           zFract="0.50541911"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62076"
                           xFract="0.49993069"
                           y3="5.51226"
                           yFract="0.76109655"
                           z3="5.5784"
                           zFract="0.77022872"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41265"
                           xFract="0.74734305"
                           y3="3.72869"
                           yFract="0.51483295"
                           z3="5.26607"
                           zFract="0.72710425"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30131"
                           xFract="0.73196996"
                           y3="5.42227"
                           yFract="0.74867132"
                           z3="3.66068"
                           zFract="0.50544258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;;s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s3;s3s8s11s17;s2s5s17s18;s1;s8s18;s4s8s15s20s21;;s2s5s18s19s21s22;s18;s11s12s16s25;s2s10s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28;s20s22s24s28s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.191">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23199"
                           xFract="0.99854553"
                           y3="0.09134"
                           yFract="0.01261163"
                           z3="7.20089"
                           zFract="0.99425145"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00354"
                           xFract="0.00048878"
                           y3="1.68496"
                           yFract="0.23264818"
                           z3="1.66863"
                           zFract="0.23039344"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7346"
                           xFract="0.23950214"
                           y3="0.06304"
                           yFract="0.00870415"
                           z3="1.65507"
                           zFract="0.22852116"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.0252"
                           xFract="0.27962627"
                           y3="1.88249"
                           yFract="0.25992182"
                           z3="7.20229"
                           zFract="0.99444475"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.02717"
                           xFract="0.97026534"
                           y3="0.06402"
                           yFract="0.00883946"
                           z3="3.5002"
                           zFract="0.48328456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02788"
                           xFract="0.00384949"
                           y3="1.76347"
                           yFract="0.24348832"
                           z3="5.4029"
                           zFract="0.74599684"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73214"
                           xFract="0.23916248"
                           y3="7.08813"
                           yFract="0.97868229"
                           z3="5.50121"
                           zFract="0.75957083"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73991"
                           xFract="0.24023531"
                           y3="1.77945"
                           yFract="0.24569473"
                           z3="3.69237"
                           zFract="0.50981812"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09832"
                           xFract="0.01357538"
                           y3="3.60745"
                           yFract="0.49809293"
                           z3="0.04655"
                           zFract="0.00642732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12495"
                           xFract="0.98376616"
                           y3="5.63135"
                           yFract="0.77753971"
                           z3="1.7656"
                           zFract="0.24378242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81846"
                           xFract="0.25108098"
                           y3="3.59848"
                           yFract="0.49685441"
                           z3="1.92193"
                           zFract="0.26536743"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71631"
                           xFract="0.23697678"
                           y3="5.43988"
                           yFract="0.75110279"
                           z3="0.13266"
                           zFract="0.01831682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29256"
                           xFract="0.04039476"
                           y3="3.65867"
                           yFract="0.50516505"
                           z3="3.61596"
                           zFract="0.49926793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.13556"
                           xFract="0.01871723"
                           y3="5.4039"
                           yFract="0.74613491"
                           z3="5.33918"
                           zFract="0.7371988"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74435"
                           xFract="0.24084836"
                           y3="3.71053"
                           yFract="0.51232554"
                           z3="5.49827"
                           zFract="0.7591649"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86169"
                           xFract="0.25704989"
                           y3="5.33448"
                           yFract="0.73654985"
                           z3="3.57415"
                           zFract="0.49349509"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60966"
                           xFract="0.49839807"
                           y3="0.02442"
                           yFract="0.00337175"
                           z3="0.05792"
                           zFract="0.00799721"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54116"
                           xFract="0.48894004"
                           y3="1.70268"
                           yFract="0.23509484"
                           z3="1.95696"
                           zFract="0.27020414"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37946"
                           xFract="0.7427604"
                           y3="0.00732"
                           yFract="0.0010107"
                           z3="1.64279"
                           zFract="0.22682562"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38803"
                           xFract="0.74394369"
                           y3="1.97036"
                           yFract="0.27205433"
                           z3="7.06544"
                           zFract="0.97554941"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61145"
                           xFract="0.49864522"
                           y3="0.00353"
                           yFract="0.0004874"
                           z3="3.74298"
                           zFract="0.51680602"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70188"
                           xFract="0.5111312"
                           y3="1.98037"
                           yFract="0.27343644"
                           z3="5.37486"
                           zFract="0.74212526"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43165"
                           xFract="0.74996645"
                           y3="7.20205"
                           yFract="0.99441162"
                           z3="5.54299"
                           zFract="0.76533954"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45411"
                           xFract="0.75306758"
                           y3="1.70909"
                           yFract="0.23597989"
                           z3="3.68997"
                           zFract="0.50948675"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75116"
                           xFract="0.51793546"
                           y3="3.52958"
                           yFract="0.48734115"
                           z3="0.04636"
                           zFract="0.00640108"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59372"
                           xFract="0.49619718"
                           y3="5.37109"
                           yFract="0.74160472"
                           z3="1.77626"
                           zFract="0.24525428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52481"
                           xFract="0.76282937"
                           y3="3.58845"
                           yFract="0.49546954"
                           z3="1.87582"
                           zFract="0.25900087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49142"
                           xFract="0.7582191"
                           y3="5.3147"
                           yFract="0.73381876"
                           z3="7.23587"
                           zFract="0.99908126"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52024"
                           xFract="0.48605155"
                           y3="3.51644"
                           yFract="0.48552687"
                           z3="3.6571"
                           zFract="0.50494827"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61907"
                           xFract="0.49969734"
                           y3="5.50533"
                           yFract="0.7601397"
                           z3="5.57177"
                           zFract="0.76931329"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40661"
                           xFract="0.74650909"
                           y3="3.73719"
                           yFract="0.51600657"
                           z3="5.27047"
                           zFract="0.72771178"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.2988"
                           xFract="0.7316234"
                           y3="5.4311"
                           yFract="0.74989051"
                           z3="3.65496"
                           zFract="0.5046528"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3s6;s2;;s2s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s3;s3s8s11s17;s5s17s18;s1;s8s18;s4s8s15s20s21;;s5s18s19s21s22;s18;s11s12s16s25;s10s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28;s20s22s24s28s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.192">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00315"
                           xFract="0.00043493"
                           y3="0.08916"
                           yFract="0.01231063"
                           z3="7.20496"
                           zFract="0.99481341"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02014"
                           xFract="0.0027808"
                           y3="1.68752"
                           yFract="0.23300164"
                           z3="1.66581"
                           zFract="0.23000407"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7325"
                           xFract="0.23921219"
                           y3="0.06052"
                           yFract="0.0083562"
                           z3="1.65724"
                           zFract="0.22882078"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.02317"
                           xFract="0.27934598"
                           y3="1.87698"
                           yFract="0.25916103"
                           z3="7.20358"
                           zFract="0.99462287"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.03388"
                           xFract="0.97119181"
                           y3="0.05902"
                           yFract="0.00814909"
                           z3="3.51092"
                           zFract="0.4847647"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0237"
                           xFract="0.00327234"
                           y3="1.75717"
                           yFract="0.24261846"
                           z3="5.40327"
                           zFract="0.74604792"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73554"
                           xFract="0.23963193"
                           y3="7.0789"
                           yFract="0.97740788"
                           z3="5.49608"
                           zFract="0.75886252"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74112"
                           xFract="0.24040238"
                           y3="1.7793"
                           yFract="0.24567402"
                           z3="3.69255"
                           zFract="0.50984298"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0990"
                           xFract="0.01366927"
                           y3="3.59948"
                           yFract="0.49699248"
                           z3="0.04829"
                           zFract="0.00666757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13603"
                           xFract="0.98529601"
                           y3="5.61758"
                           yFract="0.77563844"
                           z3="1.75914"
                           zFract="0.24289046"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82743"
                           xFract="0.2523195"
                           y3="3.6023"
                           yFract="0.49738185"
                           z3="1.91666"
                           zFract="0.26463979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72243"
                           xFract="0.23782179"
                           y3="5.4386"
                           yFract="0.75092606"
                           z3="0.13058"
                           zFract="0.01802963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.29078"
                           xFract="0.04014899"
                           y3="3.64825"
                           yFract="0.50372633"
                           z3="3.61196"
                           zFract="0.49871564"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.13463"
                           xFract="0.01858882"
                           y3="5.41059"
                           yFract="0.74705862"
                           z3="5.34428"
                           zFract="0.73790297"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74221"
                           xFract="0.24055288"
                           y3="3.72045"
                           yFract="0.51369523"
                           z3="5.51143"
                           zFract="0.76098194"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86848"
                           xFract="0.25798741"
                           y3="5.34089"
                           yFract="0.73743491"
                           z3="3.56863"
                           zFract="0.49273292"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60305"
                           xFract="0.49748541"
                           y3="0.02859"
                           yFract="0.00394752"
                           z3="0.06353"
                           zFract="0.0087718"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53856"
                           xFract="0.48858105"
                           y3="1.70306"
                           yFract="0.23514731"
                           z3="1.95614"
                           zFract="0.27009092"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3737"
                           xFract="0.74196509"
                           y3="0.01061"
                           yFract="0.00146496"
                           z3="1.64001"
                           zFract="0.22644178"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38782"
                           xFract="0.74391469"
                           y3="1.96719"
                           yFract="0.27161664"
                           z3="7.07314"
                           zFract="0.97661257"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60581"
                           xFract="0.49786649"
                           y3="0.00316"
                           yFract="0.00043631"
                           z3="3.74538"
                           zFract="0.5171374"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70228"
                           xFract="0.51118643"
                           y3="1.97766"
                           yFract="0.27306226"
                           z3="5.37213"
                           zFract="0.74174832"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4251"
                           xFract="0.74906207"
                           y3="7.20291"
                           yFract="0.99453036"
                           z3="5.53911"
                           zFract="0.76480382"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44146"
                           xFract="0.75132095"
                           y3="1.71667"
                           yFract="0.23702648"
                           z3="3.6964"
                           zFract="0.51037456"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74625"
                           xFract="0.51725752"
                           y3="3.53261"
                           yFract="0.48775952"
                           z3="0.03925"
                           zFract="0.00541938"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59171"
                           xFract="0.49591965"
                           y3="5.37948"
                           yFract="0.74276316"
                           z3="1.78514"
                           zFract="0.24648037"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52428"
                           xFract="0.76275619"
                           y3="3.5963"
                           yFract="0.49655341"
                           z3="1.87356"
                           zFract="0.25868882"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48375"
                           xFract="0.75716007"
                           y3="5.30104"
                           yFract="0.73193268"
                           z3="7.22946"
                           zFract="0.99819621"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52204"
                           xFract="0.48630008"
                           y3="3.52619"
                           yFract="0.48687308"
                           z3="3.65299"
                           zFract="0.50438079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61704"
                           xFract="0.49941705"
                           y3="5.49756"
                           yFract="0.75906687"
                           z3="5.56479"
                           zFract="0.76834954"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4015"
                           xFract="0.74580353"
                           y3="3.74521"
                           yFract="0.51711392"
                           z3="5.2755"
                           zFract="0.72840628"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29679"
                           xFract="0.73134587"
                           y3="5.4404"
                           yFract="0.75117459"
                           z3="3.64846"
                           zFract="0.50375532"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s1;;s2s3s6;s2;;s2s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s3;s3s8s11s17;s5s17s18;;s8s18;s4s8s15s20s21;;s5s18s19s21s22;s11s18;s11s12s16s25;s10s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28;s20s22s24s28s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.193">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0165"
                           xFract="0.00227821"
                           y3="0.08629"
                           yFract="0.01191435"
                           z3="7.20826"
                           zFract="0.99526905"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03633"
                           xFract="0.00501621"
                           y3="1.69182"
                           yFract="0.23359536"
                           z3="1.66391"
                           zFract="0.22974173"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73121"
                           xFract="0.23903407"
                           y3="0.05744"
                           yFract="0.00793094"
                           z3="1.66104"
                           zFract="0.22934546"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.0198"
                           xFract="0.27888068"
                           y3="1.87124"
                           yFract="0.25836849"
                           z3="7.2047"
                           zFract="0.99477751"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.04212"
                           xFract="0.97232954"
                           y3="0.05302"
                           yFract="0.00732065"
                           z3="3.52249"
                           zFract="0.48636221"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01946"
                           xFract="0.00268691"
                           y3="1.7514"
                           yFract="0.24182177"
                           z3="5.40397"
                           zFract="0.74614458"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73983"
                           xFract="0.24022426"
                           y3="7.07112"
                           yFract="0.97633366"
                           z3="5.49035"
                           zFract="0.75807136"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74273"
                           xFract="0.24062468"
                           y3="1.77808"
                           yFract="0.24550557"
                           z3="3.69264"
                           zFract="0.5098554"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09901"
                           xFract="0.01367065"
                           y3="3.5913"
                           yFract="0.49586304"
                           z3="0.05001"
                           zFract="0.00690505"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14763"
                           xFract="0.98689766"
                           y3="5.60229"
                           yFract="0.7735273"
                           z3="1.7534"
                           zFract="0.24209792"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83676"
                           xFract="0.25360772"
                           y3="3.60566"
                           yFract="0.49784578"
                           z3="1.90934"
                           zFract="0.26362909"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72924"
                           xFract="0.23876207"
                           y3="5.43689"
                           yFract="0.75068995"
                           z3="0.12797"
                           zFract="0.01766925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.28562"
                           xFract="0.03943653"
                           y3="3.63727"
                           yFract="0.50221028"
                           z3="3.60799"
                           zFract="0.49816749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.13162"
                           xFract="0.01817322"
                           y3="5.41761"
                           yFract="0.7480279"
                           z3="5.34972"
                           zFract="0.73865409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74156"
                           xFract="0.24046313"
                           y3="3.72952"
                           yFract="0.51494755"
                           z3="5.52488"
                           zFract="0.76283903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87572"
                           xFract="0.25898706"
                           y3="5.34947"
                           yFract="0.73861958"
                           z3="3.56322"
                           zFract="0.49198594"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59643"
                           xFract="0.49657136"
                           y3="0.03259"
                           yFract="0.00449981"
                           z3="0.06835"
                           zFract="0.00943732"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53671"
                           xFract="0.48832562"
                           y3="1.70407"
                           yFract="0.23528676"
                           z3="1.95486"
                           zFract="0.26991419"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36765"
                           xFract="0.74112975"
                           y3="0.01422"
                           yFract="0.0019634"
                           z3="1.63797"
                           zFract="0.22616011"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38889"
                           xFract="0.74406243"
                           y3="1.96281"
                           yFract="0.27101187"
                           z3="7.08191"
                           zFract="0.97782348"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59978"
                           xFract="0.49703391"
                           y3="0.00261"
                           yFract="0.00036037"
                           z3="3.74738"
                           zFract="0.51741354"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70167"
                           xFract="0.51110221"
                           y3="1.97339"
                           yFract="0.27247269"
                           z3="5.3698"
                           zFract="0.74142661"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41862"
                           xFract="0.74816735"
                           y3="7.20373"
                           yFract="0.99464358"
                           z3="5.5349"
                           zFract="0.76422253"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42849"
                           xFract="0.74953014"
                           y3="1.72551"
                           yFract="0.23824705"
                           z3="3.70209"
                           zFract="0.5111602"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74015"
                           xFract="0.51641527"
                           y3="3.53722"
                           yFract="0.48839603"
                           z3="0.03248"
                           zFract="0.00448462"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59016"
                           xFract="0.49570564"
                           y3="5.38822"
                           yFract="0.74396992"
                           z3="1.79413"
                           zFract="0.24772165"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52361"
                           xFract="0.76266368"
                           y3="3.60397"
                           yFract="0.49761243"
                           z3="1.87164"
                           zFract="0.25842372"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47603"
                           xFract="0.75609415"
                           y3="5.2878"
                           yFract="0.73010459"
                           z3="7.2229"
                           zFract="0.99729045"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52464"
                           xFract="0.48665907"
                           y3="3.53698"
                           yFract="0.4883629"
                           z3="3.64827"
                           zFract="0.50372909"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61467"
                           xFract="0.49908982"
                           y3="5.48903"
                           yFract="0.7578891"
                           z3="5.5575"
                           zFract="0.76734299"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39738"
                           xFract="0.74523467"
                           y3="3.75268"
                           yFract="0.51814533"
                           z3="5.28108"
                           zFract="0.72917673"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29533"
                           xFract="0.73114428"
                           y3="5.45008"
                           yFract="0.75251114"
                           z3="3.64124"
                           zFract="0.50275843"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1;;s2s3s6;s2;;s2s8s9;s9s11;s6s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s3;s3s8s11s17;s5s17s18;;s8s18;s4s8s15s20s21;;s5s18s19s21s22;s11s18;s11s12s16s25;s10s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28;s20s22s24s28s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.194">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02933"
                           xFract="0.00404969"
                           y3="0.08273"
                           yFract="0.01142281"
                           z3="7.21076"
                           zFract="0.99561424"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05191"
                           xFract="0.00716739"
                           y3="1.69777"
                           yFract="0.2344169"
                           z3="1.6630"
                           zFract="0.22961608"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73078"
                           xFract="0.2389747"
                           y3="0.05378"
                           yFract="0.00742559"
                           z3="1.66651"
                           zFract="0.23010072"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.01512"
                           xFract="0.27823449"
                           y3="1.86533"
                           yFract="0.25755248"
                           z3="7.20559"
                           zFract="0.9949004"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.0517"
                           xFract="0.97365228"
                           y3="0.04616"
                           yFract="0.00637347"
                           z3="3.53471"
                           zFract="0.48804947"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0152"
                           xFract="0.00209872"
                           y3="1.7462"
                           yFract="0.24110379"
                           z3="5.40499"
                           zFract="0.74628541"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74501"
                           xFract="0.24093948"
                           y3="7.06493"
                           yFract="0.97547899"
                           z3="5.48407"
                           zFract="0.75720426"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74474"
                           xFract="0.2409022"
                           y3="1.77587"
                           yFract="0.24520043"
                           z3="3.69267"
                           zFract="0.50985955"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09832"
                           xFract="0.01357538"
                           y3="3.58301"
                           yFract="0.49471842"
                           z3="0.05171"
                           zFract="0.00713978"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15956"
                           xFract="0.98854488"
                           y3="5.58571"
                           yFract="0.77123804"
                           z3="1.74842"
                           zFract="0.24141031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84636"
                           xFract="0.25493322"
                           y3="3.60856"
                           yFract="0.49824619"
                           z3="1.9001"
                           zFract="0.26235329"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7367"
                           xFract="0.23979209"
                           y3="5.43479"
                           yFract="0.7504"
                           z3="0.12486"
                           zFract="0.01723985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.27732"
                           xFract="0.03829052"
                           y3="3.62595"
                           yFract="0.50064729"
                           z3="3.60411"
                           zFract="0.49763176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.12654"
                           xFract="0.01747181"
                           y3="5.42483"
                           yFract="0.74902479"
                           z3="5.3554"
                           zFract="0.73943835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74235"
                           xFract="0.24057221"
                           y3="3.73764"
                           yFract="0.51606871"
                           z3="5.53837"
                           zFract="0.76470164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88315"
                           xFract="0.26001295"
                           y3="5.35997"
                           yFract="0.74006935"
                           z3="3.5580"
                           zFract="0.4912652"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58989"
                           xFract="0.49566836"
                           y3="0.03633"
                           yFract="0.00501621"
                           z3="0.07227"
                           zFract="0.00997857"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53562"
                           xFract="0.48817512"
                           y3="1.70571"
                           yFract="0.2355132"
                           z3="1.95313"
                           zFract="0.26967532"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36156"
                           xFract="0.74028888"
                           y3="0.01807"
                           yFract="0.00249499"
                           z3="1.63671"
                           zFract="0.22598613"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39113"
                           xFract="0.74437171"
                           y3="1.95729"
                           yFract="0.27024971"
                           z3="7.09165"
                           zFract="0.97916831"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59342"
                           xFract="0.49615576"
                           y3="0.00191"
                           yFract="0.00026372"
                           z3="3.74896"
                           zFract="0.5176317"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70002"
                           xFract="0.51087439"
                           y3="1.96767"
                           yFract="0.27168291"
                           z3="5.36793"
                           zFract="0.74116841"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41228"
                           xFract="0.74729197"
                           y3="7.2045"
                           yFract="0.9947499"
                           z3="5.53047"
                           zFract="0.76361086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41546"
                           xFract="0.74773104"
                           y3="1.73542"
                           yFract="0.23961536"
                           z3="3.70694"
                           zFract="0.51182985"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73289"
                           xFract="0.51541286"
                           y3="3.54329"
                           yFract="0.48923414"
                           z3="0.02611"
                           zFract="0.0036051"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58909"
                           xFract="0.4955579"
                           y3="5.39725"
                           yFract="0.74521672"
                           z3="1.80307"
                           zFract="0.24895603"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52278"
                           xFract="0.76254908"
                           y3="3.61135"
                           yFract="0.49863142"
                           z3="1.87007"
                           zFract="0.25820695"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46835"
                           xFract="0.75503374"
                           y3="5.2752"
                           yFract="0.72836486"
                           z3="7.21632"
                           zFract="0.99638192"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5280"
                           xFract="0.487123"
                           y3="3.54866"
                           yFract="0.48997559"
                           z3="3.64305"
                           zFract="0.50300834"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61199"
                           xFract="0.49871978"
                           y3="5.47987"
                           yFract="0.75662435"
                           z3="5.54999"
                           zFract="0.76630606"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39428"
                           xFract="0.74480664"
                           y3="3.75953"
                           yFract="0.51909113"
                           z3="5.28708"
                           zFract="0.73000517"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29449"
                           xFract="0.7310283"
                           y3="5.46005"
                           yFract="0.75388773"
                           z3="3.63338"
                           zFract="0.50167317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1;;s2s3s6;s2;;s2s8s9;s9s11;s6s8s11;s7s13;s4s6s13s14;s7s11s13s14s15;s3;s3s8s11s17;s5s17s18;;s8s18;s4s8s15s20s21;;s5s18s21s22;s11s18;s11s12s16s25;s10s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28;s20s22s24s28s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.195">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04146"
                           xFract="0.00572452"
                           y3="0.07852"
                           yFract="0.01084152"
                           z3="7.21244"
                           zFract="0.9958462"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0667"
                           xFract="0.0092095"
                           y3="1.70526"
                           yFract="0.23545107"
                           z3="1.66316"
                           zFract="0.22963818"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73125"
                           xFract="0.23903959"
                           y3="0.04952"
                           yFract="0.0068374"
                           z3="1.67362"
                           zFract="0.23108242"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.00921"
                           xFract="0.27741848"
                           y3="1.85932"
                           yFract="0.25672266"
                           z3="7.20621"
                           zFract="0.994986"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.06242"
                           xFract="0.97513243"
                           y3="0.03861"
                           yFract="0.00533101"
                           z3="3.54734"
                           zFract="0.48979334"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01096"
                           xFract="0.00151328"
                           y3="1.74162"
                           yFract="0.24047142"
                           z3="5.40632"
                           zFract="0.74646905"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75103"
                           xFract="0.24177069"
                           y3="7.06039"
                           yFract="0.97485214"
                           z3="5.47731"
                           zFract="0.75627088"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74716"
                           xFract="0.24123634"
                           y3="1.77275"
                           yFract="0.24476964"
                           z3="3.69266"
                           zFract="0.50985817"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09695"
                           xFract="0.01338622"
                           y3="3.57472"
                           yFract="0.49357379"
                           z3="0.05333"
                           zFract="0.00736346"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17159"
                           xFract="0.9902059"
                           y3="5.56808"
                           yFract="0.7688038"
                           z3="1.74425"
                           zFract="0.24083455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85606"
                           xFract="0.25627254"
                           y3="3.6110"
                           yFract="0.49858309"
                           z3="1.88918"
                           zFract="0.26084553"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74476"
                           xFract="0.24090497"
                           y3="5.43233"
                           yFract="0.75006034"
                           z3="0.12129"
                           zFract="0.01674692"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.26618"
                           xFract="0.03675238"
                           y3="3.61452"
                           yFract="0.49906911"
                           z3="3.60037"
                           zFract="0.49711537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11945"
                           xFract="0.01649287"
                           y3="5.4321"
                           yFract="0.75002858"
                           z3="5.36122"
                           zFract="0.74024194"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74449"
                           xFract="0.24086769"
                           y3="3.74473"
                           yFract="0.51704765"
                           z3="5.55162"
                           zFract="0.76653112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89047"
                           xFract="0.26102364"
                           y3="5.37213"
                           yFract="0.74174832"
                           z3="3.55307"
                           zFract="0.4905845"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58349"
                           xFract="0.49478469"
                           y3="0.03972"
                           yFract="0.00548428"
                           z3="0.07519"
                           zFract="0.01038174"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53528"
                           xFract="0.48812817"
                           y3="1.7080"
                           yFract="0.23582939"
                           z3="1.95099"
                           zFract="0.26937985"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35568"
                           xFract="0.73947701"
                           y3="0.02206"
                           yFract="0.0030459"
                           z3="1.63627"
                           zFract="0.22592538"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39443"
                           xFract="0.74482736"
                           y3="1.95074"
                           yFract="0.26934533"
                           z3="7.10228"
                           zFract="0.98063603"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5868"
                           xFract="0.49524171"
                           y3="0.0011"
                           yFract="0.00015188"
                           z3="3.75006"
                           zFract="0.51778358"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69732"
                           xFract="0.51050159"
                           y3="1.96065"
                           yFract="0.27071364"
                           z3="5.36658"
                           zFract="0.74098201"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40612"
                           xFract="0.74644143"
                           y3="7.20521"
                           yFract="0.99484793"
                           z3="5.52593"
                           zFract="0.76298401"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40265"
                           xFract="0.74596232"
                           y3="1.74621"
                           yFract="0.24110517"
                           z3="3.71084"
                           zFract="0.51236834"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72457"
                           xFract="0.51426409"
                           y3="3.55062"
                           yFract="0.49024622"
                           z3="0.02019"
                           zFract="0.0027877"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58856"
                           xFract="0.49548472"
                           y3="5.40651"
                           yFract="0.74649528"
                           z3="1.81181"
                           zFract="0.25016279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52178"
                           xFract="0.762411"
                           y3="3.61836"
                           yFract="0.49959931"
                           z3="1.86888"
                           zFract="0.25804264"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46083"
                           xFract="0.75399543"
                           y3="5.26345"
                           yFract="0.7267425"
                           z3="7.20987"
                           zFract="0.99549135"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53207"
                           xFract="0.48768496"
                           y3="3.56105"
                           yFract="0.49168632"
                           z3="3.63746"
                           zFract="0.50223651"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60904"
                           xFract="0.49831247"
                           y3="5.47023"
                           yFract="0.75529332"
                           z3="5.54231"
                           zFract="0.76524565"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39225"
                           xFract="0.74452636"
                           y3="3.76563"
                           yFract="0.51993338"
                           z3="5.29338"
                           zFract="0.73087504"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29434"
                           xFract="0.73100759"
                           y3="5.47019"
                           yFract="0.7552878"
                           z3="3.62498"
                           zFract="0.50051336"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1;;s2s3s6;s2;;s2s8s9;s9s11;s6s8s11;s7s13;s4s6s13s14;s7s11s13s14s15;s3;s3s8s11s17;s5s17s18;;s8s18;s4s8s15s20s21;;s5s18s21s22;s11s18;s11s12s16s25;s10s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28;s20s22s24s28s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.196">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05271"
                           xFract="0.00727785"
                           y3="0.0737"
                           yFract="0.01017601"
                           z3="7.21333"
                           zFract="0.99596908"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08052"
                           xFract="0.01111767"
                           y3="1.71412"
                           yFract="0.2366744"
                           z3="1.66444"
                           zFract="0.22981491"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73258"
                           xFract="0.23922323"
                           y3="0.04468"
                           yFract="0.00616912"
                           z3="1.68234"
                           zFract="0.23228642"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.00216"
                           xFract="0.27644506"
                           y3="1.8533"
                           yFract="0.25589145"
                           z3="7.20651"
                           zFract="0.99502742"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.07406"
                           xFract="0.9767396"
                           y3="0.03053"
                           yFract="0.00421538"
                           z3="3.56015"
                           zFract="0.49156206"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0068"
                           xFract="0.0009389"
                           y3="1.73772"
                           yFract="0.23993293"
                           z3="5.40791"
                           zFract="0.74668859"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75781"
                           xFract="0.24270682"
                           y3="7.05755"
                           yFract="0.97446001"
                           z3="5.47016"
                           zFract="0.75528366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74995"
                           xFract="0.24162157"
                           y3="1.76885"
                           yFract="0.24423115"
                           z3="3.69264"
                           zFract="0.5098554"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0949"
                           xFract="0.01310317"
                           y3="3.56655"
                           yFract="0.49244573"
                           z3="0.05485"
                           zFract="0.00757333"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18355"
                           xFract="0.99185726"
                           y3="5.54967"
                           yFract="0.76626187"
                           z3="1.74092"
                           zFract="0.24037476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86572"
                           xFract="0.25760633"
                           y3="3.61298"
                           yFract="0.49885648"
                           z3="1.87685"
                           zFract="0.25914308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75335"
                           xFract="0.24209102"
                           y3="5.4296"
                           yFract="0.7496834"
                           z3="0.11731"
                           zFract="0.01619739"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.25259"
                           xFract="0.03487596"
                           y3="3.60317"
                           yFract="0.49750198"
                           z3="3.59682"
                           zFract="0.49662521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11048"
                           xFract="0.01525435"
                           y3="5.43927"
                           yFract="0.75101857"
                           z3="5.3671"
                           zFract="0.74105381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74784"
                           xFract="0.24133023"
                           y3="3.75071"
                           yFract="0.51787333"
                           z3="5.56433"
                           zFract="0.76828603"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8974"
                           xFract="0.26198049"
                           y3="5.38558"
                           yFract="0.74360541"
                           z3="3.54851"
                           zFract="0.48995488"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57734"
                           xFract="0.49393554"
                           y3="0.04268"
                           yFract="0.00589297"
                           z3="0.07704"
                           zFract="0.01063718"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53567"
                           xFract="0.48818202"
                           y3="1.71092"
                           yFract="0.23623256"
                           z3="1.94847"
                           zFract="0.2690319"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35024"
                           xFract="0.73872589"
                           y3="0.02609"
                           yFract="0.00360234"
                           z3="1.63664"
                           zFract="0.22597647"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39861"
                           xFract="0.7454045"
                           y3="1.94332"
                           yFract="0.26832082"
                           z3="7.11366"
                           zFract="0.98220731"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58004"
                           xFract="0.49430834"
                           y3="0.00025"
                           yFract="0.00003452"
                           z3="3.75065"
                           zFract="0.51786504"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69358"
                           xFract="0.50998519"
                           y3="1.95251"
                           yFract="0.26958972"
                           z3="5.3658"
                           zFract="0.74087431"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4002"
                           xFract="0.74562404"
                           y3="7.20584"
                           yFract="0.99493491"
                           z3="5.52139"
                           zFract="0.76235716"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39032"
                           xFract="0.74425987"
                           y3="1.75764"
                           yFract="0.24268335"
                           z3="3.71371"
                           zFract="0.51276461"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71532"
                           xFract="0.51298691"
                           y3="3.5590"
                           yFract="0.49140327"
                           z3="0.01477"
                           zFract="0.00203934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58859"
                           xFract="0.49548887"
                           y3="5.41591"
                           yFract="0.74779317"
                           z3="1.82017"
                           zFract="0.25131708"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52059"
                           xFract="0.7622467"
                           y3="3.62492"
                           yFract="0.50050507"
                           z3="1.86806"
                           zFract="0.25792942"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4536"
                           xFract="0.75299716"
                           y3="5.25279"
                           yFract="0.72527064"
                           z3="7.20369"
                           zFract="0.99463806"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53676"
                           xFract="0.48833252"
                           y3="3.57395"
                           yFract="0.49346747"
                           z3="3.63164"
                           zFract="0.50143293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60588"
                           xFract="0.49787615"
                           y3="5.46027"
                           yFract="0.75391811"
                           z3="5.53453"
                           zFract="0.76417144"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39128"
                           xFract="0.74439242"
                           y3="3.77089"
                           yFract="0.52065965"
                           z3="5.29983"
                           zFract="0.73176561"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.2949"
                           xFract="0.73108491"
                           y3="5.48038"
                           yFract="0.75669477"
                           z3="3.61617"
                           zFract="0.49929693"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1s4;;s2s3s6;s2;;s2s8s9;s9s11;s6s8s11;s7s13;s4s6s13s14;s7s11s13s14s15;s3;s3s8s11s17;s5s17s18;;s8s18;s4s8s15s20s21;;s5s18s21s22;s11s18;s11s12s16s25;s10s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s20s22s24s28s29s30;s10s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.197">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06293"
                           xFract="0.00868896"
                           y3="0.06833"
                           yFract="0.00943456"
                           z3="7.21349"
                           zFract="0.99599118"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09321"
                           xFract="0.01286982"
                           y3="1.72411"
                           yFract="0.23805375"
                           z3="1.66683"
                           zFract="0.23014491"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73475"
                           xFract="0.23952285"
                           y3="0.03932"
                           yFract="0.00542905"
                           z3="1.69255"
                           zFract="0.23369615"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.99409"
                           xFract="0.27533081"
                           y3="1.84734"
                           yFract="0.25506854"
                           z3="7.20648"
                           zFract="0.99502328"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.08638"
                           xFract="0.97844067"
                           y3="0.02212"
                           yFract="0.00305418"
                           z3="3.57289"
                           zFract="0.49332111"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00275"
                           xFract="0.0003797"
                           y3="1.73453"
                           yFract="0.23949248"
                           z3="5.40974"
                           zFract="0.74694126"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76523"
                           xFract="0.24373133"
                           y3="7.05642"
                           yFract="0.97430399"
                           z3="5.46275"
                           zFract="0.75426053"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75308"
                           xFract="0.24205374"
                           y3="1.76432"
                           yFract="0.24360568"
                           z3="3.69263"
                           zFract="0.50985402"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0922"
                           xFract="0.01273037"
                           y3="3.55862"
                           yFract="0.49135081"
                           z3="0.05619"
                           zFract="0.00775835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19525"
                           xFract="0.99347272"
                           y3="5.53077"
                           yFract="0.76365228"
                           z3="1.73845"
                           zFract="0.24003372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87517"
                           xFract="0.25891112"
                           y3="3.61453"
                           yFract="0.49907049"
                           z3="1.86343"
                           zFract="0.25729014"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76239"
                           xFract="0.2433392"
                           y3="5.42667"
                           yFract="0.74927884"
                           z3="0.1130"
                           zFract="0.0156023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.23695"
                           xFract="0.03271649"
                           y3="3.59214"
                           yFract="0.49597903"
                           z3="3.5935"
                           zFract="0.49616681"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.09982"
                           xFract="0.01378249"
                           y3="5.44618"
                           yFract="0.75197265"
                           z3="5.37295"
                           zFract="0.74186154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75225"
                           xFract="0.24193914"
                           y3="3.75553"
                           yFract="0.51853884"
                           z3="5.57619"
                           zFract="0.76992358"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90365"
                           xFract="0.26284345"
                           y3="5.39998"
                           yFract="0.74559366"
                           z3="3.54442"
                           zFract="0.48939016"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57151"
                           xFract="0.49313057"
                           y3="0.04514"
                           yFract="0.00623263"
                           z3="0.07778"
                           zFract="0.01073935"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53678"
                           xFract="0.48833528"
                           y3="1.71447"
                           yFract="0.23672272"
                           z3="1.9456"
                           zFract="0.26863563"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34545"
                           xFract="0.73806452"
                           y3="0.03008"
                           yFract="0.00415325"
                           z3="1.63784"
                           zFract="0.22614216"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4035"
                           xFract="0.74607968"
                           y3="1.93518"
                           yFract="0.26719691"
                           z3="7.12563"
                           zFract="0.98386005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57327"
                           xFract="0.49337358"
                           y3="7.24193"
                           yFract="0.99991798"
                           z3="3.75071"
                           zFract="0.51787333"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68887"
                           xFract="0.50933487"
                           y3="1.94345"
                           yFract="0.26833877"
                           z3="5.36564"
                           zFract="0.74085222"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39456"
                           xFract="0.74484531"
                           y3="7.20639"
                           yFract="0.99501086"
                           z3="5.51695"
                           zFract="0.76174411"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37873"
                           xFract="0.7426596"
                           y3="1.7695"
                           yFract="0.2443209"
                           z3="3.71551"
                           zFract="0.51301314"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70531"
                           xFract="0.51160479"
                           y3="3.56816"
                           yFract="0.49266803"
                           z3="0.0099"
                           zFract="0.00136693"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58921"
                           xFract="0.49557447"
                           y3="5.42537"
                           yFract="0.74909935"
                           z3="1.8280"
                           zFract="0.2523982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51918"
                           xFract="0.76205201"
                           y3="3.63092"
                           yFract="0.50133351"
                           z3="1.86759"
                           zFract="0.25786452"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44676"
                           xFract="0.75205274"
                           y3="5.24342"
                           yFract="0.72397689"
                           z3="7.19795"
                           zFract="0.99384552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54196"
                           xFract="0.4890505"
                           y3="3.58713"
                           yFract="0.49528728"
                           z3="3.62573"
                           zFract="0.50061691"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60257"
                           xFract="0.49741913"
                           y3="5.45016"
                           yFract="0.75252219"
                           z3="5.52671"
                           zFract="0.76309171"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39137"
                           xFract="0.74440485"
                           y3="3.77518"
                           yFract="0.52125198"
                           z3="5.30626"
                           zFract="0.73265342"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29622"
                           xFract="0.73126717"
                           y3="5.49047"
                           yFract="0.75808793"
                           z3="3.6071"
                           zFract="0.4980446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1s4;;s2s3s6;s2;;s2s8s9;s9s11;s2s6s8s11;s7s13;s4s6s13s14;s7s11s13s14s15;s3;s3s8s11s17;s5s17s18;;s7s16;s4s8s15s20;s21;s5s18s22;s11s18;s11s12s16s21s25;s10s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s7s15s16s21s23s28s29;s20s22s24s28s29s30;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.198">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07201"
                           xFract="0.00994267"
                           y3="0.06248"
                           yFract="0.00862683"
                           z3="7.21302"
                           zFract="0.99592628"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10464"
                           xFract="0.014448"
                           y3="1.73498"
                           yFract="0.23955461"
                           z3="1.67032"
                           zFract="0.23062678"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73766"
                           xFract="0.23992465"
                           y3="0.0335"
                           yFract="0.00462546"
                           z3="1.70409"
                           zFract="0.23528952"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.98515"
                           xFract="0.27409643"
                           y3="1.84152"
                           yFract="0.25426495"
                           z3="7.20611"
                           zFract="0.99497219"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.09915"
                           xFract="0.98020386"
                           y3="0.01355"
                           yFract="0.00187089"
                           z3="3.58535"
                           zFract="0.49504151"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24139"
                           xFract="0.99984342"
                           y3="1.73209"
                           yFract="0.23915558"
                           z3="5.41174"
                           zFract="0.74721741"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77315"
                           xFract="0.24482487"
                           y3="7.05694"
                           yFract="0.97437578"
                           z3="5.4552"
                           zFract="0.75321808"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75649"
                           xFract="0.24252457"
                           y3="1.75933"
                           yFract="0.2429167"
                           z3="3.69263"
                           zFract="0.50985402"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08889"
                           xFract="0.01227335"
                           y3="3.55108"
                           yFract="0.49030973"
                           z3="0.05731"
                           zFract="0.00791299"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20652"
                           xFract="0.9950288"
                           y3="5.51166"
                           yFract="0.7610137"
                           z3="1.73684"
                           zFract="0.23981142"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88424"
                           xFract="0.26016345"
                           y3="3.61568"
                           yFract="0.49922927"
                           z3="1.84928"
                           zFract="0.2553364"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77174"
                           xFract="0.24463019"
                           y3="5.42366"
                           yFract="0.74886324"
                           z3="0.10842"
                           zFract="0.01496992"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.21972"
                           xFract="0.03033749"
                           y3="3.5816"
                           yFract="0.49452373"
                           z3="3.59045"
                           zFract="0.49574568"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.08773"
                           xFract="0.01211318"
                           y3="5.45271"
                           yFract="0.75287427"
                           z3="5.37869"
                           zFract="0.74265408"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75751"
                           xFract="0.2426654"
                           y3="3.75914"
                           yFract="0.51903729"
                           z3="5.58694"
                           zFract="0.77140787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90898"
                           xFract="0.26357938"
                           y3="5.41492"
                           yFract="0.74765648"
                           z3="3.54084"
                           zFract="0.48889586"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5661"
                           xFract="0.49238359"
                           y3="0.04706"
                           yFract="0.00649773"
                           z3="0.07738"
                           zFract="0.01068412"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53855"
                           xFract="0.48857967"
                           y3="1.7186"
                           yFract="0.23729297"
                           z3="1.94241"
                           zFract="0.26819518"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34147"
                           xFract="0.73751499"
                           y3="0.03394"
                           yFract="0.00468621"
                           z3="1.63983"
                           zFract="0.22641692"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40888"
                           xFract="0.74682252"
                           y3="1.9265"
                           yFract="0.26599843"
                           z3="7.13803"
                           zFract="0.98557216"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56664"
                           xFract="0.49245815"
                           y3="7.24117"
                           yFract="0.99981305"
                           z3="3.7502"
                           zFract="0.51780291"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68325"
                           xFract="0.50855889"
                           y3="1.9337"
                           yFract="0.26699256"
                           z3="5.36614"
                           zFract="0.74092126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38925"
                           xFract="0.74411214"
                           y3="7.20685"
                           yFract="0.99507437"
                           z3="5.51269"
                           zFract="0.76115592"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36808"
                           xFract="0.74118912"
                           y3="1.78154"
                           yFract="0.24598331"
                           z3="3.71622"
                           zFract="0.51311118"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69474"
                           xFract="0.51014536"
                           y3="3.57781"
                           yFract="0.49400043"
                           z3="0.00561"
                           zFract="0.00077459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59041"
                           xFract="0.49574016"
                           y3="5.43479"
                           yFract="0.7504"
                           z3="1.83512"
                           zFract="0.25338128"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51755"
                           xFract="0.76182695"
                           y3="3.63631"
                           yFract="0.50207773"
                           z3="1.86746"
                           zFract="0.25784657"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44043"
                           xFract="0.75117873"
                           y3="5.23554"
                           yFract="0.72288887"
                           z3="7.19278"
                           zFract="0.99313168"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54758"
                           xFract="0.48982647"
                           y3="3.60036"
                           yFract="0.49711399"
                           z3="3.61987"
                           zFract="0.4998078"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59917"
                           xFract="0.49694968"
                           y3="5.44009"
                           yFract="0.75113179"
                           z3="5.51893"
                           zFract="0.7620175"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39247"
                           xFract="0.74455673"
                           y3="3.77842"
                           yFract="0.52169934"
                           z3="5.31253"
                           zFract="0.73351914"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29832"
                           xFract="0.73155712"
                           y3="5.50033"
                           yFract="0.75944933"
                           z3="3.59795"
                           zFract="0.49678123"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s5;;s2s3;s2;;s2s8s9;s9s11;s2s8s11;s7s13;s4s13s14;s7s11s13s14s15;s3;s3s8s11s17;s5s17s18;s6;s7s16;s4s8s15s20;s21;s5s6s18s22;s11s12s18;s11s12s16s21s25;s10s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s7s15s16s21s23s28s29;s20s22s24s28s29s30;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.199">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07989"
                           xFract="0.01103068"
                           y3="0.05626"
                           yFract="0.00776801"
                           z3="7.21204"
                           zFract="0.99579097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11471"
                           xFract="0.0158384"
                           y3="1.74642"
                           yFract="0.24113417"
                           z3="1.67487"
                           zFract="0.23125502"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74122"
                           xFract="0.24041619"
                           y3="0.02733"
                           yFract="0.00377355"
                           z3="1.71675"
                           zFract="0.23703753"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9755"
                           xFract="0.27276403"
                           y3="1.83588"
                           yFract="0.25348622"
                           z3="7.20539"
                           zFract="0.99487278"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.11215"
                           xFract="0.98199882"
                           y3="0.0050"
                           yFract="0.00069037"
                           z3="3.5973"
                           zFract="0.49669148"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2377"
                           xFract="0.99933393"
                           y3="1.73039"
                           yFract="0.23892085"
                           z3="5.41389"
                           zFract="0.74751426"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78138"
                           xFract="0.24596121"
                           y3="7.05903"
                           yFract="0.97466436"
                           z3="5.44768"
                           zFract="0.75217976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76011"
                           xFract="0.24302439"
                           y3="1.75409"
                           yFract="0.24219319"
                           z3="3.69264"
                           zFract="0.5098554"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08503"
                           xFract="0.01174038"
                           y3="3.54404"
                           yFract="0.48933769"
                           z3="0.05813"
                           zFract="0.00802621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21723"
                           xFract="0.99650757"
                           y3="5.49266"
                           yFract="0.75839031"
                           z3="1.73606"
                           zFract="0.23970373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89278"
                           xFract="0.26134259"
                           y3="3.61646"
                           yFract="0.49933697"
                           z3="1.83475"
                           zFract="0.25333019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78128"
                           xFract="0.24594741"
                           y3="5.42068"
                           yFract="0.74845178"
                           z3="0.10367"
                           zFract="0.01431407"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.20136"
                           xFract="0.02780246"
                           y3="3.57171"
                           yFract="0.49315819"
                           z3="3.58769"
                           zFract="0.4953646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07451"
                           xFract="0.01028785"
                           y3="5.45874"
                           yFract="0.75370686"
                           z3="5.38426"
                           zFract="0.74342315"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76339"
                           xFract="0.24347727"
                           y3="3.76155"
                           yFract="0.51937004"
                           z3="5.59632"
                           zFract="0.772703"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91316"
                           xFract="0.26415653"
                           y3="5.43001"
                           yFract="0.74974001"
                           z3="3.53784"
                           zFract="0.48848164"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56116"
                           xFract="0.49170151"
                           y3="0.04841"
                           yFract="0.00668413"
                           z3="0.07589"
                           zFract="0.01047839"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54094"
                           xFract="0.48890967"
                           y3="1.72326"
                           yFract="0.23793639"
                           z3="1.93895"
                           zFract="0.26771744"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33845"
                           xFract="0.73709801"
                           y3="0.0376"
                           yFract="0.00519156"
                           z3="1.64259"
                           zFract="0.22679801"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41455"
                           xFract="0.74760539"
                           y3="1.91748"
                           yFract="0.26475301"
                           z3="7.15066"
                           zFract="0.98731602"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56031"
                           xFract="0.49158415"
                           y3="7.24054"
                           yFract="0.99972606"
                           z3="3.74911"
                           zFract="0.51765241"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67685"
                           xFract="0.50767522"
                           y3="1.9235"
                           yFract="0.26558421"
                           z3="5.36731"
                           zFract="0.7410828"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3843"
                           xFract="0.74342867"
                           y3="7.20722"
                           yFract="0.99512546"
                           z3="5.50869"
                           zFract="0.76060362"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35856"
                           xFract="0.73987466"
                           y3="1.79355"
                           yFract="0.24764157"
                           z3="3.71584"
                           zFract="0.51305871"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68383"
                           xFract="0.50863898"
                           y3="3.58766"
                           yFract="0.49536046"
                           z3="0.00194"
                           zFract="0.00026786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59219"
                           xFract="0.49598593"
                           y3="5.44407"
                           yFract="0.75168132"
                           z3="1.84139"
                           zFract="0.254247"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51567"
                           xFract="0.76156738"
                           y3="3.64101"
                           yFract="0.50272667"
                           z3="1.86764"
                           zFract="0.25787143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43469"
                           xFract="0.75038619"
                           y3="5.22927"
                           yFract="0.72202315"
                           z3="7.18833"
                           zFract="0.99251725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55349"
                           xFract="0.49064249"
                           y3="3.61343"
                           yFract="0.49891861"
                           z3="3.61418"
                           zFract="0.49902216"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59579"
                           xFract="0.49648299"
                           y3="5.43023"
                           yFract="0.74977038"
                           z3="5.51126"
                           zFract="0.76095847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39451"
                           xFract="0.7448384"
                           y3="3.78053"
                           yFract="0.52199068"
                           z3="5.31849"
                           zFract="0.73434206"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30119"
                           xFract="0.73195339"
                           y3="5.50984"
                           yFract="0.76076241"
                           z3="3.58887"
                           zFract="0.49552753"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s5;;s2s3;s2;;s2s8s9;s9s11;s2s8s11;s7s13;s4s13s14;s7s11s13s14s15;s3;s3s8s11s17;s5s17s18;s6;s7s16;s4s8s15s20;s21;s5s6s18s22;s11s12;s11s12s16s21s25;s10s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s7s15s16s21s23s28s29;s20s22s24s28s29s30;s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.200">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08652"
                           xFract="0.01194611"
                           y3="0.04975"
                           yFract="0.00686915"
                           z3="7.21068"
                           zFract="0.99560319"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12338"
                           xFract="0.0170355"
                           y3="1.75814"
                           yFract="0.24275239"
                           z3="1.68041"
                           zFract="0.23201994"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74531"
                           xFract="0.24098091"
                           y3="0.02092"
                           yFract="0.0028885"
                           z3="1.73028"
                           zFract="0.23890566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96531"
                           xFract="0.27135706"
                           y3="1.83047"
                           yFract="0.25273924"
                           z3="7.20434"
                           zFract="0.9947278"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.12517"
                           xFract="0.98379653"
                           y3="7.23915"
                           yFract="0.99953414"
                           z3="3.60856"
                           zFract="0.49824619"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23424"
                           xFract="0.9988562"
                           y3="1.72943"
                           yFract="0.2387883"
                           z3="5.41611"
                           zFract="0.74782079"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78976"
                           xFract="0.24711827"
                           y3="7.06256"
                           yFract="0.97515176"
                           z3="5.44033"
                           zFract="0.75116493"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76387"
                           xFract="0.24354355"
                           y3="1.74879"
                           yFract="0.2414614"
                           z3="3.69266"
                           zFract="0.50985817"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08068"
                           xFract="0.01113976"
                           y3="3.53762"
                           yFract="0.48845126"
                           z3="0.05859"
                           zFract="0.00808972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22726"
                           xFract="0.99789245"
                           y3="5.47401"
                           yFract="0.75581524"
                           z3="1.73607"
                           zFract="0.23970511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90066"
                           xFract="0.26243061"
                           y3="3.6169"
                           yFract="0.49939772"
                           z3="1.82022"
                           zFract="0.25132399"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79086"
                           xFract="0.24727015"
                           y3="5.41786"
                           yFract="0.74806242"
                           z3="0.09883"
                           zFract="0.0136458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18229"
                           xFract="0.0251694"
                           y3="3.56259"
                           yFract="0.49189896"
                           z3="3.58526"
                           zFract="0.49502908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06051"
                           xFract="0.00835482"
                           y3="5.46416"
                           yFract="0.75445521"
                           z3="5.38963"
                           zFract="0.7441646"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76965"
                           xFract="0.24434161"
                           y3="3.76276"
                           yFract="0.51953711"
                           z3="5.60413"
                           zFract="0.77378135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91603"
                           xFract="0.2645528"
                           y3="5.44486"
                           yFract="0.7517904"
                           z3="3.53543"
                           zFract="0.48814888"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55677"
                           xFract="0.49109537"
                           y3="0.04918"
                           yFract="0.00679045"
                           z3="0.07336"
                           zFract="0.01012907"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54386"
                           xFract="0.48931284"
                           y3="1.72839"
                           yFract="0.2386447"
                           z3="1.93522"
                           zFract="0.26720243"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33645"
                           xFract="0.73682186"
                           y3="0.04101"
                           yFract="0.00566239"
                           z3="1.64605"
                           zFract="0.22727574"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42031"
                           xFract="0.7484007"
                           y3="1.90829"
                           yFract="0.26348411"
                           z3="7.16336"
                           zFract="0.98906956"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55445"
                           xFract="0.49077504"
                           y3="7.24011"
                           yFract="0.99966669"
                           z3="3.74743"
                           zFract="0.51742045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66978"
                           xFract="0.50669905"
                           y3="1.91305"
                           yFract="0.26414134"
                           z3="5.36915"
                           zFract="0.74133686"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37973"
                           xFract="0.74279768"
                           y3="7.20753"
                           yFract="0.99516826"
                           z3="5.50498"
                           zFract="0.76009137"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35029"
                           xFract="0.7387328"
                           y3="1.80533"
                           yFract="0.24926807"
                           z3="3.71444"
                           zFract="0.5128654"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6728"
                           xFract="0.50711603"
                           y3="3.59744"
                           yFract="0.49671082"
                           z3="7.24142"
                           zFract="0.99984757"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59451"
                           xFract="0.49630626"
                           y3="5.45312"
                           yFract="0.75293088"
                           z3="1.84669"
                           zFract="0.25497879"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51354"
                           xFract="0.76127328"
                           y3="3.6450"
                           yFract="0.50327759"
                           z3="1.86806"
                           zFract="0.25792942"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4296"
                           xFract="0.7496834"
                           y3="5.22474"
                           yFract="0.72139768"
                           z3="7.18469"
                           zFract="0.99201466"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55955"
                           xFract="0.49147921"
                           y3="3.62613"
                           yFract="0.50067214"
                           z3="3.60878"
                           zFract="0.49827657"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59249"
                           xFract="0.49602735"
                           y3="5.42077"
                           yFract="0.74846421"
                           z3="5.50372"
                           zFract="0.7599174"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39741"
                           xFract="0.74523881"
                           y3="3.78144"
                           yFract="0.52211632"
                           z3="5.32402"
                           zFract="0.73510561"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30481"
                           xFract="0.73245322"
                           y3="5.51887"
                           yFract="0.76200921"
                           z3="3.58001"
                           zFract="0.4943042"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;;;s2s3;s2;s5;s2s8s9;s9s11;s2s8s11;s7s13;s4s13s14;s7s11s13s14s15;s3;s3s8s11s17;s17s18;s6;s7s16;s4s8s15s20;s5s21;s6s18s22;s4s15s20s22;s11s12s16s21;s10s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s7s15s16s21s23s25s28s29;s20s22s24s25s28s29s30;s5s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.201">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0919"
                           xFract="0.01268895"
                           y3="0.04306"
                           yFract="0.00594544"
                           z3="7.20907"
                           zFract="0.99538089"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13063"
                           xFract="0.01803653"
                           y3="1.76986"
                           yFract="0.24437061"
                           z3="1.68685"
                           zFract="0.23290913"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74978"
                           xFract="0.24159809"
                           y3="0.0144"
                           yFract="0.00198826"
                           z3="1.74441"
                           zFract="0.24085664"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95476"
                           xFract="0.26990038"
                           y3="1.82532"
                           yFract="0.25202816"
                           z3="7.2030"
                           zFract="0.99454279"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13803"
                           xFract="0.98557216"
                           y3="7.23109"
                           yFract="0.99842127"
                           z3="3.61899"
                           zFract="0.4996863"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23103"
                           xFract="0.99841298"
                           y3="1.7292"
                           yFract="0.23875654"
                           z3="5.41838"
                           zFract="0.74813421"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79808"
                           xFract="0.24826704"
                           y3="7.06738"
                           yFract="0.97581727"
                           z3="5.43331"
                           zFract="0.75019565"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76768"
                           xFract="0.24406961"
                           y3="1.74361"
                           yFract="0.24074618"
                           z3="3.69269"
                           zFract="0.50986231"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07591"
                           xFract="0.01048115"
                           y3="3.53192"
                           yFract="0.48766425"
                           z3="0.05865"
                           zFract="0.00809801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23655"
                           xFract="0.99917515"
                           y3="5.45598"
                           yFract="0.75332577"
                           z3="1.73681"
                           zFract="0.23980728"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90779"
                           xFract="0.26341507"
                           y3="3.61704"
                           yFract="0.49941705"
                           z3="1.80598"
                           zFract="0.24935782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80035"
                           xFract="0.24858047"
                           y3="5.41531"
                           yFract="0.74771033"
                           z3="0.09397"
                           zFract="0.01297476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16293"
                           xFract="0.0224963"
                           y3="3.55432"
                           yFract="0.49075709"
                           z3="3.58317"
                           zFract="0.49474051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04603"
                           xFract="0.00635552"
                           y3="5.46892"
                           yFract="0.75511244"
                           z3="5.39474"
                           zFract="0.74487016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77606"
                           xFract="0.24522666"
                           y3="3.7628"
                           yFract="0.51954263"
                           z3="5.61024"
                           zFract="0.77462498"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9175"
                           xFract="0.26475577"
                           y3="5.45911"
                           yFract="0.75375794"
                           z3="3.53365"
                           zFract="0.48790311"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55296"
                           xFract="0.49056931"
                           y3="0.04938"
                           yFract="0.00681807"
                           z3="0.06988"
                           zFract="0.00964857"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54725"
                           xFract="0.48978091"
                           y3="1.73393"
                           yFract="0.23940963"
                           z3="1.93128"
                           zFract="0.26665842"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33554"
                           xFract="0.73669621"
                           y3="0.04411"
                           yFract="0.00609042"
                           z3="1.65014"
                           zFract="0.22784046"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42598"
                           xFract="0.74918357"
                           y3="1.8991"
                           yFract="0.26221522"
                           z3="7.17594"
                           zFract="0.99080652"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5492"
                           xFract="0.49005015"
                           y3="7.23993"
                           yFract="0.99964184"
                           z3="3.74516"
                           zFract="0.51710702"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6622"
                           xFract="0.50565245"
                           y3="1.90259"
                           yFract="0.26269709"
                           z3="5.37164"
                           zFract="0.74168066"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37556"
                           xFract="0.74222191"
                           y3="7.20777"
                           yFract="0.9952014"
                           z3="5.50161"
                           zFract="0.75962606"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34336"
                           xFract="0.73777595"
                           y3="1.81669"
                           yFract="0.25083659"
                           z3="3.71209"
                           zFract="0.51254093"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66189"
                           xFract="0.50560965"
                           y3="3.60688"
                           yFract="0.49801423"
                           z3="7.2390"
                           zFract="0.99951343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59734"
                           xFract="0.49669701"
                           y3="5.46184"
                           yFract="0.75413488"
                           z3="1.85094"
                           zFract="0.2555656"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51113"
                           xFract="0.76094052"
                           y3="3.64825"
                           yFract="0.50372633"
                           z3="1.86868"
                           zFract="0.25801502"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4252"
                           xFract="0.74907587"
                           y3="5.22199"
                           yFract="0.72101798"
                           z3="7.18196"
                           zFract="0.99163772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56564"
                           xFract="0.49232008"
                           y3="3.63829"
                           yFract="0.50235111"
                           z3="3.60375"
                           zFract="0.49758206"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58937"
                           xFract="0.49559656"
                           y3="5.41184"
                           yFract="0.74723121"
                           z3="5.49638"
                           zFract="0.75890394"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40106"
                           xFract="0.74574278"
                           y3="3.78114"
                           yFract="0.5220749"
                           z3="5.32903"
                           zFract="0.73579735"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30916"
                           xFract="0.73305384"
                           y3="5.52734"
                           yFract="0.76317869"
                           z3="3.57152"
                           zFract="0.49313195"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;;;s2s3;s2;s5;s2s8s9;s9s11;s2s8s11;s7s13;s4s13s14;s7s11s13s14s15;s3;s3s8s11s17;s17s18;s6;s7s16;s4s8s15s20;s5s21;s6s18s22;s4s15s20s22;s11s12s16s21;s10s24s26;s23s25;s8s11s16s18s22s24s26s27;s7s15s16s21s23s25s28s29;s20s22s24s25s28s29s30;s5s10s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.202">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09607"
                           xFract="0.01326471"
                           y3="0.03627"
                           yFract="0.00500792"
                           z3="7.20736"
                           zFract="0.99514479"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13648"
                           xFract="0.01884426"
                           y3="1.78131"
                           yFract="0.24595155"
                           z3="1.69409"
                           zFract="0.23390879"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7545"
                           xFract="0.2422498"
                           y3="0.00789"
                           yFract="0.0010894"
                           z3="1.75887"
                           zFract="0.24285318"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94398"
                           xFract="0.26841195"
                           y3="1.82045"
                           yFract="0.25135574"
                           z3="7.20142"
                           zFract="0.99432463"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15056"
                           xFract="0.98730222"
                           y3="7.22348"
                           yFract="0.99737053"
                           z3="3.62849"
                           zFract="0.50099799"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22807"
                           xFract="0.99800429"
                           y3="1.72964"
                           yFract="0.2388173"
                           z3="5.42063"
                           zFract="0.74844488"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8062"
                           xFract="0.2493882"
                           y3="7.07331"
                           yFract="0.97663605"
                           z3="5.42673"
                           zFract="0.74928713"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77148"
                           xFract="0.24459429"
                           y3="1.73873"
                           yFract="0.24007238"
                           z3="3.69272"
                           zFract="0.50986645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07079"
                           xFract="0.00977422"
                           y3="3.52701"
                           yFract="0.4869863"
                           z3="0.05826"
                           zFract="0.00804416"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00253"
                           xFract="0.00034933"
                           y3="5.43874"
                           yFract="0.75094539"
                           z3="1.73821"
                           zFract="0.24000059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9141"
                           xFract="0.26428632"
                           y3="3.61694"
                           yFract="0.49940325"
                           z3="1.79234"
                           zFract="0.2474745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80961"
                           xFract="0.24985903"
                           y3="5.41312"
                           yFract="0.74740795"
                           z3="0.08915"
                           zFract="0.01230924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14364"
                           xFract="0.01983286"
                           y3="3.54696"
                           yFract="0.48974087"
                           z3="3.58144"
                           zFract="0.49450164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03138"
                           xFract="0.00433274"
                           y3="5.47297"
                           yFract="0.75567164"
                           z3="5.3996"
                           zFract="0.7455412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7824"
                           xFract="0.24610205"
                           y3="3.76172"
                           yFract="0.51939352"
                           z3="5.61455"
                           zFract="0.77522008"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91751"
                           xFract="0.26475715"
                           y3="5.47247"
                           yFract="0.7556026"
                           z3="3.53248"
                           zFract="0.48774157"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54977"
                           xFract="0.49012886"
                           y3="0.04905"
                           yFract="0.0067725"
                           z3="0.06557"
                           zFract="0.00905347"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55102"
                           xFract="0.49030145"
                           y3="1.73978"
                           yFract="0.24021736"
                           z3="1.92712"
                           zFract="0.26608403"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33571"
                           xFract="0.73671969"
                           y3="0.04688"
                           yFract="0.00647288"
                           z3="1.65479"
                           zFract="0.2284825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43142"
                           xFract="0.74993469"
                           y3="1.89004"
                           yFract="0.26096427"
                           z3="7.18825"
                           zFract="0.9925062"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54471"
                           xFract="0.4894302"
                           y3="7.24003"
                           yFract="0.99965564"
                           z3="3.74233"
                           zFract="0.51671627"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65426"
                           xFract="0.50455615"
                           y3="1.89227"
                           yFract="0.26127218"
                           z3="5.37474"
                           zFract="0.74210869"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37179"
                           xFract="0.74170137"
                           y3="7.20798"
                           yFract="0.99523039"
                           z3="5.49859"
                           zFract="0.75920908"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33777"
                           xFract="0.73700412"
                           y3="1.82748"
                           yFract="0.2523264"
                           z3="3.70889"
                           zFract="0.5120991"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6513"
                           xFract="0.50414745"
                           y3="3.61579"
                           yFract="0.49924446"
                           z3="7.23719"
                           zFract="0.99926352"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60063"
                           xFract="0.49715127"
                           y3="5.47017"
                           yFract="0.75528504"
                           z3="1.85409"
                           zFract="0.25600053"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50845"
                           xFract="0.76057049"
                           y3="3.65077"
                           yFract="0.50407427"
                           z3="1.86945"
                           zFract="0.25812134"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42151"
                           xFract="0.74856638"
                           y3="5.22102"
                           yFract="0.72088405"
                           z3="7.18017"
                           zFract="0.99139057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57166"
                           xFract="0.49315128"
                           y3="3.64976"
                           yFract="0.50393482"
                           z3="3.59917"
                           zFract="0.49694968"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58651"
                           xFract="0.49520167"
                           y3="5.40356"
                           yFract="0.74608797"
                           z3="5.48926"
                           zFract="0.75792086"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40534"
                           xFract="0.74633374"
                           y3="3.77963"
                           yFract="0.52186641"
                           z3="5.33346"
                           zFract="0.73640902"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31418"
                           xFract="0.73374696"
                           y3="5.53516"
                           yFract="0.76425843"
                           z3="3.56352"
                           zFract="0.49202737"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;;;s2s3;s2;s9;s2s8s9s10;s9s10s11;s2s8s10s11;s7s13;s4s13s14;s7s10s11s13s14;s3;s3s8s11s17;s17s18;s6;s7s16;s4s8s15s20;s5s21;s6s18s22;s4s15s20s22;s11s12s16s21;s24s26;s23s25;s8s11s16s18s22s24s26s27;s7s15s16s21s23s25s28s29;s20s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.203">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09909"
                           xFract="0.01368169"
                           y3="0.02945"
                           yFract="0.00406626"
                           z3="7.20565"
                           zFract="0.99490868"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14101"
                           xFract="0.01946973"
                           y3="1.79229"
                           yFract="0.2474676"
                           z3="1.70204"
                           zFract="0.23500647"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75936"
                           xFract="0.24292084"
                           y3="0.00153"
                           yFract="0.00021125"
                           z3="1.77341"
                           zFract="0.24486077"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93312"
                           xFract="0.26691247"
                           y3="1.81584"
                           yFract="0.25071922"
                           z3="7.19964"
                           zFract="0.99407886"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16263"
                           xFract="0.98896876"
                           y3="7.21638"
                           yFract="0.99639021"
                           z3="3.63697"
                           zFract="0.50216886"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22537"
                           xFract="0.99763149"
                           y3="1.73071"
                           yFract="0.23896503"
                           z3="5.42284"
                           zFract="0.74875002"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81395"
                           xFract="0.25045827"
                           y3="7.08018"
                           yFract="0.97758461"
                           z3="5.42072"
                           zFract="0.74845731"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77519"
                           xFract="0.24510654"
                           y3="1.73429"
                           yFract="0.23945934"
                           z3="3.69272"
                           zFract="0.50986645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06541"
                           xFract="0.00903138"
                           y3="3.52293"
                           yFract="0.48642297"
                           z3="0.05738"
                           zFract="0.00792265"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01024"
                           xFract="0.00141387"
                           y3="5.42245"
                           yFract="0.74869617"
                           z3="1.74019"
                           zFract="0.24027397"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91955"
                           xFract="0.26503882"
                           y3="3.61664"
                           yFract="0.49936182"
                           z3="1.7795"
                           zFract="0.24570164"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81852"
                           xFract="0.25108926"
                           y3="5.41139"
                           yFract="0.74716908"
                           z3="0.08444"
                           zFract="0.01165892"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12469"
                           xFract="0.01721637"
                           y3="3.54053"
                           yFract="0.48885306"
                           z3="3.5801"
                           zFract="0.49431662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01685"
                           xFract="0.00232654"
                           y3="5.4763"
                           yFract="0.75613143"
                           z3="5.40418"
                           zFract="0.74617357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78848"
                           xFract="0.24694154"
                           y3="3.75959"
                           yFract="0.51909942"
                           z3="5.61702"
                           zFract="0.77556112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91609"
                           xFract="0.26456108"
                           y3="5.48469"
                           yFract="0.75728986"
                           z3="3.53192"
                           zFract="0.48766425"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54721"
                           xFract="0.48977539"
                           y3="0.04822"
                           yFract="0.0066579"
                           z3="0.06056"
                           zFract="0.00836173"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55509"
                           xFract="0.49086341"
                           y3="1.74588"
                           yFract="0.24105961"
                           z3="1.92278"
                           zFract="0.2654848"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33694"
                           xFract="0.73688952"
                           y3="0.0493"
                           yFract="0.00680702"
                           z3="1.65991"
                           zFract="0.22918944"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4365"
                           xFract="0.7506361"
                           y3="1.88123"
                           yFract="0.25974784"
                           z3="7.20018"
                           zFract="0.99415342"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5411"
                           xFract="0.48893176"
                           y3="7.24044"
                           yFract="0.99971226"
                           z3="3.73895"
                           zFract="0.51624958"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6461"
                           xFract="0.50342947"
                           y3="1.88227"
                           yFract="0.25989144"
                           z3="5.37838"
                           zFract="0.74261128"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3684"
                           xFract="0.7412333"
                           y3="7.20818"
                           yFract="0.99525801"
                           z3="5.49591"
                           zFract="0.75883905"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33351"
                           xFract="0.73641592"
                           y3="1.83757"
                           yFract="0.25371956"
                           z3="3.70496"
                           zFract="0.51155647"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64123"
                           xFract="0.50275705"
                           y3="3.6240"
                           yFract="0.50037805"
                           z3="7.23596"
                           zFract="0.99909369"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60431"
                           xFract="0.49765938"
                           y3="5.47803"
                           yFract="0.75637029"
                           z3="1.85612"
                           zFract="0.25628082"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50548"
                           xFract="0.76016041"
                           y3="3.65257"
                           yFract="0.5043228"
                           z3="1.87028"
                           zFract="0.25823594"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4185"
                           xFract="0.74815078"
                           y3="5.22178"
                           yFract="0.72098898"
                           z3="7.17935"
                           zFract="0.99127735"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5775"
                           xFract="0.49395763"
                           y3="3.66046"
                           yFract="0.5054122"
                           z3="3.59506"
                           zFract="0.4963822"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58396"
                           xFract="0.49484959"
                           y3="5.39603"
                           yFract="0.74504827"
                           z3="5.48236"
                           zFract="0.75696815"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41013"
                           xFract="0.74699511"
                           y3="3.77694"
                           yFract="0.52149499"
                           z3="5.3373"
                           zFract="0.73693922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31982"
                           xFract="0.7345257"
                           y3="5.5423"
                           yFract="0.76524427"
                           z3="3.5561"
                           zFract="0.49100286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;;;s2s3;s2;s9;s2s8s9s10;s9s10s11;s2s8s10s11;s7s13;s4s13s14;s7s10s11s13s14;s3;s3s8s11s17;s17s18;s6;s7s16;s4s8s15s20;s5s21;s6s18s22;s4s15s20s22;s11s12s16s21;s24s26;s23s25;s8s11s16s18s22s24s26s27;s7s15s16s21s23s25s28s29;s20s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.204">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10104"
                           xFract="0.01395094"
                           y3="0.02268"
                           yFract="0.0031315"
                           z3="7.20407"
                           zFract="0.99469053"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14427"
                           xFract="0.01991985"
                           y3="1.8026"
                           yFract="0.24889113"
                           z3="1.71058"
                           zFract="0.23618562"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76424"
                           xFract="0.24359464"
                           y3="7.23795"
                           yFract="0.99936845"
                           z3="1.78779"
                           zFract="0.24684627"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92228"
                           xFract="0.26541576"
                           y3="1.81149"
                           yFract="0.25011861"
                           z3="7.19771"
                           zFract="0.99381238"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17415"
                           xFract="0.99055937"
                           y3="7.20989"
                           yFract="0.99549411"
                           z3="3.64442"
                           zFract="0.5031975"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22291"
                           xFract="0.99729183"
                           y3="1.73235"
                           yFract="0.23919148"
                           z3="5.42498"
                           zFract="0.7490455"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82122"
                           xFract="0.25146206"
                           y3="7.08782"
                           yFract="0.97863949"
                           z3="5.41538"
                           zFract="0.74771999"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77876"
                           xFract="0.24559946"
                           y3="1.73042"
                           yFract="0.23892499"
                           z3="3.6927"
                           zFract="0.50986369"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05981"
                           xFract="0.00825817"
                           y3="3.5197"
                           yFract="0.48597699"
                           z3="0.0560"
                           zFract="0.00773211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01716"
                           xFract="0.00236934"
                           y3="5.4072"
                           yFract="0.74659055"
                           z3="1.74269"
                           zFract="0.24061915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92414"
                           xFract="0.26567257"
                           y3="3.61618"
                           yFract="0.49929831"
                           z3="1.76765"
                           zFract="0.24406547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82698"
                           xFract="0.25225736"
                           y3="5.41019"
                           yFract="0.74700339"
                           z3="0.07986"
                           zFract="0.01102654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10633"
                           xFract="0.01468135"
                           y3="3.53502"
                           yFract="0.48809227"
                           z3="3.57916"
                           zFract="0.49418683"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00267"
                           xFract="0.00036866"
                           y3="5.4789"
                           yFract="0.75649042"
                           z3="5.40848"
                           zFract="0.74676729"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79413"
                           xFract="0.24772165"
                           y3="3.75647"
                           yFract="0.51866863"
                           z3="5.61767"
                           zFract="0.77565086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91326"
                           xFract="0.26417034"
                           y3="5.49559"
                           yFract="0.75879486"
                           z3="3.53195"
                           zFract="0.48766839"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54528"
                           xFract="0.48950891"
                           y3="0.04695"
                           yFract="0.00648255"
                           z3="0.05497"
                           zFract="0.0075899"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5594"
                           xFract="0.4914585"
                           y3="1.75215"
                           yFract="0.24192533"
                           z3="1.91826"
                           zFract="0.2648607"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33917"
                           xFract="0.73719742"
                           y3="0.05136"
                           yFract="0.00709145"
                           z3="1.66545"
                           zFract="0.22995436"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44115"
                           xFract="0.75127815"
                           y3="1.87274"
                           yFract="0.2585756"
                           z3="7.21163"
                           zFract="0.99573436"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53845"
                           xFract="0.48856586"
                           y3="7.24117"
                           yFract="0.99981305"
                           z3="3.73505"
                           zFract="0.5157111"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63788"
                           xFract="0.5022945"
                           y3="1.8727"
                           yFract="0.25857008"
                           z3="5.38251"
                           zFract="0.74318152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36538"
                           xFract="0.74081632"
                           y3="7.20839"
                           yFract="0.995287"
                           z3="5.49355"
                           zFract="0.75851319"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33052"
                           xFract="0.73600308"
                           y3="1.84687"
                           yFract="0.25500364"
                           z3="3.70043"
                           zFract="0.510931"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63183"
                           xFract="0.50145916"
                           y3="3.63138"
                           yFract="0.50139703"
                           z3="7.23526"
                           zFract="0.99899703"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60832"
                           xFract="0.49821305"
                           y3="5.4854"
                           yFract="0.75738789"
                           z3="1.85707"
                           zFract="0.25641199"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50222"
                           xFract="0.75971029"
                           y3="3.65368"
                           yFract="0.50447606"
                           z3="1.87113"
                           zFract="0.2583533"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41616"
                           xFract="0.74782769"
                           y3="5.2242"
                           yFract="0.72132312"
                           z3="7.17946"
                           zFract="0.99129254"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5831"
                           xFract="0.49473084"
                           y3="3.67032"
                           yFract="0.50677361"
                           z3="3.59146"
                           zFract="0.49588514"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5818"
                           xFract="0.49455135"
                           y3="5.38931"
                           yFract="0.74412042"
                           z3="5.47569"
                           zFract="0.7560472"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41532"
                           xFract="0.74771171"
                           y3="3.77314"
                           yFract="0.52097031"
                           z3="5.34054"
                           zFract="0.73738658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32603"
                           xFract="0.73538313"
                           y3="5.54871"
                           yFract="0.76612932"
                           z3="3.54933"
                           zFract="0.4900681"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s2;s2;s3s9;s2s9s10;s3s9s10s11;s2s8s10s11;s7s13;s4s13s14;s3s7s10s11s13s14;;s8s11s17;s17s18;s6;s3s7s16;s4s8s15s20;s5s21;s6s18s22;s4s15s20s22;s3s11s12s16s21;s24s26;s23s25;s8s11s16s18s22s24s26s27;s7s15s16s21s23s25s28s29;s20s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.205">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1020"
                           xFract="0.01408349"
                           y3="0.0160"
                           yFract="0.00220917"
                           z3="7.2027"
                           zFract="0.99450136"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14636"
                           xFract="0.02020842"
                           y3="1.81212"
                           yFract="0.25020559"
                           z3="1.71962"
                           zFract="0.2374338"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76904"
                           xFract="0.24425739"
                           y3="7.23221"
                           yFract="0.99857591"
                           z3="1.80178"
                           zFract="0.24877791"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91155"
                           xFract="0.26393423"
                           y3="1.80737"
                           yFract="0.24954974"
                           z3="7.1957"
                           zFract="0.99353485"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18505"
                           xFract="0.99206437"
                           y3="7.20405"
                           yFract="0.99468776"
                           z3="3.65084"
                           zFract="0.50408394"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22067"
                           xFract="0.99698254"
                           y3="1.7345"
                           yFract="0.23948833"
                           z3="5.42701"
                           zFract="0.74932579"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82792"
                           xFract="0.25238715"
                           y3="7.09609"
                           yFract="0.97978136"
                           z3="5.41076"
                           zFract="0.74708209"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78215"
                           xFract="0.24606753"
                           y3="1.72722"
                           yFract="0.23848316"
                           z3="3.69263"
                           zFract="0.50985402"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05407"
                           xFract="0.00746563"
                           y3="3.51732"
                           yFract="0.48564837"
                           z3="0.05411"
                           zFract="0.00747115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02333"
                           xFract="0.00322125"
                           y3="5.39306"
                           yFract="0.7446382"
                           z3="1.74562"
                           zFract="0.24102371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92785"
                           xFract="0.26618483"
                           y3="3.6156"
                           yFract="0.49921823"
                           z3="1.75691"
                           zFract="0.24258256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8349"
                           xFract="0.2533509"
                           y3="5.40955"
                           yFract="0.74691503"
                           z3="0.07543"
                           zFract="0.01041488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08873"
                           xFract="0.01225125"
                           y3="3.53042"
                           yFract="0.48745714"
                           z3="3.57864"
                           zFract="0.49411504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23155"
                           xFract="0.99848478"
                           y3="5.48079"
                           yFract="0.75675138"
                           z3="5.41251"
                           zFract="0.74732372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79922"
                           xFract="0.24842444"
                           y3="3.75244"
                           yFract="0.51811219"
                           z3="5.61654"
                           zFract="0.77549484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90912"
                           xFract="0.26359871"
                           y3="5.50501"
                           yFract="0.76009551"
                           z3="3.53256"
                           zFract="0.48775261"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54397"
                           xFract="0.48932803"
                           y3="0.04529"
                           yFract="0.00625334"
                           z3="0.04893"
                           zFract="0.00675593"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56387"
                           xFract="0.49207569"
                           y3="1.75853"
                           yFract="0.24280624"
                           z3="1.91358"
                           zFract="0.26421452"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34235"
                           xFract="0.73763649"
                           y3="0.05308"
                           yFract="0.00732894"
                           z3="1.67133"
                           zFract="0.23076624"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4453"
                           xFract="0.75185115"
                           y3="1.86464"
                           yFract="0.25745721"
                           z3="7.22255"
                           zFract="0.99724212"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53684"
                           xFract="0.48834357"
                           y3="7.24222"
                           yFract="0.99995803"
                           z3="3.73068"
                           zFract="0.51510772"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6297"
                           xFract="0.50116506"
                           y3="1.86364"
                           yFract="0.25731913"
                           z3="5.38706"
                           zFract="0.74380975"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36272"
                           xFract="0.74044905"
                           y3="7.20864"
                           yFract="0.99532152"
                           z3="5.4915"
                           zFract="0.75823014"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32871"
                           xFract="0.73575317"
                           y3="1.85533"
                           yFract="0.25617174"
                           z3="3.6954"
                           zFract="0.51023649"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62325"
                           xFract="0.50027449"
                           y3="3.63786"
                           yFract="0.50229174"
                           z3="7.23506"
                           zFract="0.99896942"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61259"
                           xFract="0.49880263"
                           y3="5.49223"
                           yFract="0.75833094"
                           z3="1.85697"
                           zFract="0.25639818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49866"
                           xFract="0.75921875"
                           y3="3.65417"
                           yFract="0.50454372"
                           z3="1.87192"
                           zFract="0.25846238"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41442"
                           xFract="0.74758744"
                           y3="5.22816"
                           yFract="0.72186989"
                           z3="7.18048"
                           zFract="0.99143337"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58838"
                           xFract="0.49545987"
                           y3="3.6793"
                           yFract="0.5080135"
                           z3="3.58837"
                           zFract="0.49545849"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58005"
                           xFract="0.49430972"
                           y3="5.38342"
                           yFract="0.74330717"
                           z3="5.46924"
                           zFract="0.75515663"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42078"
                           xFract="0.74846559"
                           y3="3.76828"
                           yFract="0.52029928"
                           z3="5.34323"
                           zFract="0.737758"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33276"
                           xFract="0.73631237"
                           y3="5.55438"
                           yFract="0.7669122"
                           z3="3.54325"
                           zFract="0.48922862"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s2;s2;s3s9;s2s9s10;s3s9s10s11;s2s8s10s11;s5;s4s13;s3s7s10s11s13;;s8s11s17;s17s18;s6;s3s7s16;s4s8s15s20;s5s14s21;s6s18s22;s4s15s20s22;s3s11s12s16s21;s24s26;s14s23s25;s8s11s16s18s22s24s26s27;s7s15s16s21s23s25s28s29;s14s20s22s24s25s28s29s30;s5s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.206">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10207"
                           xFract="0.01409315"
                           y3="0.00944"
                           yFract="0.00130341"
                           z3="7.2016"
                           zFract="0.99434948"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14737"
                           xFract="0.02034788"
                           y3="1.82076"
                           yFract="0.25139855"
                           z3="1.72906"
                           zFract="0.23873721"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77369"
                           xFract="0.24489943"
                           y3="7.22692"
                           yFract="0.9978455"
                           z3="1.81522"
                           zFract="0.25063362"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90098"
                           xFract="0.26247479"
                           y3="1.80347"
                           yFract="0.24901126"
                           z3="7.19365"
                           zFract="0.9932518"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19529"
                           xFract="0.99347824"
                           y3="7.19888"
                           yFract="0.99397392"
                           z3="3.65624"
                           zFract="0.50482953"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21865"
                           xFract="0.99670364"
                           y3="1.73709"
                           yFract="0.23984594"
                           z3="5.42892"
                           zFract="0.74958951"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83398"
                           xFract="0.25322388"
                           y3="7.10482"
                           yFract="0.98098674"
                           z3="5.40692"
                           zFract="0.74655189"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78533"
                           xFract="0.2465066"
                           y3="1.72477"
                           yFract="0.23814488"
                           z3="3.6925"
                           zFract="0.50983607"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04824"
                           xFract="0.00666066"
                           y3="3.51579"
                           yFract="0.48543712"
                           z3="0.0517"
                           zFract="0.0071384"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0288"
                           xFract="0.00397651"
                           y3="5.38004"
                           yFract="0.74284048"
                           z3="1.74891"
                           zFract="0.24147797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93071"
                           xFract="0.26657972"
                           y3="3.61493"
                           yFract="0.49912572"
                           z3="1.74737"
                           zFract="0.24126534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84222"
                           xFract="0.2543616"
                           y3="5.4095"
                           yFract="0.74690812"
                           z3="0.07117"
                           zFract="0.00982668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07201"
                           xFract="0.00994267"
                           y3="3.52672"
                           yFract="0.48694626"
                           z3="3.57853"
                           zFract="0.49409985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21859"
                           xFract="0.99669535"
                           y3="5.48199"
                           yFract="0.75691706"
                           z3="5.41627"
                           zFract="0.74784288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80367"
                           xFract="0.24903887"
                           y3="3.74758"
                           yFract="0.51744116"
                           z3="5.6137"
                           zFract="0.77510271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90377"
                           xFract="0.26286002"
                           y3="5.51287"
                           yFract="0.76118077"
                           z3="3.53372"
                           zFract="0.48791278"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54325"
                           xFract="0.48922862"
                           y3="0.04329"
                           yFract="0.0059772"
                           z3="0.04256"
                           zFract="0.0058764"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56847"
                           xFract="0.49271083"
                           y3="1.76497"
                           yFract="0.24369543"
                           z3="1.90873"
                           zFract="0.26354486"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34639"
                           xFract="0.73819431"
                           y3="0.05446"
                           yFract="0.00751948"
                           z3="1.6775"
                           zFract="0.23161815"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44892"
                           xFract="0.75235098"
                           y3="1.85695"
                           yFract="0.25639542"
                           z3="7.23287"
                           zFract="0.99866704"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53631"
                           xFract="0.48827039"
                           y3="0.00107"
                           yFract="0.00014774"
                           z3="3.72586"
                           zFract="0.5144422"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6217"
                           xFract="0.50006048"
                           y3="1.85515"
                           yFract="0.25614689"
                           z3="5.39195"
                           zFract="0.74448493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36039"
                           xFract="0.74012734"
                           y3="7.20894"
                           yFract="0.99536294"
                           z3="5.48973"
                           zFract="0.75798575"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32798"
                           xFract="0.73565238"
                           y3="1.8629"
                           yFract="0.25721696"
                           z3="3.68999"
                           zFract="0.50948951"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61559"
                           xFract="0.49921685"
                           y3="3.64339"
                           yFract="0.50305529"
                           z3="7.23529"
                           zFract="0.99900118"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61706"
                           xFract="0.49941982"
                           y3="5.49852"
                           yFract="0.75919942"
                           z3="1.85589"
                           zFract="0.25624906"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49479"
                           xFract="0.7586844"
                           y3="3.65406"
                           yFract="0.50452853"
                           z3="1.87261"
                           zFract="0.25855765"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41323"
                           xFract="0.74742314"
                           y3="5.23356"
                           yFract="0.72261549"
                           z3="7.18234"
                           zFract="0.99169019"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5933"
                           xFract="0.49613919"
                           y3="3.6874"
                           yFract="0.5091319"
                           z3="3.58577"
                           zFract="0.4950995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57877"
                           xFract="0.49413298"
                           y3="5.37838"
                           yFract="0.74261128"
                           z3="5.4630"
                           zFract="0.75429505"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42642"
                           xFract="0.74924432"
                           y3="3.76245"
                           yFract="0.51949431"
                           z3="5.34543"
                           zFract="0.73806176"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33994"
                           xFract="0.73730374"
                           y3="5.55933"
                           yFract="0.76759566"
                           z3="3.53789"
                           zFract="0.48848854"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s2;s2;s3s9;s2s9s10;s3s9s10s11;s2s8s10s11;s5;s4s13;s3s7s10s11;;s8s11s17;s17s18;s6;s8s18;s4s8s15s20s21;s5s14;s6s18s21s22;s4s15s20s22;s3s11s12s16;s24s26;s14s23s25;s8s11s16s18s22s24s26s27;s7s15s16s23s25s28s29;s14s20s22s24s25s28s29s30;s5s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.207">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10132"
                           xFract="0.0139896"
                           y3="0.00304"
                           yFract="0.00041974"
                           z3="7.20084"
                           zFract="0.99424455"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14739"
                           xFract="0.02035064"
                           y3="1.82845"
                           yFract="0.25246033"
                           z3="1.73881"
                           zFract="0.24008343"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77814"
                           xFract="0.24551386"
                           y3="7.22215"
                           yFract="0.99718689"
                           z3="1.82796"
                           zFract="0.25239267"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89061"
                           xFract="0.26104297"
                           y3="1.79975"
                           yFract="0.24849762"
                           z3="7.19162"
                           zFract="0.99297151"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20484"
                           xFract="0.99479684"
                           y3="7.19441"
                           yFract="0.99335674"
                           z3="3.66067"
                           zFract="0.5054412"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21681"
                           xFract="0.99644958"
                           y3="1.74007"
                           yFract="0.2402574"
                           z3="5.4307"
                           zFract="0.74983528"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83936"
                           xFract="0.25396671"
                           y3="7.11391"
                           yFract="0.98224183"
                           z3="5.40387"
                           zFract="0.74613077"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78828"
                           xFract="0.24691392"
                           y3="1.72312"
                           yFract="0.23791706"
                           z3="3.6923"
                           zFract="0.50980846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04235"
                           xFract="0.00584741"
                           y3="3.51508"
                           yFract="0.48533909"
                           z3="0.0488"
                           zFract="0.00673798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03361"
                           xFract="0.00464065"
                           y3="5.36816"
                           yFract="0.74120017"
                           z3="1.7525"
                           zFract="0.24197365"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93274"
                           xFract="0.26686001"
                           y3="3.6142"
                           yFract="0.49902493"
                           z3="1.73906"
                           zFract="0.24011795"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84888"
                           xFract="0.25528117"
                           y3="5.41005"
                           yFract="0.74698406"
                           z3="0.06707"
                           zFract="0.00926058"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05626"
                           xFract="0.00776801"
                           y3="3.52388"
                           yFract="0.48655413"
                           z3="3.57886"
                           zFract="0.49414541"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20643"
                           xFract="0.99501638"
                           y3="5.48252"
                           yFract="0.75699024"
                           z3="5.41978"
                           zFract="0.74832752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80741"
                           xFract="0.24955527"
                           y3="3.74197"
                           yFract="0.51666657"
                           z3="5.60924"
                           zFract="0.77448691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89732"
                           xFract="0.26196945"
                           y3="5.51912"
                           yFract="0.76204373"
                           z3="3.53541"
                           zFract="0.48814612"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54312"
                           xFract="0.48921067"
                           y3="0.0410"
                           yFract="0.00566101"
                           z3="0.03598"
                           zFract="0.00496788"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57313"
                           xFract="0.49335425"
                           y3="1.7714"
                           yFract="0.24458324"
                           z3="1.9037"
                           zFract="0.26285035"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35123"
                           xFract="0.73886258"
                           y3="0.05554"
                           yFract="0.0076686"
                           z3="1.68391"
                           zFract="0.2325032"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45201"
                           xFract="0.75277762"
                           y3="1.8497"
                           yFract="0.25539439"
                           z3="0.00006"
                           zFract="0.00000828"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53688"
                           xFract="0.48834909"
                           y3="0.00273"
                           yFract="0.00037694"
                           z3="3.72062"
                           zFract="0.5137187"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61397"
                           xFract="0.49899317"
                           y3="1.84727"
                           yFract="0.25505887"
                           z3="5.39713"
                           zFract="0.74520015"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35836"
                           xFract="0.73984705"
                           y3="7.20933"
                           yFract="0.99541679"
                           z3="5.48819"
                           zFract="0.75777312"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32823"
                           xFract="0.7356869"
                           y3="1.86955"
                           yFract="0.25813515"
                           z3="3.6843"
                           zFract="0.50870387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60892"
                           xFract="0.4982959"
                           y3="3.64796"
                           yFract="0.50368628"
                           z3="7.23589"
                           zFract="0.99908402"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62167"
                           xFract="0.50005633"
                           y3="5.50425"
                           yFract="0.75999058"
                           z3="1.85391"
                           zFract="0.25597568"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49063"
                           xFract="0.75811002"
                           y3="3.65343"
                           yFract="0.50444155"
                           z3="1.87313"
                           zFract="0.25862945"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41253"
                           xFract="0.74732648"
                           y3="5.24024"
                           yFract="0.72353782"
                           z3="7.18499"
                           zFract="0.99205608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59783"
                           xFract="0.49676466"
                           y3="3.69464"
                           yFract="0.51013155"
                           z3="3.58366"
                           zFract="0.49480816"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57796"
                           xFract="0.49402115"
                           y3="5.37417"
                           yFract="0.74202999"
                           z3="5.45697"
                           zFract="0.75346247"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43213"
                           xFract="0.75003272"
                           y3="3.75574"
                           yFract="0.51856784"
                           z3="5.34721"
                           zFract="0.73830753"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34752"
                           xFract="0.73835033"
                           y3="5.56355"
                           yFract="0.76817833"
                           z3="3.53326"
                           zFract="0.48784926"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s2;s2;s3s9;s2s9s10;s3s9s10s11;s2s8s10s11;s5;s4;s3s7s10s11;;s8s11s17;s17s18;s17s18s19;s8s18;s4s8s15s21;s5s14;s6s18s21s22;s4s15s22;s3s11s12s16;s18s20s24s26;s14s23s25;s8s11s16s18s22s24s26s27;s7s15s16s23s25s28s29;s14s22s24s25s28s29s30;s5s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.208">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09984"
                           xFract="0.01378525"
                           y3="7.23932"
                           yFract="0.99955761"
                           z3="7.20046"
                           zFract="0.99419208"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14651"
                           xFract="0.02022914"
                           y3="1.83517"
                           yFract="0.25338818"
                           z3="1.74879"
                           zFract="0.2414614"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78234"
                           xFract="0.24609377"
                           y3="7.21795"
                           yFract="0.99660698"
                           z3="1.83986"
                           zFract="0.25403575"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88047"
                           xFract="0.25964291"
                           y3="1.79619"
                           yFract="0.24800608"
                           z3="7.18967"
                           zFract="0.99270227"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2137"
                           xFract="0.99602017"
                           y3="7.19065"
                           yFract="0.99283758"
                           z3="3.66418"
                           zFract="0.50592583"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21514"
                           xFract="0.996219"
                           y3="1.74337"
                           yFract="0.24071304"
                           z3="5.43233"
                           zFract="0.75006034"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84403"
                           xFract="0.25461151"
                           y3="7.12324"
                           yFract="0.98353005"
                           z3="5.40163"
                           zFract="0.74582148"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79099"
                           xFract="0.2472881"
                           y3="1.72233"
                           yFract="0.23780798"
                           z3="3.69201"
                           zFract="0.50976842"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03645"
                           xFract="0.00503278"
                           y3="3.51515"
                           yFract="0.48534875"
                           z3="0.04542"
                           zFract="0.00627129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0378"
                           xFract="0.00521917"
                           y3="5.35738"
                           yFract="0.73971174"
                           z3="1.75632"
                           zFract="0.24250109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93396"
                           xFract="0.26702846"
                           y3="3.61344"
                           yFract="0.49891999"
                           z3="1.73201"
                           zFract="0.23914453"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85485"
                           xFract="0.25610547"
                           y3="5.41118"
                           yFract="0.74714009"
                           z3="0.0631"
                           zFract="0.00871243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04154"
                           xFract="0.00573557"
                           y3="3.52189"
                           yFract="0.48627937"
                           z3="3.57961"
                           zFract="0.49424897"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19515"
                           xFract="0.99345891"
                           y3="5.48243"
                           yFract="0.75697782"
                           z3="5.42305"
                           zFract="0.74877902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8104"
                           xFract="0.24996811"
                           y3="3.7357"
                           yFract="0.51580085"
                           z3="5.60325"
                           zFract="0.77365985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88991"
                           xFract="0.26094632"
                           y3="5.52372"
                           yFract="0.76267887"
                           z3="3.53761"
                           zFract="0.48844988"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54354"
                           xFract="0.48926866"
                           y3="0.03848"
                           yFract="0.00531306"
                           z3="0.02928"
                           zFract="0.00404279"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57782"
                           xFract="0.49400181"
                           y3="1.77781"
                           yFract="0.24546829"
                           z3="1.89851"
                           zFract="0.26213375"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35681"
                           xFract="0.73963303"
                           y3="0.05632"
                           yFract="0.00777629"
                           z3="1.69052"
                           zFract="0.23341586"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45456"
                           xFract="0.75312971"
                           y3="1.84288"
                           yFract="0.25445273"
                           z3="0.00915"
                           zFract="0.00126337"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53853"
                           xFract="0.48857691"
                           y3="0.00465"
                           yFract="0.00064204"
                           z3="3.7150"
                           zFract="0.51294273"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6066"
                           xFract="0.49797557"
                           y3="1.84003"
                           yFract="0.25405922"
                           z3="5.40253"
                           zFract="0.74594575"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35662"
                           xFract="0.7396068"
                           y3="7.20983"
                           yFract="0.99548583"
                           z3="5.48686"
                           zFract="0.75758948"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32934"
                           xFract="0.73584016"
                           y3="1.87528"
                           yFract="0.25892631"
                           z3="3.67842"
                           zFract="0.507892"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60331"
                           xFract="0.49752131"
                           y3="3.65156"
                           yFract="0.50418335"
                           z3="7.23681"
                           zFract="0.99921105"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62636"
                           xFract="0.5007039"
                           y3="5.50942"
                           yFract="0.76070442"
                           z3="1.85113"
                           zFract="0.25559184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48617"
                           xFract="0.75749421"
                           y3="3.65233"
                           yFract="0.50428966"
                           z3="1.87344"
                           zFract="0.25867225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41224"
                           xFract="0.74728644"
                           y3="5.2481"
                           yFract="0.72462307"
                           z3="7.18834"
                           zFract="0.99251863"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60195"
                           xFract="0.49733353"
                           y3="3.70104"
                           yFract="0.51101522"
                           z3="3.5820"
                           zFract="0.49457896"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57764"
                           xFract="0.49397696"
                           y3="5.37078"
                           yFract="0.74156192"
                           z3="5.45112"
                           zFract="0.75265474"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43782"
                           xFract="0.75081836"
                           y3="3.74824"
                           yFract="0.51753229"
                           z3="5.34865"
                           zFract="0.73850635"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35546"
                           xFract="0.73944663"
                           y3="5.56707"
                           yFract="0.76866435"
                           z3="3.52935"
                           zFract="0.4873094"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s2;s2;s3s9;s2s9s10;s3s9s10s11;s2s8s10s11;s5;s4;s3s7s10s11;;s8s11s17;s17s18;s17s18s19;s8s18;s4s8s15s21;s5s14;s6s18s21s22;s4s15s22;s3s11s12s16;s18s20s24s26;s14s23s25;s8s11s16s18s22s24s26s27;s7s15s16s23s25s28s29;s6s14s22s24s25s28s29s30;s5s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.209">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09771"
                           xFract="0.01349115"
                           y3="7.23327"
                           yFract="0.99872227"
                           z3="7.20047"
                           zFract="0.99419346"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14483"
                           xFract="0.01999717"
                           y3="1.8409"
                           yFract="0.25417934"
                           z3="1.75893"
                           zFract="0.24286147"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78626"
                           xFract="0.24663501"
                           y3="7.21437"
                           yFract="0.99611268"
                           z3="1.85084"
                           zFract="0.25555179"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87057"
                           xFract="0.25827598"
                           y3="1.79277"
                           yFract="0.24753387"
                           z3="7.18783"
                           zFract="0.99244821"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22184"
                           xFract="0.99714409"
                           y3="7.18759"
                           yFract="0.99241508"
                           z3="3.66682"
                           zFract="0.50629035"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21361"
                           xFract="0.99600775"
                           y3="1.74694"
                           yFract="0.24120597"
                           z3="5.43382"
                           zFract="0.75026607"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8480"
                           xFract="0.25515967"
                           y3="7.13271"
                           yFract="0.98483761"
                           z3="5.40018"
                           zFract="0.74562128"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79345"
                           xFract="0.24762776"
                           y3="1.72241"
                           yFract="0.23781903"
                           z3="3.69162"
                           zFract="0.50971457"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03056"
                           xFract="0.00421952"
                           y3="3.51597"
                           yFract="0.48546197"
                           z3="0.04159"
                           zFract="0.00574247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04145"
                           xFract="0.00572314"
                           y3="5.34767"
                           yFract="0.73837104"
                           z3="1.76033"
                           zFract="0.24305477"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9344"
                           xFract="0.26708921"
                           y3="3.61266"
                           yFract="0.49881229"
                           z3="1.72621"
                           zFract="0.2383437"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86013"
                           xFract="0.2568345"
                           y3="5.41288"
                           yFract="0.74737481"
                           z3="0.05925"
                           zFract="0.00818085"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02787"
                           xFract="0.00384811"
                           y3="3.5207"
                           yFract="0.48611506"
                           z3="3.5808"
                           zFract="0.49441327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18479"
                           xFract="0.99202847"
                           y3="5.48175"
                           yFract="0.75688393"
                           z3="5.42609"
                           zFract="0.74919876"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81264"
                           xFract="0.25027739"
                           y3="3.72884"
                           yFract="0.51485366"
                           z3="5.59583"
                           zFract="0.77263534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88169"
                           xFract="0.25981136"
                           y3="5.52665"
                           yFract="0.76308342"
                           z3="3.54032"
                           zFract="0.48882406"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5445"
                           xFract="0.48940121"
                           y3="0.03577"
                           yFract="0.00493889"
                           z3="0.02255"
                           zFract="0.00311356"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5825"
                           xFract="0.494648"
                           y3="1.78414"
                           yFract="0.2463423"
                           z3="1.89314"
                           zFract="0.2613923"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36305"
                           xFract="0.74049461"
                           y3="0.05683"
                           yFract="0.00784671"
                           z3="1.6973"
                           zFract="0.234352"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45659"
                           xFract="0.75341"
                           y3="1.8365"
                           yFract="0.25357182"
                           z3="0.01762"
                           zFract="0.00243285"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54125"
                           xFract="0.48895247"
                           y3="0.00679"
                           yFract="0.00093752"
                           z3="3.70903"
                           zFract="0.51211843"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59966"
                           xFract="0.49701734"
                           y3="1.83344"
                           yFract="0.25314932"
                           z3="5.40808"
                           zFract="0.74671206"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35515"
                           xFract="0.73940383"
                           y3="7.21045"
                           yFract="0.99557143"
                           z3="5.48569"
                           zFract="0.75742794"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33121"
                           xFract="0.73609835"
                           y3="1.88007"
                           yFract="0.25958768"
                           z3="3.67242"
                           zFract="0.50706356"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59877"
                           xFract="0.49689445"
                           y3="3.65424"
                           yFract="0.50455338"
                           z3="7.23797"
                           zFract="0.99937121"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63109"
                           xFract="0.50135699"
                           y3="5.51405"
                           yFract="0.7613437"
                           z3="1.84762"
                           zFract="0.2551072"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48141"
                           xFract="0.75683698"
                           y3="3.65081"
                           yFract="0.50407979"
                           z3="1.87349"
                           zFract="0.25867916"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41231"
                           xFract="0.74729611"
                           y3="5.2570"
                           yFract="0.72585193"
                           z3="7.19233"
                           zFract="0.99306954"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60564"
                           xFract="0.49784302"
                           y3="3.70665"
                           yFract="0.51178981"
                           z3="3.58076"
                           zFract="0.49440775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5778"
                           xFract="0.49399905"
                           y3="5.36816"
                           yFract="0.74120017"
                           z3="5.44543"
                           zFract="0.7518691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44342"
                           xFract="0.75159157"
                           y3="3.74004"
                           yFract="0.51640008"
                           z3="5.34985"
                           zFract="0.73867204"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3637"
                           xFract="0.74058436"
                           y3="5.56989"
                           yFract="0.76905372"
                           z3="3.52616"
                           zFract="0.48686894"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s2;s2;s3s9;s2s9s10;s3s9s10s11;s2s8s10s11;s5;s4;s3s7s10s11;;s8s11s17;s17s18;s17s18s19;s8s18;s4s8s15s21;s5s14;s6s18s19s21s22;s4s15s22;s3s11s12s16;s18s20s24s26;s14s23s25;s8s11s16s18s22s24s26s27;s7s15s16s23s25s28s29;s6s14s22s24s25s28s29s30;s5s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.210">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09498"
                           xFract="0.01311421"
                           y3="7.2274"
                           yFract="0.99791178"
                           z3="7.20092"
                           zFract="0.99425559"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14239"
                           xFract="0.01966027"
                           y3="1.84568"
                           yFract="0.25483934"
                           z3="1.76917"
                           zFract="0.24427534"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78991"
                           xFract="0.24713898"
                           y3="7.21143"
                           yFract="0.99570675"
                           z3="1.86082"
                           zFract="0.25692977"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86092"
                           xFract="0.25694357"
                           y3="1.78948"
                           yFract="0.24707961"
                           z3="7.18617"
                           zFract="0.99221901"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22928"
                           xFract="0.99817136"
                           y3="7.18525"
                           yFract="0.99209198"
                           z3="3.66867"
                           zFract="0.50654578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2122"
                           xFract="0.99581306"
                           y3="1.75073"
                           yFract="0.24172926"
                           z3="5.43515"
                           zFract="0.75044971"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85125"
                           xFract="0.2556084"
                           y3="7.14225"
                           yFract="0.98615483"
                           z3="5.39948"
                           zFract="0.74552463"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79568"
                           xFract="0.24793566"
                           y3="1.72339"
                           yFract="0.23795434"
                           z3="3.69112"
                           zFract="0.50964553"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02472"
                           xFract="0.00341317"
                           y3="3.51749"
                           yFract="0.48567185"
                           z3="0.03735"
                           zFract="0.00515704"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04459"
                           xFract="0.00615669"
                           y3="5.33899"
                           yFract="0.73717257"
                           z3="1.76447"
                           zFract="0.24362639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93409"
                           xFract="0.26704641"
                           y3="3.61188"
                           yFract="0.4987046"
                           z3="1.72164"
                           zFract="0.23771271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86468"
                           xFract="0.25746273"
                           y3="5.4151"
                           yFract="0.74768133"
                           z3="0.05548"
                           zFract="0.00766031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01528"
                           xFract="0.00210976"
                           y3="3.52031"
                           yFract="0.48606121"
                           z3="3.58241"
                           zFract="0.49463557"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1754"
                           xFract="0.99073196"
                           y3="5.48051"
                           yFract="0.75671272"
                           z3="5.42891"
                           zFract="0.74958813"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81413"
                           xFract="0.25048312"
                           y3="3.72146"
                           yFract="0.51383468"
                           z3="5.5871"
                           zFract="0.77142996"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87278"
                           xFract="0.25858112"
                           y3="5.52795"
                           yFract="0.76326292"
                           z3="3.54354"
                           zFract="0.48926866"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54597"
                           xFract="0.48960418"
                           y3="0.03292"
                           yFract="0.00454538"
                           z3="0.01587"
                           zFract="0.00219123"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58715"
                           xFract="0.49529004"
                           y3="1.79036"
                           yFract="0.24720111"
                           z3="1.8876"
                           zFract="0.26062737"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3699"
                           xFract="0.74144041"
                           y3="0.0571"
                           yFract="0.00788399"
                           z3="1.70424"
                           zFract="0.23531023"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45811"
                           xFract="0.75361987"
                           y3="1.83053"
                           yFract="0.25274752"
                           z3="0.02546"
                           zFract="0.00351535"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54499"
                           xFract="0.48946886"
                           y3="0.00913"
                           yFract="0.00126061"
                           z3="3.70274"
                           zFract="0.51124995"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5932"
                           xFract="0.49612538"
                           y3="1.8275"
                           yFract="0.25232916"
                           z3="5.41375"
                           zFract="0.74749493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35393"
                           xFract="0.73923538"
                           y3="7.21123"
                           yFract="0.99567913"
                           z3="5.48466"
                           zFract="0.75728572"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33375"
                           xFract="0.73644906"
                           y3="1.88391"
                           yFract="0.26011788"
                           z3="3.66636"
                           zFract="0.50622683"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59532"
                           xFract="0.4964181"
                           y3="3.65602"
                           yFract="0.50479916"
                           z3="7.23931"
                           zFract="0.99955623"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63581"
                           xFract="0.50200869"
                           y3="5.51812"
                           yFract="0.76190566"
                           z3="1.84348"
                           zFract="0.25453557"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47638"
                           xFract="0.75614247"
                           y3="3.64893"
                           yFract="0.50382022"
                           z3="1.87324"
                           zFract="0.25864464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41267"
                           xFract="0.74734581"
                           y3="5.26682"
                           yFract="0.72720781"
                           z3="7.19688"
                           zFract="0.99369778"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60891"
                           xFract="0.49829452"
                           y3="3.7115"
                           yFract="0.51245947"
                           z3="3.57992"
                           zFract="0.49429177"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57845"
                           xFract="0.4940888"
                           y3="5.36628"
                           yFract="0.74094059"
                           z3="5.4399"
                           zFract="0.75110555"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44883"
                           xFract="0.75233855"
                           y3="3.7312"
                           yFract="0.51517951"
                           z3="5.35091"
                           zFract="0.7388184"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37221"
                           xFract="0.74175936"
                           y3="5.57204"
                           yFract="0.76935057"
                           z3="3.52367"
                           zFract="0.48652514"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s2;s2;s3s9;s2s9s10;s3s9s10s11;s2s8s10s11;s5;s4;s3s7s10s11;;s8s11s17;s17s18;s17s18s19;s8s18;s4s8s15s21;s5s14;s6s18s19s21s22;s4s15s22;s3s11s12s16;s18s20s24s26;s14s23s25;s11s16s18s22s24s26s27;s7s15s16s23s25s28s29;s6s14s22s24s25s28s29s30;s5s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.211">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09172"
                           xFract="0.01266409"
                           y3="7.22172"
                           yFract="0.99712752"
                           z3="7.20179"
                           zFract="0.99437572"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13927"
                           xFract="0.01922948"
                           y3="1.84951"
                           yFract="0.25536816"
                           z3="1.77944"
                           zFract="0.24569335"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79327"
                           xFract="0.24760291"
                           y3="7.20916"
                           yFract="0.99539332"
                           z3="1.86975"
                           zFract="0.25816276"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85149"
                           xFract="0.25564154"
                           y3="1.78629"
                           yFract="0.24663916"
                           z3="7.18473"
                           zFract="0.99202019"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23603"
                           xFract="0.99910335"
                           y3="7.18361"
                           yFract="0.99186554"
                           z3="3.66979"
                           zFract="0.50670043"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21089"
                           xFract="0.99563219"
                           y3="1.75469"
                           yFract="0.24227604"
                           z3="5.43632"
                           zFract="0.75061125"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85382"
                           xFract="0.25596325"
                           y3="7.15179"
                           yFract="0.98747205"
                           z3="5.39949"
                           zFract="0.74552601"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7977"
                           xFract="0.24821457"
                           y3="1.72527"
                           yFract="0.23821392"
                           z3="3.6905"
                           zFract="0.50955993"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01893"
                           xFract="0.00261373"
                           y3="3.51968"
                           yFract="0.48597423"
                           z3="0.03273"
                           zFract="0.00451914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04725"
                           xFract="0.00652397"
                           y3="5.33132"
                           yFract="0.73611354"
                           z3="1.76871"
                           zFract="0.24421182"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93306"
                           xFract="0.26690419"
                           y3="3.61112"
                           yFract="0.49859966"
                           z3="1.71827"
                           zFract="0.2372474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86852"
                           xFract="0.25799293"
                           y3="5.4178"
                           yFract="0.74805413"
                           z3="0.05176"
                           zFract="0.00714668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00376"
                           xFract="0.00051916"
                           y3="3.52071"
                           yFract="0.48611644"
                           z3="3.58444"
                           zFract="0.49491586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16698"
                           xFract="0.98956938"
                           y3="5.47875"
                           yFract="0.75646971"
                           z3="5.43152"
                           zFract="0.7499485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8149"
                           xFract="0.25058944"
                           y3="3.71365"
                           yFract="0.51275633"
                           z3="5.57716"
                           zFract="0.77005751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86329"
                           xFract="0.25727081"
                           y3="5.52765"
                           yFract="0.7632215"
                           z3="3.54725"
                           zFract="0.48978091"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54793"
                           xFract="0.4898748"
                           y3="0.02994"
                           yFract="0.00413392"
                           z3="0.0093"
                           zFract="0.00128408"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59175"
                           xFract="0.49592518"
                           y3="1.79644"
                           yFract="0.2480406"
                           z3="1.88187"
                           zFract="0.25983621"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37732"
                           xFract="0.74246492"
                           y3="0.05716"
                           yFract="0.00789228"
                           z3="1.71131"
                           zFract="0.23628641"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45915"
                           xFract="0.75376347"
                           y3="1.82496"
                           yFract="0.25197845"
                           z3="0.03268"
                           zFract="0.00451224"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54971"
                           xFract="0.49012057"
                           y3="0.01161"
                           yFract="0.00160303"
                           z3="3.69617"
                           zFract="0.5103428"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58727"
                           xFract="0.49530661"
                           y3="1.82222"
                           yFract="0.25160013"
                           z3="5.41949"
                           zFract="0.74828748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35296"
                           xFract="0.73910145"
                           y3="7.21217"
                           yFract="0.99580892"
                           z3="5.48372"
                           zFract="0.75715593"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33687"
                           xFract="0.73687985"
                           y3="1.8868"
                           yFract="0.26051691"
                           z3="3.66029"
                           zFract="0.50538873"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59295"
                           xFract="0.49609087"
                           y3="3.65694"
                           yFract="0.50492618"
                           z3="7.24078"
                           zFract="0.9997592"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64048"
                           xFract="0.50265349"
                           y3="5.52166"
                           yFract="0.76239444"
                           z3="1.8388"
                           zFract="0.25388939"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47107"
                           xFract="0.7554093"
                           y3="3.64674"
                           yFract="0.50351783"
                           z3="1.87265"
                           zFract="0.25856317"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41328"
                           xFract="0.74743004"
                           y3="5.27747"
                           yFract="0.72867829"
                           z3="7.20191"
                           zFract="0.99439229"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61176"
                           xFract="0.49868803"
                           y3="3.71562"
                           yFract="0.51302833"
                           z3="3.57945"
                           zFract="0.49422687"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57957"
                           xFract="0.49424344"
                           y3="5.3651"
                           yFract="0.74077766"
                           z3="5.43453"
                           zFract="0.7503641"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45399"
                           xFract="0.75305101"
                           y3="3.72183"
                           yFract="0.51388577"
                           z3="5.3519"
                           zFract="0.73895509"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38093"
                           xFract="0.74296336"
                           y3="5.57351"
                           yFract="0.76955354"
                           z3="3.52186"
                           zFract="0.48627523"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s2;s2;s3s9;s2s9s10;s3s9s10s11;s2s8s10s11;s5;s4;s3s7s10s11;;s8s11s17;s17s18;s17s18s19;s8s18;s4s8s15s21;s5s14;s6s18s19s21s22;s4s15s22;s3s11s12s16;s18s20s24s26;s14s23s25;s11s15s16s18s22s24s26s27;s7s15s16s23s25s28s29;s6s14s22s24s25s28s29s30;s5s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.212">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08796"
                           xFract="0.01214494"
                           y3="7.21624"
                           yFract="0.99637088"
                           z3="7.2031"
                           zFract="0.99455659"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13551"
                           xFract="0.01871033"
                           y3="1.85244"
                           yFract="0.25577271"
                           z3="1.78968"
                           zFract="0.24710722"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79634"
                           xFract="0.24802679"
                           y3="7.20756"
                           yFract="0.9951724"
                           z3="1.87759"
                           zFract="0.25924526"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84228"
                           xFract="0.25436989"
                           y3="1.78319"
                           yFract="0.24621113"
                           z3="7.18355"
                           zFract="0.99185726"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2421"
                           xFract="0.99994146"
                           y3="7.18268"
                           yFract="0.99173713"
                           z3="3.67024"
                           zFract="0.50676256"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20967"
                           xFract="0.99546374"
                           y3="1.75877"
                           yFract="0.24283937"
                           z3="5.43734"
                           zFract="0.75075209"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85571"
                           xFract="0.25622421"
                           y3="7.16127"
                           yFract="0.98878098"
                           z3="5.40016"
                           zFract="0.74561852"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79951"
                           xFract="0.24846449"
                           y3="1.72805"
                           yFract="0.23859776"
                           z3="3.68975"
                           zFract="0.50945637"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01323"
                           xFract="0.00182671"
                           y3="3.5225"
                           yFract="0.48636359"
                           z3="0.02779"
                           zFract="0.00383706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0495"
                           xFract="0.00683463"
                           y3="5.32459"
                           yFract="0.73518431"
                           z3="1.7730"
                           zFract="0.24480416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93134"
                           xFract="0.2666667"
                           y3="3.61039"
                           yFract="0.49849887"
                           z3="1.71606"
                           zFract="0.23694226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87164"
                           xFract="0.25842372"
                           y3="5.42092"
                           yFract="0.74848492"
                           z3="0.04807"
                           zFract="0.00663719"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23584"
                           xFract="0.99907712"
                           y3="3.52186"
                           yFract="0.48627523"
                           z3="3.58688"
                           zFract="0.49525276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15955"
                           xFract="0.9885435"
                           y3="5.47651"
                           yFract="0.75616042"
                           z3="5.43393"
                           zFract="0.75028126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81497"
                           xFract="0.2505991"
                           y3="3.70548"
                           yFract="0.51162827"
                           z3="5.56612"
                           zFract="0.76853318"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85336"
                           xFract="0.25589974"
                           y3="5.52579"
                           yFract="0.76296468"
                           z3="3.55146"
                           zFract="0.4903622"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55036"
                           xFract="0.49021032"
                           y3="0.02689"
                           yFract="0.00371279"
                           z3="0.00292"
                           zFract="0.00040317"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59626"
                           xFract="0.49654789"
                           y3="1.80235"
                           yFract="0.24885661"
                           z3="1.87595"
                           zFract="0.25901882"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38525"
                           xFract="0.74355984"
                           y3="0.05702"
                           yFract="0.00787295"
                           z3="1.7185"
                           zFract="0.23727916"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45975"
                           xFract="0.75384631"
                           y3="1.81977"
                           yFract="0.25126185"
                           z3="0.03931"
                           zFract="0.00542767"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55532"
                           xFract="0.49089516"
                           y3="0.01421"
                           yFract="0.00196202"
                           z3="3.68936"
                           zFract="0.50940252"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58191"
                           xFract="0.49456654"
                           y3="1.8176"
                           yFract="0.25096223"
                           z3="5.42524"
                           zFract="0.7490814"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35224"
                           xFract="0.73900204"
                           y3="7.2133"
                           yFract="0.99596494"
                           z3="5.48285"
                           zFract="0.75703581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34048"
                           xFract="0.7373783"
                           y3="1.88874"
                           yFract="0.26078478"
                           z3="3.65427"
                           zFract="0.50455753"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59163"
                           xFract="0.49590861"
                           y3="3.65707"
                           yFract="0.50494413"
                           z3="7.24231"
                           zFract="0.99997045"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64507"
                           xFract="0.50328725"
                           y3="5.52467"
                           yFract="0.76281004"
                           z3="1.83366"
                           zFract="0.25317969"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4655"
                           xFract="0.75464023"
                           y3="3.6443"
                           yFract="0.50318094"
                           z3="1.87169"
                           zFract="0.25843062"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41409"
                           xFract="0.74754188"
                           y3="5.28884"
                           yFract="0.73024818"
                           z3="7.20737"
                           zFract="0.99514617"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6142"
                           xFract="0.49902493"
                           y3="3.71904"
                           yFract="0.51350054"
                           z3="3.57931"
                           zFract="0.49420754"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58115"
                           xFract="0.4944616"
                           y3="5.36458"
                           yFract="0.74070586"
                           z3="5.42929"
                           zFract="0.74964059"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45883"
                           xFract="0.75371928"
                           y3="3.71198"
                           yFract="0.51252574"
                           z3="5.35293"
                           zFract="0.73909731"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38982"
                           xFract="0.74419084"
                           y3="5.57431"
                           yFract="0.769664"
                           z3="3.52071"
                           zFract="0.48611644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s2;s2;s3s9;s2s9s10;s3s9s10s11;s6;s5;s4;s3s7s10s11;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s15s21;s5s14;s6s13s18s19s21s22;s4s15s22;s3s11s12s16;s13s18s20s24s26;s14s23s25;s11s15s16s18s22s24s26s27;s7s15s16s23s25s28s29;s6s13s14s22s24s25s28s29s30;s5s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.213">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08376"
                           xFract="0.01156503"
                           y3="7.21096"
                           yFract="0.99564185"
                           z3="7.20485"
                           zFract="0.99479822"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13118"
                           xFract="0.01811247"
                           y3="1.8545"
                           yFract="0.25605714"
                           z3="1.79984"
                           zFract="0.24851005"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79914"
                           xFract="0.2484134"
                           y3="7.20662"
                           yFract="0.99504261"
                           z3="1.88432"
                           zFract="0.26017449"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83328"
                           xFract="0.25312722"
                           y3="1.7802"
                           yFract="0.24579829"
                           z3="7.18268"
                           zFract="0.99173713"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00497"
                           xFract="0.00068622"
                           y3="7.18246"
                           yFract="0.99170676"
                           z3="3.67009"
                           zFract="0.50674185"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20852"
                           xFract="0.99530495"
                           y3="1.76293"
                           yFract="0.24341376"
                           z3="5.4382"
                           zFract="0.75087083"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85695"
                           xFract="0.25639542"
                           y3="7.17061"
                           yFract="0.99007059"
                           z3="5.40143"
                           zFract="0.74579387"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80115"
                           xFract="0.24869093"
                           y3="1.7317"
                           yFract="0.23910173"
                           z3="3.68885"
                           zFract="0.50933211"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00763"
                           xFract="0.0010535"
                           y3="3.52589"
                           yFract="0.48683166"
                           z3="0.02256"
                           zFract="0.00311494"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05135"
                           xFract="0.00709007"
                           y3="5.31879"
                           yFract="0.73438348"
                           z3="1.77731"
                           zFract="0.24539926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92895"
                           xFract="0.26633671"
                           y3="3.6097"
                           yFract="0.4984036"
                           z3="1.71496"
                           zFract="0.23679038"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87405"
                           xFract="0.25875648"
                           y3="5.42439"
                           yFract="0.74896404"
                           z3="0.04436"
                           zFract="0.00612494"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22646"
                           xFract="0.99778199"
                           y3="3.52377"
                           yFract="0.48653895"
                           z3="3.58972"
                           zFract="0.49564489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15311"
                           xFract="0.9876543"
                           y3="5.47383"
                           yFract="0.75579038"
                           z3="5.43612"
                           zFract="0.75058364"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81439"
                           xFract="0.25051902"
                           y3="3.6970"
                           yFract="0.5104574"
                           z3="5.55407"
                           zFract="0.7668694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8431"
                           xFract="0.25448311"
                           y3="5.52244"
                           yFract="0.76250213"
                           z3="3.55615"
                           zFract="0.49100976"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55325"
                           xFract="0.49060935"
                           y3="0.02379"
                           yFract="0.00328477"
                           z3="7.23931"
                           zFract="0.99955623"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60068"
                           xFract="0.49715817"
                           y3="1.80807"
                           yFract="0.24964639"
                           z3="1.86984"
                           zFract="0.25817519"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39366"
                           xFract="0.74472104"
                           y3="0.05671"
                           yFract="0.00783014"
                           z3="1.7258"
                           zFract="0.23828709"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45992"
                           xFract="0.75386978"
                           y3="1.81494"
                           yFract="0.25059496"
                           z3="0.04534"
                           zFract="0.00626025"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56176"
                           xFract="0.49178436"
                           y3="0.01686"
                           yFract="0.00232792"
                           z3="3.68233"
                           zFract="0.50843187"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57717"
                           xFract="0.49391207"
                           y3="1.81362"
                           yFract="0.2504127"
                           z3="5.43096"
                           zFract="0.74987118"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35177"
                           xFract="0.73893714"
                           y3="7.21462"
                           yFract="0.9961472"
                           z3="5.48201"
                           zFract="0.75691983"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34451"
                           xFract="0.73793473"
                           y3="1.88974"
                           yFract="0.26092285"
                           z3="3.64831"
                           zFract="0.50373461"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59133"
                           xFract="0.49586719"
                           y3="3.65644"
                           yFract="0.50485715"
                           z3="0.00131"
                           zFract="0.00018088"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64954"
                           xFract="0.50390444"
                           y3="5.52716"
                           yFract="0.76315384"
                           z3="1.82816"
                           zFract="0.25242029"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45969"
                           xFract="0.75383803"
                           y3="3.64166"
                           yFract="0.50281642"
                           z3="1.87034"
                           zFract="0.25824423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41507"
                           xFract="0.74767719"
                           y3="5.30083"
                           yFract="0.73190368"
                           z3="7.21319"
                           zFract="0.99594975"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61624"
                           xFract="0.4993066"
                           y3="3.7218"
                           yFract="0.51388162"
                           z3="3.57949"
                           zFract="0.4942324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58317"
                           xFract="0.49474051"
                           y3="5.36466"
                           yFract="0.74071691"
                           z3="5.42421"
                           zFract="0.74893918"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46328"
                           xFract="0.75433371"
                           y3="3.70174"
                           yFract="0.51111187"
                           z3="5.35407"
                           zFract="0.73925471"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39885"
                           xFract="0.74543764"
                           y3="5.57445"
                           yFract="0.76968333"
                           z3="3.5202"
                           zFract="0.48604602"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1s5;s2;s2;s3s5s9;s2s9s10;s3s9s10s11;s6;s13;s4;s3s5s7s10s11;s4;s8s11;s18;s18s19;s8s18s19;s4s8s15s17s21;s14;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s13s18s20s24s25s26;s14s23;s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s6s13s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.214">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07915"
                           xFract="0.01092851"
                           y3="7.20588"
                           yFract="0.99494044"
                           z3="7.20703"
                           zFract="0.99509922"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12629"
                           xFract="0.01743729"
                           y3="1.85573"
                           yFract="0.25622697"
                           z3="1.80987"
                           zFract="0.24989493"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80167"
                           xFract="0.24876272"
                           y3="7.20633"
                           yFract="0.99500257"
                           z3="1.88996"
                           zFract="0.26095323"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82448"
                           xFract="0.25191218"
                           y3="1.77729"
                           yFract="0.24539649"
                           z3="7.18215"
                           zFract="0.99166396"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0097"
                           xFract="0.00133931"
                           y3="7.18293"
                           yFract="0.99177165"
                           z3="3.6694"
                           zFract="0.50664658"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20742"
                           xFract="0.99515307"
                           y3="1.76712"
                           yFract="0.24399229"
                           z3="5.43892"
                           zFract="0.75097024"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85756"
                           xFract="0.25647965"
                           y3="7.17977"
                           yFract="0.99133534"
                           z3="5.40322"
                           zFract="0.74604102"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80264"
                           xFract="0.24889666"
                           y3="1.73622"
                           yFract="0.23972582"
                           z3="3.6878"
                           zFract="0.50918713"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00215"
                           xFract="0.00029686"
                           y3="3.52983"
                           yFract="0.48737567"
                           z3="0.01709"
                           zFract="0.00235967"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05283"
                           xFract="0.00729442"
                           y3="5.31386"
                           yFract="0.73370278"
                           z3="1.78161"
                           zFract="0.24599297"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92592"
                           xFract="0.26591835"
                           y3="3.60907"
                           yFract="0.49831661"
                           z3="1.71491"
                           zFract="0.23678347"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87577"
                           xFract="0.25899396"
                           y3="5.42814"
                           yFract="0.74948181"
                           z3="0.04061"
                           zFract="0.00560716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21814"
                           xFract="0.99663322"
                           y3="3.52643"
                           yFract="0.48690622"
                           z3="3.59293"
                           zFract="0.4960881"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14765"
                           xFract="0.98690042"
                           y3="5.47074"
                           yFract="0.75536374"
                           z3="5.43812"
                           zFract="0.75085978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81321"
                           xFract="0.25035609"
                           y3="3.6883"
                           yFract="0.50925617"
                           z3="5.54113"
                           zFract="0.76508273"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83261"
                           xFract="0.25303472"
                           y3="5.51768"
                           yFract="0.7618449"
                           z3="3.56132"
                           zFract="0.4917236"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55658"
                           xFract="0.49106914"
                           y3="0.02067"
                           yFract="0.00285398"
                           z3="7.23346"
                           zFract="0.9987485"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60497"
                           xFract="0.49775051"
                           y3="1.81357"
                           yFract="0.2504058"
                           z3="1.86354"
                           zFract="0.25730533"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40251"
                           xFract="0.74594299"
                           y3="0.05625"
                           yFract="0.00776663"
                           z3="1.73319"
                           zFract="0.23930746"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45972"
                           xFract="0.75384217"
                           y3="1.81045"
                           yFract="0.24997501"
                           z3="0.05077"
                           zFract="0.00700999"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56895"
                           xFract="0.4927771"
                           y3="0.01956"
                           yFract="0.00270072"
                           z3="3.67513"
                           zFract="0.50743774"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57306"
                           xFract="0.49334459"
                           y3="1.81028"
                           yFract="0.24995154"
                           z3="5.43663"
                           zFract="0.75065405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35155"
                           xFract="0.73890677"
                           y3="7.21616"
                           yFract="0.99635983"
                           z3="5.48117"
                           zFract="0.75680384"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3489"
                           xFract="0.73854087"
                           y3="1.88981"
                           yFract="0.26093251"
                           z3="3.64245"
                           zFract="0.5029255"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5920"
                           xFract="0.4959597"
                           y3="3.65513"
                           yFract="0.50467627"
                           z3="0.00279"
                           zFract="0.00038522"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65387"
                           xFract="0.5045023"
                           y3="5.52914"
                           yFract="0.76342723"
                           z3="1.82238"
                           zFract="0.25162222"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45366"
                           xFract="0.75300544"
                           y3="3.63886"
                           yFract="0.50242982"
                           z3="1.86857"
                           zFract="0.25799984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41617"
                           xFract="0.74782907"
                           y3="5.31338"
                           yFract="0.73363651"
                           z3="7.21932"
                           zFract="0.99679614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61789"
                           xFract="0.49953442"
                           y3="3.72394"
                           yFract="0.5141771"
                           z3="3.57995"
                           zFract="0.49429591"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58561"
                           xFract="0.49507741"
                           y3="5.36531"
                           yFract="0.74080666"
                           z3="5.41928"
                           zFract="0.74825848"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4673"
                           xFract="0.75488877"
                           y3="3.69117"
                           yFract="0.50965244"
                           z3="5.35539"
                           zFract="0.73943697"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40796"
                           xFract="0.74669549"
                           y3="5.57392"
                           yFract="0.76961015"
                           z3="3.52031"
                           zFract="0.48606121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1s5;s2;s2;s3s5s9;s2s9s10;s3s9s10s11;s6;s13;s4;s3s5s7s10s11;s4;s8s11;s18;s18s19;s8s18s19;s4s8s15s17s21;s14;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s13s18s20s24s25s26;s14s23;s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s6s13s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.215">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07415"
                           xFract="0.01023814"
                           y3="7.20102"
                           yFract="0.9942694"
                           z3="7.20964"
                           zFract="0.99545959"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1209"
                           xFract="0.01669308"
                           y3="1.85618"
                           yFract="0.25628911"
                           z3="1.81971"
                           zFract="0.25125357"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80395"
                           xFract="0.24907753"
                           y3="7.20666"
                           yFract="0.99504814"
                           z3="1.8945"
                           zFract="0.26158008"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81586"
                           xFract="0.25072199"
                           y3="1.7745"
                           yFract="0.24501127"
                           z3="7.1820"
                           zFract="0.99164324"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01379"
                           xFract="0.00190403"
                           y3="7.18409"
                           yFract="0.99193182"
                           z3="3.66824"
                           zFract="0.50648641"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20637"
                           xFract="0.99500809"
                           y3="1.77128"
                           yFract="0.24456667"
                           z3="5.43949"
                           zFract="0.75104894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85758"
                           xFract="0.25648241"
                           y3="7.18871"
                           yFract="0.99256972"
                           z3="5.40546"
                           zFract="0.74635031"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80402"
                           xFract="0.2490872"
                           y3="1.74156"
                           yFract="0.24046313"
                           z3="3.6866"
                           zFract="0.50902144"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23933"
                           xFract="0.99955899"
                           y3="3.53427"
                           yFract="0.48798872"
                           z3="0.01144"
                           zFract="0.00157956"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05397"
                           xFract="0.00745182"
                           y3="5.30978"
                           yFract="0.73313944"
                           z3="1.78585"
                           zFract="0.2465784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92227"
                           xFract="0.26541438"
                           y3="3.6085"
                           yFract="0.49823791"
                           z3="1.71586"
                           zFract="0.23691464"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8768"
                           xFract="0.25913618"
                           y3="5.4321"
                           yFract="0.75002858"
                           z3="0.03679"
                           zFract="0.00507972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21085"
                           xFract="0.99562666"
                           y3="3.52982"
                           yFract="0.48737429"
                           z3="3.5965"
                           zFract="0.49658103"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14317"
                           xFract="0.98628185"
                           y3="5.46728"
                           yFract="0.754886"
                           z3="5.43992"
                           zFract="0.75110832"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81148"
                           xFract="0.25011722"
                           y3="3.67943"
                           yFract="0.50803145"
                           z3="5.52741"
                           zFract="0.76318836"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82201"
                           xFract="0.25157114"
                           y3="5.51159"
                           yFract="0.76100404"
                           z3="3.56695"
                           zFract="0.49250096"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56032"
                           xFract="0.49158553"
                           y3="0.01755"
                           yFract="0.00242319"
                           z3="7.22794"
                           zFract="0.99798634"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60912"
                           xFract="0.49832351"
                           y3="1.81883"
                           yFract="0.25113206"
                           z3="1.85705"
                           zFract="0.25640923"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41176"
                           xFract="0.74722017"
                           y3="0.05566"
                           yFract="0.00768517"
                           z3="1.74066"
                           zFract="0.24033887"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45916"
                           xFract="0.75376485"
                           y3="1.8063"
                           yFract="0.249402"
                           z3="0.05563"
                           zFract="0.00768102"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57679"
                           xFract="0.4938596"
                           y3="0.02225"
                           yFract="0.00307213"
                           z3="3.66779"
                           zFract="0.50642428"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56963"
                           xFract="0.49287099"
                           y3="1.80758"
                           yFract="0.24957874"
                           z3="5.4422"
                           zFract="0.75142312"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35158"
                           xFract="0.73891091"
                           y3="7.21792"
                           yFract="0.99660284"
                           z3="5.48029"
                           zFract="0.75668234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35359"
                           xFract="0.73918844"
                           y3="1.88894"
                           yFract="0.26081239"
                           z3="3.63673"
                           zFract="0.50213572"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59356"
                           xFract="0.49617509"
                           y3="3.65319"
                           yFract="0.50440841"
                           z3="0.00415"
                           zFract="0.000573"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65801"
                           xFract="0.50507392"
                           y3="5.53062"
                           yFract="0.76363157"
                           z3="1.81639"
                           zFract="0.25079516"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44746"
                           xFract="0.75214939"
                           y3="3.63594"
                           yFract="0.50202664"
                           z3="1.86637"
                           zFract="0.25769607"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41737"
                           xFract="0.74799476"
                           y3="5.32638"
                           yFract="0.73543146"
                           z3="7.22568"
                           zFract="0.99767429"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61918"
                           xFract="0.49971253"
                           y3="3.72546"
                           yFract="0.51438697"
                           z3="3.58068"
                           zFract="0.4943967"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58844"
                           xFract="0.49546815"
                           y3="5.36648"
                           yFract="0.7409682"
                           z3="5.4145"
                           zFract="0.74759849"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47081"
                           xFract="0.7553734"
                           y3="3.68033"
                           yFract="0.50815572"
                           z3="5.35696"
                           zFract="0.73965375"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41711"
                           xFract="0.74795886"
                           y3="5.57271"
                           yFract="0.76944308"
                           z3="3.52101"
                           zFract="0.48615786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1s5;s2;;s3s5;s2s10;s3s10s11;s6;s13;s4s8;s3s5s7s10s11s15;s4;s8s11;s18;s9s18s19;s8s18s19;s4s8s15s17s21;s14;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s9s13s18s20s24s25s26;s14s23;s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s6s13s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.216">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0688"
                           xFract="0.00949945"
                           y3="7.19637"
                           yFract="0.99362736"
                           z3="7.21266"
                           zFract="0.99587658"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11503"
                           xFract="0.01588258"
                           y3="1.85591"
                           yFract="0.25625183"
                           z3="1.8293"
                           zFract="0.25257769"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8060"
                           xFract="0.24936058"
                           y3="7.20758"
                           yFract="0.99517516"
                           z3="1.89798"
                           zFract="0.26206057"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80742"
                           xFract="0.24955665"
                           y3="1.77182"
                           yFract="0.24464123"
                           z3="7.18228"
                           zFract="0.99168191"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01726"
                           xFract="0.00238315"
                           y3="7.18594"
                           yFract="0.99218725"
                           z3="3.66665"
                           zFract="0.50626688"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20536"
                           xFract="0.99486864"
                           y3="1.77538"
                           yFract="0.24513277"
                           z3="5.43991"
                           zFract="0.75110693"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85702"
                           xFract="0.25640509"
                           y3="7.19739"
                           yFract="0.99376819"
                           z3="5.40807"
                           zFract="0.74671068"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80531"
                           xFract="0.24926531"
                           y3="1.7477"
                           yFract="0.2413109"
                           z3="3.68523"
                           zFract="0.50883228"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23415"
                           xFract="0.99884377"
                           y3="3.53918"
                           yFract="0.48866666"
                           z3="0.00566"
                           zFract="0.0007815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05478"
                           xFract="0.00756366"
                           y3="5.30651"
                           yFract="0.73268794"
                           z3="1.7900"
                           zFract="0.24715141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91805"
                           xFract="0.26483171"
                           y3="3.60801"
                           yFract="0.49817025"
                           z3="1.71773"
                           zFract="0.23717284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87719"
                           xFract="0.25919003"
                           y3="5.43619"
                           yFract="0.7505933"
                           z3="0.03288"
                           zFract="0.00453985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20459"
                           xFract="0.99476232"
                           y3="3.53393"
                           yFract="0.48794177"
                           z3="3.60039"
                           zFract="0.49711813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13965"
                           xFract="0.98579584"
                           y3="5.46348"
                           yFract="0.75436132"
                           z3="5.44154"
                           zFract="0.75133199"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80926"
                           xFract="0.2498107"
                           y3="3.67045"
                           yFract="0.50679155"
                           z3="5.51301"
                           zFract="0.7612001"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81138"
                           xFract="0.25010342"
                           y3="5.50428"
                           yFract="0.75999472"
                           z3="3.57302"
                           zFract="0.49333906"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56446"
                           xFract="0.49215715"
                           y3="0.01445"
                           yFract="0.00199516"
                           z3="7.2228"
                           zFract="0.99727664"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61309"
                           xFract="0.49887166"
                           y3="1.82382"
                           yFract="0.25182105"
                           z3="1.8504"
                           zFract="0.25549104"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42137"
                           xFract="0.74854705"
                           y3="0.05494"
                           yFract="0.00758575"
                           z3="1.74821"
                           zFract="0.24138132"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45828"
                           xFract="0.75364334"
                           y3="1.80245"
                           yFract="0.24887042"
                           z3="0.0599"
                           zFract="0.0082706"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5852"
                           xFract="0.4950208"
                           y3="0.02491"
                           yFract="0.00343941"
                           z3="3.66033"
                           zFract="0.50539425"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56687"
                           xFract="0.49248991"
                           y3="1.80549"
                           yFract="0.24929016"
                           z3="5.44764"
                           zFract="0.75217424"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3519"
                           xFract="0.73895509"
                           y3="7.21991"
                           yFract="0.99687761"
                           z3="5.47936"
                           zFract="0.75655393"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35852"
                           xFract="0.73986914"
                           y3="1.88716"
                           yFract="0.26056662"
                           z3="3.63115"
                           zFract="0.50136527"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59596"
                           xFract="0.49650647"
                           y3="3.65069"
                           yFract="0.50406322"
                           z3="0.00536"
                           zFract="0.00074007"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66196"
                           xFract="0.50561931"
                           y3="5.5316"
                           yFract="0.76376689"
                           z3="1.81027"
                           zFract="0.24995016"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44111"
                           xFract="0.75127262"
                           y3="3.63296"
                           yFract="0.50161518"
                           z3="1.86374"
                           zFract="0.25733294"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41865"
                           xFract="0.74817149"
                           y3="5.33977"
                           yFract="0.73728026"
                           z3="7.23223"
                           zFract="0.99857867"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62012"
                           xFract="0.49984232"
                           y3="3.7264"
                           yFract="0.51451676"
                           z3="3.58165"
                           zFract="0.49453064"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59163"
                           xFract="0.49590861"
                           y3="5.36813"
                           yFract="0.74119603"
                           z3="5.40989"
                           zFract="0.74696197"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47377"
                           xFract="0.7557821"
                           y3="3.66929"
                           yFract="0.50663139"
                           z3="5.35884"
                           zFract="0.73991332"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42626"
                           xFract="0.74922223"
                           y3="5.57081"
                           yFract="0.76918074"
                           z3="3.5223"
                           zFract="0.48633598"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1s5;s2;;s3s5;s2s10;s3s10s11;s6;s13;s4s8;s3s5s7s10s11s15;s4;s8s11;s18;s9s18s19;s8s18s19;s4s8s15s17s21;s14;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s9s13s18s20s24s25s26;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s6s13s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.217">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06313"
                           xFract="0.00871657"
                           y3="7.19195"
                           yFract="0.99301708"
                           z3="7.21608"
                           zFract="0.99634879"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10871"
                           xFract="0.01500996"
                           y3="1.85496"
                           yFract="0.25612066"
                           z3="1.83861"
                           zFract="0.25386316"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80784"
                           xFract="0.24961464"
                           y3="7.20903"
                           yFract="0.99537537"
                           z3="1.90042"
                           zFract="0.26239747"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79917"
                           xFract="0.24841754"
                           y3="1.76928"
                           yFract="0.24429053"
                           z3="7.1830"
                           zFract="0.99178132"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02013"
                           xFract="0.00277942"
                           y3="7.18847"
                           yFract="0.99253658"
                           z3="3.6647"
                           zFract="0.50599763"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20438"
                           xFract="0.99473333"
                           y3="1.77936"
                           yFract="0.24568231"
                           z3="5.44019"
                           zFract="0.7511456"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85591"
                           xFract="0.25625183"
                           y3="7.20576"
                           yFract="0.99492387"
                           z3="5.41097"
                           zFract="0.74711109"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80655"
                           xFract="0.24943652"
                           y3="1.75459"
                           yFract="0.24226223"
                           z3="3.68369"
                           zFract="0.50861965"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22915"
                           xFract="0.99815341"
                           y3="3.54452"
                           yFract="0.48940397"
                           z3="7.24233"
                           zFract="0.99997321"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05528"
                           xFract="0.0076327"
                           y3="5.30401"
                           yFract="0.73234276"
                           z3="1.79404"
                           zFract="0.24770922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91327"
                           xFract="0.26417172"
                           y3="3.60759"
                           yFract="0.49811226"
                           z3="1.72046"
                           zFract="0.23754978"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87695"
                           xFract="0.25915689"
                           y3="5.44033"
                           yFract="0.75116493"
                           z3="0.02885"
                           zFract="0.00398342"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19932"
                           xFract="0.99403468"
                           y3="3.53874"
                           yFract="0.48860591"
                           z3="3.60457"
                           zFract="0.49769528"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13708"
                           xFract="0.98544099"
                           y3="5.45937"
                           yFract="0.75379384"
                           z3="5.44297"
                           zFract="0.75152944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80661"
                           xFract="0.24944481"
                           y3="3.66144"
                           yFract="0.50554751"
                           z3="5.49806"
                           zFract="0.7591359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80082"
                           xFract="0.24864536"
                           y3="5.49585"
                           yFract="0.75883076"
                           z3="3.57949"
                           zFract="0.4942324"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56896"
                           xFract="0.49277848"
                           y3="0.01141"
                           yFract="0.00157542"
                           z3="7.21807"
                           zFract="0.99662355"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61686"
                           xFract="0.4993922"
                           y3="1.8285"
                           yFract="0.25246723"
                           z3="1.84359"
                           zFract="0.25455076"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4313"
                           xFract="0.74991812"
                           y3="0.05412"
                           yFract="0.00747253"
                           z3="1.75582"
                           zFract="0.24243206"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45713"
                           xFract="0.75348456"
                           y3="1.79891"
                           yFract="0.24838164"
                           z3="0.06359"
                           zFract="0.00878009"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59407"
                           xFract="0.49624551"
                           y3="0.02751"
                           yFract="0.0037984"
                           z3="3.65281"
                           zFract="0.50435594"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56483"
                           xFract="0.49220824"
                           y3="1.80402"
                           yFract="0.2490872"
                           z3="5.45292"
                           zFract="0.75290327"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3525"
                           xFract="0.73903794"
                           y3="7.22212"
                           yFract="0.99718275"
                           z3="5.47834"
                           zFract="0.7564131"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36365"
                           xFract="0.74057746"
                           y3="1.88449"
                           yFract="0.26019796"
                           z3="3.62575"
                           zFract="0.50061967"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59911"
                           xFract="0.4969414"
                           y3="3.6477"
                           yFract="0.50365038"
                           z3="0.00637"
                           zFract="0.00087953"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66566"
                           xFract="0.50613018"
                           y3="5.53211"
                           yFract="0.7638373"
                           z3="1.80412"
                           zFract="0.249101"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43465"
                           xFract="0.75038067"
                           y3="3.62995"
                           yFract="0.50119958"
                           z3="1.86069"
                           zFract="0.25691182"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41999"
                           xFract="0.74835651"
                           y3="5.35346"
                           yFract="0.73917049"
                           z3="7.2389"
                           zFract="0.99949962"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62074"
                           xFract="0.49992793"
                           y3="3.72678"
                           yFract="0.51456923"
                           z3="3.58284"
                           zFract="0.49469494"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59517"
                           xFract="0.49639739"
                           y3="5.37022"
                           yFract="0.7414846"
                           z3="5.40544"
                           zFract="0.74634754"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47612"
                           xFract="0.75610657"
                           y3="3.6581"
                           yFract="0.50508635"
                           z3="5.36107"
                           zFract="0.74022123"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43535"
                           xFract="0.75047732"
                           y3="5.56823"
                           yFract="0.76882451"
                           z3="3.52415"
                           zFract="0.48659141"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1s5;s2;s6;s3s5;s2s10;s3s10s11;s6;s9s13;s4s8;s3s5s7s10s11s15;s4;s8s11;s18;s18s19;s8s18s19;s4s8s15s17s21;s14;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s13s18s20s24s25s26;s9s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s6s9s13s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.218">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05718"
                           xFract="0.00789504"
                           y3="7.18778"
                           yFract="0.99244131"
                           z3="7.21987"
                           zFract="0.99687208"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10197"
                           xFract="0.01407935"
                           y3="1.8534"
                           yFract="0.25590526"
                           z3="1.84757"
                           zFract="0.25510029"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80949"
                           xFract="0.24984246"
                           y3="7.21098"
                           yFract="0.99564461"
                           z3="1.90187"
                           zFract="0.26259768"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79109"
                           xFract="0.24730191"
                           y3="1.76689"
                           yFract="0.24396053"
                           z3="7.1842"
                           zFract="0.99194701"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02243"
                           xFract="0.00309699"
                           y3="7.19166"
                           yFract="0.99297703"
                           z3="3.66245"
                           zFract="0.50568697"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20344"
                           xFract="0.99460354"
                           y3="1.78319"
                           yFract="0.24621113"
                           z3="5.44034"
                           zFract="0.75116631"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85428"
                           xFract="0.25602677"
                           y3="7.2138"
                           yFract="0.99603398"
                           z3="5.41407"
                           zFract="0.74753912"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80778"
                           xFract="0.24960635"
                           y3="1.76217"
                           yFract="0.24330882"
                           z3="3.68197"
                           zFract="0.50838216"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22435"
                           xFract="0.99749065"
                           y3="3.55027"
                           yFract="0.49019789"
                           z3="7.23646"
                           zFract="0.99916272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05549"
                           xFract="0.00766169"
                           y3="5.30228"
                           yFract="0.73210389"
                           z3="1.79792"
                           zFract="0.24824495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90799"
                           xFract="0.26344269"
                           y3="3.60726"
                           yFract="0.4980667"
                           z3="1.72397"
                           zFract="0.23803442"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8761"
                           xFract="0.25903953"
                           y3="5.44444"
                           yFract="0.75173241"
                           z3="0.0247"
                           zFract="0.00341041"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19501"
                           xFract="0.99343958"
                           y3="3.54423"
                           yFract="0.48936393"
                           z3="3.60899"
                           zFract="0.49830556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13543"
                           xFract="0.98521317"
                           y3="5.45501"
                           yFract="0.75319184"
                           z3="5.44423"
                           zFract="0.75170341"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80359"
                           xFract="0.24902783"
                           y3="3.65244"
                           yFract="0.50430485"
                           z3="5.48267"
                           zFract="0.75701095"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79041"
                           xFract="0.24720802"
                           y3="5.4864"
                           yFract="0.75752597"
                           z3="3.58635"
                           zFract="0.49517958"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57381"
                           xFract="0.49344814"
                           y3="0.00844"
                           yFract="0.00116534"
                           z3="7.21378"
                           zFract="0.99603122"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6204"
                           xFract="0.49988098"
                           y3="1.83287"
                           yFract="0.25307061"
                           z3="1.83664"
                           zFract="0.25359115"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44151"
                           xFract="0.75132785"
                           y3="0.0532"
                           yFract="0.00734551"
                           z3="1.7635"
                           zFract="0.24349246"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45573"
                           xFract="0.75329126"
                           y3="1.79565"
                           yFract="0.24793152"
                           z3="0.06671"
                           zFract="0.00921088"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6033"
                           xFract="0.49751993"
                           y3="0.03002"
                           yFract="0.00414496"
                           z3="3.64526"
                           zFract="0.50331349"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56349"
                           xFract="0.49202322"
                           y3="1.80314"
                           yFract="0.24896569"
                           z3="5.4580"
                           zFract="0.75360468"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35341"
                           xFract="0.73916358"
                           y3="7.22457"
                           yFract="0.99752103"
                           z3="5.4772"
                           zFract="0.75625569"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36894"
                           xFract="0.74130786"
                           y3="1.88095"
                           yFract="0.25970918"
                           z3="3.62056"
                           zFract="0.49990307"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60292"
                           xFract="0.49746746"
                           y3="3.64428"
                           yFract="0.50317817"
                           z3="0.00715"
                           zFract="0.00098722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6691"
                           xFract="0.50660516"
                           y3="5.53213"
                           yFract="0.76384006"
                           z3="1.79799"
                           zFract="0.24825461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42815"
                           xFract="0.74948319"
                           y3="3.62697"
                           yFract="0.50078812"
                           z3="1.85722"
                           zFract="0.2564327"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42137"
                           xFract="0.74854705"
                           y3="5.36738"
                           yFract="0.74109247"
                           z3="0.00312"
                           zFract="0.00043079"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62108"
                           xFract="0.49997487"
                           y3="3.72662"
                           yFract="0.51454714"
                           z3="3.58424"
                           zFract="0.49488825"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59901"
                           xFract="0.49692759"
                           y3="5.37271"
                           yFract="0.7418284"
                           z3="5.40118"
                           zFract="0.74575935"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47781"
                           xFract="0.75633992"
                           y3="3.64682"
                           yFract="0.50352888"
                           z3="5.36369"
                           zFract="0.74058298"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44434"
                           xFract="0.7517186"
                           y3="5.56495"
                           yFract="0.76837163"
                           z3="3.52653"
                           zFract="0.48692003"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1s5;s2;s6;s3s5;s2s10;s3s10s11;s6;s9s13;s4s8;s3s5s7s10s11s15;s4;s8s11;s18;s18s19;s8s18s19;s4s8s15s17s21;s14;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s13s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23s29;s6s9s13s14s22s24s29s30;s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.219">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05095"
                           xFract="0.00703484"
                           y3="7.18387"
                           yFract="0.99190144"
                           z3="7.22402"
                           zFract="0.99744509"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09484"
                           xFract="0.01309488"
                           y3="1.85128"
                           yFract="0.25561255"
                           z3="1.85615"
                           zFract="0.25628496"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81098"
                           xFract="0.25004819"
                           y3="7.21338"
                           yFract="0.99597599"
                           z3="1.90238"
                           zFract="0.2626681"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7832"
                           xFract="0.24621251"
                           y3="1.76467"
                           yFract="0.24365401"
                           z3="7.1859"
                           zFract="0.99218173"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0242"
                           xFract="0.00334138"
                           y3="7.1955"
                           yFract="0.99350724"
                           z3="3.65994"
                           zFract="0.5053404"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20252"
                           xFract="0.99447651"
                           y3="1.7868"
                           yFract="0.24670957"
                           z3="5.44036"
                           zFract="0.75116907"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85216"
                           xFract="0.25573405"
                           y3="7.22146"
                           yFract="0.99709162"
                           z3="5.4173"
                           zFract="0.74798509"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80903"
                           xFract="0.24977894"
                           y3="1.77038"
                           yFract="0.24444241"
                           z3="3.68005"
                           zFract="0.50811706"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21977"
                           xFract="0.99685828"
                           y3="3.55637"
                           yFract="0.49104014"
                           z3="7.23062"
                           zFract="0.99835637"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05541"
                           xFract="0.00765065"
                           y3="5.30128"
                           yFract="0.73196582"
                           z3="1.80162"
                           zFract="0.24875582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90222"
                           xFract="0.26264601"
                           y3="3.60702"
                           yFract="0.49803356"
                           z3="1.7282"
                           zFract="0.23861847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8747"
                           xFract="0.25884623"
                           y3="5.44846"
                           yFract="0.75228746"
                           z3="0.02039"
                           zFract="0.00281532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19161"
                           xFract="0.99297013"
                           y3="3.55036"
                           yFract="0.49021032"
                           z3="3.61362"
                           zFract="0.49894484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13468"
                           xFract="0.98510961"
                           y3="5.45042"
                           yFract="0.75255809"
                           z3="5.44532"
                           zFract="0.75185391"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80027"
                           xFract="0.24856942"
                           y3="3.64352"
                           yFract="0.50307324"
                           z3="5.46696"
                           zFract="0.75484182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78024"
                           xFract="0.24580381"
                           y3="5.47607"
                           yFract="0.75609967"
                           z3="3.59355"
                           zFract="0.49617371"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57897"
                           xFract="0.4941606"
                           y3="0.00557"
                           yFract="0.00076907"
                           z3="7.20997"
                           zFract="0.99550516"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6237"
                           xFract="0.50033662"
                           y3="1.83688"
                           yFract="0.25362429"
                           z3="1.82957"
                           zFract="0.25261497"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45193"
                           xFract="0.75276658"
                           y3="0.05219"
                           yFract="0.00720605"
                           z3="1.77122"
                           zFract="0.24455839"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45414"
                           xFract="0.75307172"
                           y3="1.79266"
                           yFract="0.24751868"
                           z3="0.06924"
                           zFract="0.0095602"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6128"
                           xFract="0.49883162"
                           y3="0.03243"
                           yFract="0.00447772"
                           z3="3.63771"
                           zFract="0.50227103"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56287"
                           xFract="0.49193762"
                           y3="1.80284"
                           yFract="0.24892427"
                           z3="5.46285"
                           zFract="0.75427434"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35463"
                           xFract="0.73933203"
                           y3="7.22725"
                           yFract="0.99789107"
                           z3="5.47592"
                           zFract="0.75607896"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37435"
                           xFract="0.74205484"
                           y3="1.87659"
                           yFract="0.25910718"
                           z3="3.61558"
                           zFract="0.49921547"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60732"
                           xFract="0.49807498"
                           y3="3.64051"
                           yFract="0.50265764"
                           z3="0.00766"
                           zFract="0.00105764"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67223"
                           xFract="0.50703733"
                           y3="5.53169"
                           yFract="0.76377931"
                           z3="1.79197"
                           zFract="0.24742341"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42164"
                           xFract="0.74858433"
                           y3="3.62404"
                           yFract="0.50038357"
                           z3="1.85335"
                           zFract="0.25589836"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42278"
                           xFract="0.74874174"
                           y3="5.38144"
                           yFract="0.74303378"
                           z3="0.00987"
                           zFract="0.00136278"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62115"
                           xFract="0.49998454"
                           y3="3.72593"
                           yFract="0.51445187"
                           z3="3.58581"
                           zFract="0.49510502"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60312"
                           xFract="0.49749507"
                           y3="5.37556"
                           yFract="0.74222191"
                           z3="5.39711"
                           zFract="0.74519739"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4788"
                           xFract="0.75647661"
                           y3="3.63552"
                           yFract="0.50196865"
                           z3="5.36673"
                           zFract="0.74100272"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45317"
                           xFract="0.75293779"
                           y3="5.56098"
                           yFract="0.76782348"
                           z3="3.52943"
                           zFract="0.48732044"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1s5;s2;s6;s3s5;s2s8s10;s3s10s11;s6;s9s13;s4s8;s3s5s7s10s11s15;s4;s8s11;s18;s18s19;s8s18s19;s4s8s15s17s21;s14;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s13s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23s29;s6s9s13s14s22s24s29s30;s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.220">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04451"
                           xFract="0.00614565"
                           y3="7.18023"
                           yFract="0.99139885"
                           z3="7.22849"
                           zFract="0.99806228"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08736"
                           xFract="0.01206209"
                           y3="1.84866"
                           yFract="0.25525079"
                           z3="1.8643"
                           zFract="0.25741026"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81233"
                           xFract="0.25023459"
                           y3="7.21618"
                           yFract="0.99636259"
                           z3="1.9020"
                           zFract="0.26261563"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77551"
                           xFract="0.24515072"
                           y3="1.76265"
                           yFract="0.2433751"
                           z3="7.18812"
                           zFract="0.99248825"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02549"
                           xFract="0.00351949"
                           y3="7.19994"
                           yFract="0.99412028"
                           z3="3.65724"
                           zFract="0.50496761"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20165"
                           xFract="0.99435639"
                           y3="1.79016"
                           yFract="0.2471735"
                           z3="5.44026"
                           zFract="0.75115526"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84959"
                           xFract="0.2553792"
                           y3="7.22872"
                           yFract="0.99809403"
                           z3="5.42057"
                           zFract="0.74843659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81033"
                           xFract="0.24995844"
                           y3="1.77914"
                           yFract="0.24565193"
                           z3="3.67793"
                           zFract="0.50782434"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21544"
                           xFract="0.99626042"
                           y3="3.5628"
                           yFract="0.49192795"
                           z3="7.22489"
                           zFract="0.99756521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05506"
                           xFract="0.00760232"
                           y3="5.3010"
                           yFract="0.73192716"
                           z3="1.8051"
                           zFract="0.24923632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89602"
                           xFract="0.26178995"
                           y3="3.60686"
                           yFract="0.49801147"
                           z3="1.73305"
                           zFract="0.23928813"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87276"
                           xFract="0.25857836"
                           y3="5.45231"
                           yFract="0.75281904"
                           z3="0.01594"
                           zFract="0.00220089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18909"
                           xFract="0.99262219"
                           y3="3.55709"
                           yFract="0.49113955"
                           z3="3.61839"
                           zFract="0.49960345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13479"
                           xFract="0.9851248"
                           y3="5.44566"
                           yFract="0.75190086"
                           z3="5.44627"
                           zFract="0.75198508"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79671"
                           xFract="0.24807788"
                           y3="3.63474"
                           yFract="0.50186095"
                           z3="5.45106"
                           zFract="0.75264645"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77035"
                           xFract="0.24443826"
                           y3="5.46498"
                           yFract="0.75456843"
                           z3="3.60105"
                           zFract="0.49720926"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5844"
                           xFract="0.49491034"
                           y3="0.00281"
                           yFract="0.00038799"
                           z3="7.20665"
                           zFract="0.99504675"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62671"
                           xFract="0.50075222"
                           y3="1.8405"
                           yFract="0.25412411"
                           z3="1.82241"
                           zFract="0.25162637"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46252"
                           xFract="0.75422877"
                           y3="0.05108"
                           yFract="0.00705279"
                           z3="1.77898"
                           zFract="0.24562984"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45239"
                           xFract="0.75283009"
                           y3="1.78993"
                           yFract="0.24714174"
                           z3="0.07121"
                           zFract="0.00983221"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62246"
                           xFract="0.50016541"
                           y3="0.03471"
                           yFract="0.00479253"
                           z3="3.6302"
                           zFract="0.5012341"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56296"
                           xFract="0.49195004"
                           y3="1.8031"
                           yFract="0.24896017"
                           z3="5.46744"
                           zFract="0.7549081"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3562"
                           xFract="0.73954881"
                           y3="7.23015"
                           yFract="0.99829148"
                           z3="5.47447"
                           zFract="0.75587875"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37985"
                           xFract="0.74281425"
                           y3="1.87145"
                           yFract="0.25839749"
                           z3="3.61084"
                           zFract="0.498561"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61219"
                           xFract="0.4987474"
                           y3="3.63646"
                           yFract="0.50209844"
                           z3="0.00787"
                           zFract="0.00108664"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67504"
                           xFract="0.50742531"
                           y3="5.53079"
                           yFract="0.76365505"
                           z3="1.78613"
                           zFract="0.24661706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41518"
                           xFract="0.74769238"
                           y3="3.62122"
                           yFract="0.4999942"
                           z3="1.84909"
                           zFract="0.25531017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42421"
                           xFract="0.74893918"
                           y3="5.39558"
                           yFract="0.74498614"
                           z3="0.01657"
                           zFract="0.00228788"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62101"
                           xFract="0.49996521"
                           y3="3.72471"
                           yFract="0.51428342"
                           z3="3.58754"
                           zFract="0.49534389"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60747"
                           xFract="0.49809569"
                           y3="5.37873"
                           yFract="0.7426596"
                           z3="5.39324"
                           zFract="0.74466305"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47904"
                           xFract="0.75650975"
                           y3="3.62425"
                           yFract="0.50041256"
                           z3="5.37022"
                           zFract="0.7414846"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46177"
                           xFract="0.75412522"
                           y3="5.5563"
                           yFract="0.7671773"
                           z3="3.53283"
                           zFract="0.48778989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1s5;s2;s6;s3s5;s2s8s10;s3s10s11;s6;s9s13;s4s8;s3s5s7s10s11s15;s4;s8s11;s18;s18s19;s8s18s19;s4s8s15s17s21;s14;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s13s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23s29;s6s9s13s14s22s24s29s30;s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.221">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03788"
                           xFract="0.00523022"
                           y3="7.1769"
                           yFract="0.99093907"
                           z3="7.23325"
                           zFract="0.99871951"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07958"
                           xFract="0.01098788"
                           y3="1.84561"
                           yFract="0.25482967"
                           z3="1.87198"
                           zFract="0.25847067"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81355"
                           xFract="0.25040304"
                           y3="7.21931"
                           yFract="0.99679476"
                           z3="1.9008"
                           zFract="0.26244994"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76801"
                           xFract="0.24411517"
                           y3="1.76086"
                           yFract="0.24312795"
                           z3="7.19087"
                           zFract="0.99286796"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02634"
                           xFract="0.00363685"
                           y3="7.20495"
                           yFract="0.99481203"
                           z3="3.6544"
                           zFract="0.50457548"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20081"
                           xFract="0.99424041"
                           y3="1.79323"
                           yFract="0.24759738"
                           z3="5.44006"
                           zFract="0.75112765"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84658"
                           xFract="0.2549636"
                           y3="7.23555"
                           yFract="0.99903708"
                           z3="5.4238"
                           zFract="0.74888257"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81172"
                           xFract="0.25015036"
                           y3="1.78838"
                           yFract="0.24692773"
                           z3="3.67558"
                           zFract="0.50749987"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21139"
                           xFract="0.99570122"
                           y3="3.56953"
                           yFract="0.49285719"
                           z3="7.21932"
                           zFract="0.99679614"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05445"
                           xFract="0.0075181"
                           y3="5.30141"
                           yFract="0.73198377"
                           z3="1.80834"
                           zFract="0.24968367"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88943"
                           xFract="0.26088005"
                           y3="3.60681"
                           yFract="0.49800456"
                           z3="1.73846"
                           zFract="0.2400351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87033"
                           xFract="0.25824284"
                           y3="5.45592"
                           yFract="0.75331749"
                           z3="0.01133"
                           zFract="0.00156437"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18739"
                           xFract="0.99238746"
                           y3="3.56436"
                           yFract="0.49214335"
                           z3="3.62326"
                           zFract="0.50027587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13574"
                           xFract="0.98525597"
                           y3="5.44077"
                           yFract="0.75122568"
                           z3="5.44708"
                           zFract="0.75209692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79296"
                           xFract="0.2475601"
                           y3="3.62614"
                           yFract="0.50067352"
                           z3="5.43512"
                           zFract="0.75044556"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76083"
                           xFract="0.24312381"
                           y3="5.45328"
                           yFract="0.75295298"
                           z3="3.60881"
                           zFract="0.49828071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59006"
                           xFract="0.49569183"
                           y3="0.00018"
                           yFract="0.00002485"
                           z3="7.20384"
                           zFract="0.99465877"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62941"
                           xFract="0.50112502"
                           y3="1.8437"
                           yFract="0.25456595"
                           z3="1.8152"
                           zFract="0.25063086"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47321"
                           xFract="0.75570478"
                           y3="0.04988"
                           yFract="0.0068871"
                           z3="1.78676"
                           zFract="0.24670405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45054"
                           xFract="0.75257465"
                           y3="1.78744"
                           yFract="0.24679794"
                           z3="0.07259"
                           zFract="0.01002275"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63218"
                           xFract="0.50150749"
                           y3="0.03685"
                           yFract="0.00508801"
                           z3="3.62276"
                           zFract="0.50020683"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56375"
                           xFract="0.49205912"
                           y3="1.80389"
                           yFract="0.24906925"
                           z3="5.47174"
                           zFract="0.75550181"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35813"
                           xFract="0.73981529"
                           y3="7.23327"
                           yFract="0.99872227"
                           z3="5.47284"
                           zFract="0.75565369"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38541"
                           xFract="0.74358193"
                           y3="1.8656"
                           yFract="0.25758976"
                           z3="3.60637"
                           zFract="0.49794381"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61744"
                           xFract="0.49947228"
                           y3="3.6322"
                           yFract="0.50151025"
                           z3="0.00777"
                           zFract="0.00107283"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67748"
                           xFract="0.50776221"
                           y3="5.52945"
                           yFract="0.76347003"
                           z3="1.78054"
                           zFract="0.24584523"/>
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                           id="a27"
                           x3="5.40884"
                           xFract="0.74681699"
                           y3="3.61854"
                           yFract="0.49962416"
                           z3="1.84449"
                           zFract="0.25467503"/>
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                           id="a28"
                           x3="5.42567"
                           xFract="0.74914077"
                           y3="5.40969"
                           yFract="0.74693436"
                           z3="0.02318"
                           zFract="0.00320054"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62068"
                           xFract="0.49991964"
                           y3="3.7230"
                           yFract="0.51404731"
                           z3="3.5894"
                           zFract="0.4956007"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61203"
                           xFract="0.49872531"
                           y3="5.38221"
                           yFract="0.7431401"
                           z3="5.38959"
                           zFract="0.74415908"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4785"
                           xFract="0.75643519"
                           y3="3.61307"
                           yFract="0.4988689"
                           z3="5.37415"
                           zFract="0.74202723"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47011"
                           xFract="0.75527675"
                           y3="5.55093"
                           yFract="0.76643584"
                           z3="3.53669"
                           zFract="0.48832286"/>
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                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1s5;s2;s6;s3s5;s2s8s10;s3s10s11;s6;s9s13;s4s8;s3s5s7s10s11s15;s4;s8s11;s18;s18s19;s8s18s19;s4s8s15s17s21;s14;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s13s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23s29;s6s9s13s14s22s24s29s30;s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.222">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03111"
                           xFract="0.00429546"
                           y3="7.17389"
                           yFract="0.99052347"
                           z3="7.23826"
                           zFract="0.99941125"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07154"
                           xFract="0.00987777"
                           y3="1.84221"
                           yFract="0.25436022"
                           z3="1.87915"
                           zFract="0.25946065"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81468"
                           xFract="0.25055906"
                           y3="7.22272"
                           yFract="0.99726559"
                           z3="1.89885"
                           zFract="0.2621807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76072"
                           xFract="0.24310862"
                           y3="1.75933"
                           yFract="0.2429167"
                           z3="7.19415"
                           zFract="0.99332084"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0268"
                           xFract="0.00370037"
                           y3="7.21048"
                           yFract="0.99557558"
                           z3="3.65147"
                           zFract="0.50417092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20003"
                           xFract="0.99413271"
                           y3="1.79597"
                           yFract="0.24797571"
                           z3="5.43976"
                           zFract="0.75108622"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84319"
                           xFract="0.25449553"
                           y3="7.24194"
                           yFract="0.99991937"
                           z3="5.42693"
                           zFract="0.74931474"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81322"
                           xFract="0.25035747"
                           y3="1.79798"
                           yFract="0.24825323"
                           z3="3.6730"
                           zFract="0.50714364"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20762"
                           xFract="0.99518069"
                           y3="3.5765"
                           yFract="0.49381956"
                           z3="7.21396"
                           zFract="0.99605607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05358"
                           xFract="0.00739797"
                           y3="5.3025"
                           yFract="0.73213427"
                           z3="1.8113"
                           zFract="0.25009237"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8825"
                           xFract="0.2599232"
                           y3="3.60684"
                           yFract="0.49800871"
                           z3="1.74433"
                           zFract="0.24084559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86745"
                           xFract="0.25784519"
                           y3="5.45923"
                           yFract="0.75377451"
                           z3="0.00657"
                           zFract="0.00090714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18643"
                           xFract="0.99225491"
                           y3="3.57213"
                           yFract="0.49321618"
                           z3="3.62816"
                           zFract="0.50095243"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13747"
                           xFract="0.98549484"
                           y3="5.4358"
                           yFract="0.75053945"
                           z3="5.44777"
                           zFract="0.75219219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78909"
                           xFract="0.24702576"
                           y3="3.61778"
                           yFract="0.49951923"
                           z3="5.41926"
                           zFract="0.74825572"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75172"
                           xFract="0.24186596"
                           y3="5.44111"
                           yFract="0.75127262"
                           z3="3.61678"
                           zFract="0.49938115"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5959"
                           xFract="0.49649818"
                           y3="7.24024"
                           yFract="0.99968464"
                           z3="7.20156"
                           zFract="0.99434396"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63177"
                           xFract="0.50145088"
                           y3="1.84646"
                           yFract="0.25494703"
                           z3="1.80797"
                           zFract="0.24963259"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48395"
                           xFract="0.75718769"
                           y3="0.04858"
                           yFract="0.00670761"
                           z3="1.79455"
                           zFract="0.24777964"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44862"
                           xFract="0.75230955"
                           y3="1.78518"
                           yFract="0.24648589"
                           z3="0.07341"
                           zFract="0.01013597"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64187"
                           xFract="0.50284542"
                           y3="0.03882"
                           yFract="0.00536001"
                           z3="3.61543"
                           zFract="0.49919476"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56521"
                           xFract="0.49226071"
                           y3="1.80517"
                           yFract="0.24924598"
                           z3="5.47573"
                           zFract="0.75605272"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36043"
                           xFract="0.74013286"
                           y3="7.23659"
                           yFract="0.99918067"
                           z3="5.47099"
                           zFract="0.75539826"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39099"
                           xFract="0.74435238"
                           y3="1.85909"
                           yFract="0.2566909"
                           z3="3.60218"
                           zFract="0.49736528"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62298"
                           xFract="0.50023721"
                           y3="3.62781"
                           yFract="0.5009041"
                           z3="0.00733"
                           zFract="0.00101208"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67953"
                           xFract="0.50804526"
                           y3="5.52768"
                           yFract="0.76322564"
                           z3="1.77527"
                           zFract="0.24511759"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40267"
                           xFract="0.74596508"
                           y3="3.61603"
                           yFract="0.4992776"
                           z3="1.83958"
                           zFract="0.25399709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42714"
                           xFract="0.74934374"
                           y3="5.42371"
                           yFract="0.74887015"
                           z3="0.02962"
                           zFract="0.00408973"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6202"
                           xFract="0.49985337"
                           y3="3.7208"
                           yFract="0.51374355"
                           z3="3.59136"
                           zFract="0.49587133"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61676"
                           xFract="0.49937839"
                           y3="5.38594"
                           yFract="0.74365511"
                           z3="5.38617"
                           zFract="0.74368687"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47715"
                           xFract="0.75624879"
                           y3="3.60204"
                           yFract="0.49734595"
                           z3="5.37853"
                           zFract="0.74263199"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47811"
                           xFract="0.75638134"
                           y3="5.54488"
                           yFract="0.7656005"
                           z3="3.54099"
                           zFract="0.48891657"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1s5;s2;s6;s3s5;s2s8s10;s3s10s11;s6;s9s13;s4s8;s3s5s7s10s11s15;s7;s8s11;s18;s18s19;s8s18s19;s4s8s15s21;s14s17;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s13s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s6s9s13s14s22s24s29s30;s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.223">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02425"
                           xFract="0.00334828"
                           y3="7.17122"
                           yFract="0.99015481"
                           z3="0.00096"
                           zFract="0.00013255"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06328"
                           xFract="0.00873729"
                           y3="1.83854"
                           yFract="0.25385349"
                           z3="1.88576"
                           zFract="0.26037332"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81573"
                           xFract="0.25070404"
                           y3="7.22635"
                           yFract="0.9977668"
                           z3="1.89621"
                           zFract="0.26181618"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75365"
                           xFract="0.24213244"
                           y3="1.75807"
                           yFract="0.24274272"
                           z3="7.19795"
                           zFract="0.99384552"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02694"
                           xFract="0.0037197"
                           y3="7.21648"
                           yFract="0.99640402"
                           z3="3.64853"
                           zFract="0.50376499"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1993"
                           xFract="0.99403191"
                           y3="1.79834"
                           yFract="0.24830294"
                           z3="5.43937"
                           zFract="0.75103237"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83944"
                           xFract="0.25397776"
                           y3="0.00536"
                           yFract="0.00074007"
                           z3="5.42989"
                           zFract="0.74972344"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81486"
                           xFract="0.25058391"
                           y3="1.80786"
                           yFract="0.2496174"
                           z3="3.67018"
                           zFract="0.50675428"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20417"
                           xFract="0.99470433"
                           y3="3.58369"
                           yFract="0.49481231"
                           z3="7.20886"
                           zFract="0.9953519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05247"
                           xFract="0.00724471"
                           y3="5.30424"
                           yFract="0.73237451"
                           z3="1.81396"
                           zFract="0.25045965"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87526"
                           xFract="0.25892355"
                           y3="3.60697"
                           yFract="0.49802665"
                           z3="1.75059"
                           zFract="0.24170993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86416"
                           xFract="0.25739093"
                           y3="5.46219"
                           yFract="0.75418321"
                           z3="0.00167"
                           zFract="0.00023058"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18614"
                           xFract="0.99221487"
                           y3="3.5803"
                           yFract="0.49434424"
                           z3="3.63303"
                           zFract="0.50162485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13995"
                           xFract="0.98583726"
                           y3="5.4308"
                           yFract="0.74984909"
                           z3="5.44836"
                           zFract="0.75227365"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78516"
                           xFract="0.24648313"
                           y3="3.60969"
                           yFract="0.49840221"
                           z3="5.40365"
                           zFract="0.74610039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74307"
                           xFract="0.24067162"
                           y3="5.42863"
                           yFract="0.74954947"
                           z3="3.6249"
                           zFract="0.50050231"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60186"
                           xFract="0.4973211"
                           y3="7.23795"
                           yFract="0.99936845"
                           z3="7.1998"
                           zFract="0.99410095"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63375"
                           xFract="0.50172426"
                           y3="1.84874"
                           yFract="0.25526184"
                           z3="1.80075"
                           zFract="0.2486357"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49465"
                           xFract="0.75866507"
                           y3="0.04718"
                           yFract="0.0065143"
                           z3="1.80231"
                           zFract="0.24885109"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4467"
                           xFract="0.75204445"
                           y3="1.78312"
                           yFract="0.24620146"
                           z3="0.07366"
                           zFract="0.01017049"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65142"
                           xFract="0.50416402"
                           y3="0.04059"
                           yFract="0.0056044"
                           z3="3.60823"
                           zFract="0.49820063"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56732"
                           xFract="0.49255204"
                           y3="1.80691"
                           yFract="0.24948623"
                           z3="5.47937"
                           zFract="0.75655531"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36312"
                           xFract="0.74050428"
                           y3="7.2401"
                           yFract="0.99966531"
                           z3="5.46892"
                           zFract="0.75511244"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39658"
                           xFract="0.74512421"
                           y3="1.85201"
                           yFract="0.25571334"
                           z3="3.59829"
                           zFract="0.49682818"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62869"
                           xFract="0.50102561"
                           y3="3.62337"
                           yFract="0.50029106"
                           z3="0.00653"
                           zFract="0.00090162"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68114"
                           xFract="0.50826756"
                           y3="5.52549"
                           yFract="0.76292326"
                           z3="1.77038"
                           zFract="0.24444241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39673"
                           xFract="0.74514492"
                           y3="3.61372"
                           yFract="0.49895865"
                           z3="1.83441"
                           zFract="0.25328325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42862"
                           xFract="0.74954809"
                           y3="5.43755"
                           yFract="0.75078108"
                           z3="0.03585"
                           zFract="0.00494993"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61963"
                           xFract="0.49977466"
                           y3="3.71812"
                           yFract="0.51337351"
                           z3="3.59341"
                           zFract="0.49615438"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62163"
                           xFract="0.50005081"
                           y3="5.3899"
                           yFract="0.74420188"
                           z3="5.38298"
                           zFract="0.74324642"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47497"
                           xFract="0.75594779"
                           y3="3.59122"
                           yFract="0.495852"
                           z3="5.38335"
                           zFract="0.7432975"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48573"
                           xFract="0.75743346"
                           y3="5.53816"
                           yFract="0.76467265"
                           z3="3.54573"
                           zFract="0.48957104"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;s4;s2s7;s6;s1s3s5;s2s8s10;s1s3s10s11;s6;s9s13;s4s8;s3s5s10s11s15;;s8s11;s18;s18s19;s7s8s18s19;s4s7s8s15s21;s14s17;s6s13s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s13s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s17s23s29;s6s9s13s14s22s24s29s30;s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.224">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01735"
                           xFract="0.00239557"
                           y3="7.16893"
                           yFract="0.98983863"
                           z3="0.00634"
                           zFract="0.00087539"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05485"
                           xFract="0.00757333"
                           y3="1.83469"
                           yFract="0.25332191"
                           z3="1.89179"
                           zFract="0.2612059"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81673"
                           xFract="0.25084211"
                           y3="7.23014"
                           yFract="0.9982901"
                           z3="1.89295"
                           zFract="0.26136607"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74682"
                           xFract="0.2411894"
                           y3="1.75711"
                           yFract="0.24261017"
                           z3="7.20228"
                           zFract="0.99444337"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0268"
                           xFract="0.00370037"
                           y3="7.22289"
                           yFract="0.99728907"
                           z3="3.64561"
                           zFract="0.50336181"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19864"
                           xFract="0.99394079"
                           y3="1.80032"
                           yFract="0.24857633"
                           z3="5.4389"
                           zFract="0.75096748"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83538"
                           xFract="0.25341718"
                           y3="0.01085"
                           yFract="0.0014981"
                           z3="5.43263"
                           zFract="0.75010176"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81667"
                           xFract="0.25083383"
                           y3="1.81789"
                           yFract="0.25100227"
                           z3="3.66708"
                           zFract="0.50632625"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20105"
                           xFract="0.99427354"
                           y3="3.59104"
                           yFract="0.49582715"
                           z3="7.20409"
                           zFract="0.99469329"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05114"
                           xFract="0.00706107"
                           y3="5.30662"
                           yFract="0.73270313"
                           z3="1.81629"
                           zFract="0.25078136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86778"
                           xFract="0.25789076"
                           y3="3.60719"
                           yFract="0.49805703"
                           z3="1.75715"
                           zFract="0.2426157"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86051"
                           xFract="0.25688696"
                           y3="5.46475"
                           yFract="0.75453668"
                           z3="7.23915"
                           zFract="0.99953414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18643"
                           xFract="0.99225491"
                           y3="3.5888"
                           yFract="0.49551786"
                           z3="3.63781"
                           zFract="0.50228484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14313"
                           xFract="0.98627633"
                           y3="5.42584"
                           yFract="0.74916424"
                           z3="5.44889"
                           zFract="0.75234683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78122"
                           xFract="0.24593912"
                           y3="3.60193"
                           yFract="0.49733076"
                           z3="5.38843"
                           zFract="0.74399892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73495"
                           xFract="0.23955047"
                           y3="5.4160"
                           yFract="0.7478056"
                           z3="3.63311"
                           zFract="0.50163589"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6079"
                           xFract="0.49815506"
                           y3="7.23585"
                           yFract="0.9990785"
                           z3="7.19857"
                           zFract="0.99393112"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63534"
                           xFract="0.5019438"
                           y3="1.85053"
                           yFract="0.25550899"
                           z3="1.79359"
                           zFract="0.24764709"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50525"
                           xFract="0.76012865"
                           y3="0.04565"
                           yFract="0.00630305"
                           z3="1.81004"
                           zFract="0.2499184"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44482"
                           xFract="0.75178487"
                           y3="1.78126"
                           yFract="0.24594465"
                           z3="0.07337"
                           zFract="0.01013045"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66075"
                           xFract="0.50545224"
                           y3="0.04216"
                           yFract="0.00582118"
                           z3="3.60119"
                           zFract="0.49722859"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57003"
                           xFract="0.49292622"
                           y3="1.80906"
                           yFract="0.24978309"
                           z3="5.48266"
                           zFract="0.75700957"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36622"
                           xFract="0.7409323"
                           y3="0.00126"
                           yFract="0.00017397"
                           z3="5.4666"
                           zFract="0.75479211"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40216"
                           xFract="0.74589466"
                           y3="1.84446"
                           yFract="0.25467089"
                           z3="3.59473"
                           zFract="0.49633664"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63448"
                           xFract="0.50182505"
                           y3="3.61895"
                           yFract="0.49968077"
                           z3="0.00538"
                           zFract="0.00074283"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6823"
                           xFract="0.50842772"
                           y3="5.5229"
                           yFract="0.76256565"
                           z3="1.76593"
                           zFract="0.24382798"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39109"
                           xFract="0.74436619"
                           y3="3.61164"
                           yFract="0.49867146"
                           z3="1.82902"
                           zFract="0.25253903"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43011"
                           xFract="0.74975382"
                           y3="5.45113"
                           yFract="0.75265612"
                           z3="0.04181"
                           zFract="0.00577285"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61901"
                           xFract="0.49968906"
                           y3="3.71499"
                           yFract="0.51294134"
                           z3="3.59552"
                           zFract="0.49644571"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62661"
                           xFract="0.50073842"
                           y3="5.39406"
                           yFract="0.74477627"
                           z3="5.38004"
                           zFract="0.74284048"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47196"
                           xFract="0.75553219"
                           y3="3.58067"
                           yFract="0.49439532"
                           z3="5.38858"
                           zFract="0.74401963"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49292"
                           xFract="0.75842621"
                           y3="5.5308"
                           yFract="0.76365643"
                           z3="3.55086"
                           zFract="0.49027936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;s4;s2s7;s6;s1s3s5;s2s8s10;;s6;s9s13;s4s8s12;s3s5s10s11s15;s12;s8s11;s18;s18s19;s7s8s18s19;s4s7s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s18s20;s3s11s25;s13s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s29;s6s9s13s14s22s24s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.225">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01048"
                           xFract="0.00144701"
                           y3="7.16703"
                           yFract="0.98957629"
                           z3="0.01183"
                           zFract="0.00163341"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0463"
                           xFract="0.0063928"
                           y3="1.83073"
                           yFract="0.25277514"
                           z3="1.89719"
                           zFract="0.2619515"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8177"
                           xFract="0.25097604"
                           y3="7.23405"
                           yFract="0.99882997"
                           z3="1.88913"
                           zFract="0.26083862"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74023"
                           xFract="0.24027949"
                           y3="1.75648"
                           yFract="0.24252319"
                           z3="7.20712"
                           zFract="0.99511165"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02647"
                           xFract="0.0036548"
                           y3="7.22964"
                           yFract="0.99822106"
                           z3="3.64278"
                           zFract="0.50297106"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19807"
                           xFract="0.99386208"
                           y3="1.80189"
                           yFract="0.2487931"
                           z3="5.43836"
                           zFract="0.75089292"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83103"
                           xFract="0.25281656"
                           y3="0.01588"
                           yFract="0.00219261"
                           z3="5.4351"
                           zFract="0.7504428"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81866"
                           xFract="0.25110859"
                           y3="1.82797"
                           yFract="0.25239405"
                           z3="3.66368"
                           zFract="0.5058568"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19827"
                           xFract="0.9938897"
                           y3="3.59853"
                           yFract="0.49686132"
                           z3="7.19969"
                           zFract="0.99408576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04961"
                           xFract="0.00684982"
                           y3="5.30962"
                           yFract="0.73311735"
                           z3="1.81829"
                           zFract="0.2510575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86008"
                           xFract="0.25682759"
                           y3="3.6075"
                           yFract="0.49809983"
                           z3="1.76393"
                           zFract="0.24355183"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85653"
                           xFract="0.25633743"
                           y3="5.46687"
                           yFract="0.75482939"
                           z3="7.23398"
                           zFract="0.9988203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1872"
                           xFract="0.99236123"
                           y3="3.59754"
                           yFract="0.49672462"
                           z3="3.64244"
                           zFract="0.50292412"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14695"
                           xFract="0.98680377"
                           y3="5.42096"
                           yFract="0.74849044"
                           z3="5.44938"
                           zFract="0.75241449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77735"
                           xFract="0.24540478"
                           y3="3.59452"
                           yFract="0.49630764"
                           z3="5.37376"
                           zFract="0.74197338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7274"
                           xFract="0.23850801"
                           y3="5.40336"
                           yFract="0.74606035"
                           z3="3.64135"
                           zFract="0.50277362"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61396"
                           xFract="0.49899179"
                           y3="7.23397"
                           yFract="0.99881892"
                           z3="7.19786"
                           zFract="0.99383309"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63651"
                           xFract="0.50210534"
                           y3="1.8518"
                           yFract="0.25568434"
                           z3="1.78652"
                           zFract="0.24667091"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51566"
                           xFract="0.761566"
                           y3="0.0440"
                           yFract="0.00607523"
                           z3="1.8177"
                           zFract="0.25097604"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44303"
                           xFract="0.75153772"
                           y3="1.77958"
                           yFract="0.24571268"
                           z3="0.07253"
                           zFract="0.01001446"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66978"
                           xFract="0.50669905"
                           y3="0.0435"
                           yFract="0.00600619"
                           z3="3.59435"
                           zFract="0.49628417"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57329"
                           xFract="0.49337634"
                           y3="1.81157"
                           yFract="0.25012965"
                           z3="5.48557"
                           zFract="0.75741137"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36973"
                           xFract="0.74141694"
                           y3="0.00507"
                           yFract="0.00070003"
                           z3="5.46402"
                           zFract="0.75443588"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40767"
                           xFract="0.74665545"
                           y3="1.83655"
                           yFract="0.25357872"
                           z3="3.5915"
                           zFract="0.49589066"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64025"
                           xFract="0.50262174"
                           y3="3.61463"
                           yFract="0.4990843"
                           z3="0.00387"
                           zFract="0.00053434"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68296"
                           xFract="0.50851885"
                           y3="5.51991"
                           yFract="0.76215281"
                           z3="1.76196"
                           zFract="0.24327983"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38581"
                           xFract="0.74363716"
                           y3="3.60982"
                           yFract="0.49842016"
                           z3="1.82346"
                           zFract="0.25177134"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43159"
                           xFract="0.74995816"
                           y3="5.46436"
                           yFract="0.75448283"
                           z3="0.04744"
                           zFract="0.0065502"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61838"
                           xFract="0.49960207"
                           y3="3.7114"
                           yFract="0.51244566"
                           z3="3.59767"
                           zFract="0.49674257"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63167"
                           xFract="0.50143707"
                           y3="5.3984"
                           yFract="0.74537551"
                           z3="5.37736"
                           zFract="0.74247044"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46812"
                           xFract="0.75500199"
                           y3="3.57044"
                           yFract="0.49298283"
                           z3="5.39419"
                           zFract="0.74479422"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49963"
                           xFract="0.75935268"
                           y3="5.52281"
                           yFract="0.76255322"
                           z3="3.55637"
                           zFract="0.49104014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;s4;s2s7;s6;s1s3s5;s2s8s10;;s6;s9s13;s4s8s12;s3s5s10s11s15;s12;s8s11;s18;s18s19;s7s8s18s19;s4s7s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s18s20;s3s11s25;s13s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s29;s6s9s13s14s22s24s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.226">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00369"
                           xFract="0.00050949"
                           y3="7.16557"
                           yFract="0.9893747"
                           z3="0.01739"
                           zFract="0.0024011"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03771"
                           xFract="0.00520675"
                           y3="1.82676"
                           yFract="0.25222699"
                           z3="1.90194"
                           zFract="0.26260735"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81864"
                           xFract="0.25110583"
                           y3="7.23802"
                           yFract="0.99937812"
                           z3="1.88483"
                           zFract="0.26024491"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7339"
                           xFract="0.23940549"
                           y3="1.7562"
                           yFract="0.24248453"
                           z3="7.21244"
                           zFract="0.9958462"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02601"
                           xFract="0.00359129"
                           y3="7.23665"
                           yFract="0.99918896"
                           z3="3.6401"
                           zFract="0.50260103"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1976"
                           xFract="0.99379719"
                           y3="1.80304"
                           yFract="0.24895188"
                           z3="5.43777"
                           zFract="0.75081146"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82645"
                           xFract="0.25218418"
                           y3="0.02047"
                           yFract="0.00282636"
                           z3="5.43726"
                           zFract="0.75074104"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82084"
                           xFract="0.25140959"
                           y3="1.83798"
                           yFract="0.25377617"
                           z3="3.65996"
                           zFract="0.50534316"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19585"
                           xFract="0.99355556"
                           y3="3.6061"
                           yFract="0.49790653"
                           z3="7.1957"
                           zFract="0.99353485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04789"
                           xFract="0.00661234"
                           y3="5.31322"
                           yFract="0.73361441"
                           z3="1.81994"
                           zFract="0.25128533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85222"
                           xFract="0.25574234"
                           y3="3.6079"
                           yFract="0.49815506"
                           z3="1.77085"
                           zFract="0.2445073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85229"
                           xFract="0.255752"
                           y3="5.46851"
                           yFract="0.75505583"
                           z3="7.2287"
                           zFract="0.99809127"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18834"
                           xFract="0.99251863"
                           y3="3.60639"
                           yFract="0.49794657"
                           z3="3.64687"
                           zFract="0.50353578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15135"
                           xFract="0.98741129"
                           y3="5.41622"
                           yFract="0.74783598"
                           z3="5.44984"
                           zFract="0.752478"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7736"
                           xFract="0.244887"
                           y3="3.58749"
                           yFract="0.49533698"
                           z3="5.35981"
                           zFract="0.74004725"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72047"
                           xFract="0.23755116"
                           y3="5.39089"
                           yFract="0.74433858"
                           z3="3.64954"
                           zFract="0.50390444"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61997"
                           xFract="0.49982161"
                           y3="7.23231"
                           yFract="0.99858972"
                           z3="7.19766"
                           zFract="0.99380547"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63723"
                           xFract="0.50220476"
                           y3="1.85254"
                           yFract="0.25578652"
                           z3="1.77959"
                           zFract="0.24571406"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52581"
                           xFract="0.76296744"
                           y3="0.04219"
                           yFract="0.00582532"
                           z3="1.82527"
                           zFract="0.25202126"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44138"
                           xFract="0.7513099"
                           y3="1.77805"
                           yFract="0.24550143"
                           z3="0.07117"
                           zFract="0.00982668"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67841"
                           xFract="0.50789062"
                           y3="0.04459"
                           yFract="0.00615669"
                           z3="3.58772"
                           zFract="0.49536874"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57705"
                           xFract="0.4938955"
                           y3="1.81437"
                           yFract="0.25051626"
                           z3="5.48807"
                           zFract="0.75775655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37367"
                           xFract="0.74196095"
                           y3="0.00901"
                           yFract="0.00124404"
                           z3="5.46117"
                           zFract="0.75404238"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41311"
                           xFract="0.74740657"
                           y3="1.82837"
                           yFract="0.25244928"
                           z3="3.58863"
                           zFract="0.49549439"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64591"
                           xFract="0.50340323"
                           y3="3.61047"
                           yFract="0.49850991"
                           z3="0.00199"
                           zFract="0.00027477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68312"
                           xFract="0.50854095"
                           y3="5.51654"
                           yFract="0.7616875"
                           z3="1.75852"
                           zFract="0.24280486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38094"
                           xFract="0.74296475"
                           y3="3.60827"
                           yFract="0.49820615"
                           z3="1.81779"
                           zFract="0.25098847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43308"
                           xFract="0.75016389"
                           y3="5.47717"
                           yFract="0.75625155"
                           z3="0.0527"
                           zFract="0.00727647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6178"
                           xFract="0.49952199"
                           y3="3.70738"
                           yFract="0.51189061"
                           z3="3.59983"
                           zFract="0.49704081"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63676"
                           xFract="0.50213986"
                           y3="5.40289"
                           yFract="0.74599546"
                           z3="5.37493"
                           zFract="0.74213492"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46348"
                           xFract="0.75436132"
                           y3="3.56057"
                           yFract="0.49162005"
                           z3="5.40014"
                           zFract="0.74561575"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50581"
                           xFract="0.76020597"
                           y3="5.51424"
                           yFract="0.76136993"
                           z3="3.56224"
                           zFract="0.49185063"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;s4;s2s7;s6;s1s3s5;s2s8s10;;s6;s9s13;s4s8s12;s3s5s10s11s15;s12;s8s11;s18;s18s19;s7s8s18s19;s4s7s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s18s20;s3s11s25;s13s18s20s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s29;s6s9s13s14s22s24s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.227">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23956"
                           xFract="0.99959075"
                           y3="7.16457"
                           yFract="0.98923663"
                           z3="0.02297"
                           zFract="0.00317155"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02911"
                           xFract="0.00401932"
                           y3="1.82287"
                           yFract="0.25168988"
                           z3="1.9060"
                           zFract="0.26316792"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81959"
                           xFract="0.251237"
                           y3="7.24201"
                           yFract="0.99992903"
                           z3="1.88009"
                           zFract="0.25959044"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72784"
                           xFract="0.23856876"
                           y3="1.75629"
                           yFract="0.24249695"
                           z3="7.21822"
                           zFract="0.99664426"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02549"
                           xFract="0.00351949"
                           y3="0.00134"
                           yFract="0.00018502"
                           z3="3.63761"
                           zFract="0.50225722"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19724"
                           xFract="0.99374748"
                           y3="1.80375"
                           yFract="0.24904992"
                           z3="5.43713"
                           zFract="0.75072309"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82168"
                           xFract="0.25152557"
                           y3="0.02464"
                           yFract="0.00340213"
                           z3="5.43908"
                           zFract="0.75099233"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82322"
                           xFract="0.25173821"
                           y3="1.8478"
                           yFract="0.25513205"
                           z3="3.6559"
                           zFract="0.50478259"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1938"
                           xFract="0.99327251"
                           y3="3.61373"
                           yFract="0.49896003"
                           z3="7.19216"
                           zFract="0.99304607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0460"
                           xFract="0.00635138"
                           y3="5.31741"
                           yFract="0.73419294"
                           z3="1.82124"
                           zFract="0.25146482"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84422"
                           xFract="0.25463775"
                           y3="3.60839"
                           yFract="0.49822272"
                           z3="1.77784"
                           zFract="0.24547243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84783"
                           xFract="0.25513619"
                           y3="5.46966"
                           yFract="0.75521462"
                           z3="7.22333"
                           zFract="0.99734982"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18975"
                           xFract="0.99271331"
                           y3="3.61527"
                           yFract="0.49917266"
                           z3="3.65104"
                           zFract="0.50411155"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15629"
                           xFract="0.98809338"
                           y3="5.41168"
                           yFract="0.74720912"
                           z3="5.45033"
                           zFract="0.75254566"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77003"
                           xFract="0.24439408"
                           y3="3.58085"
                           yFract="0.49442018"
                           z3="5.34675"
                           zFract="0.73824402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71421"
                           xFract="0.23668682"
                           y3="5.37873"
                           yFract="0.7426596"
                           z3="3.65764"
                           zFract="0.50502283"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6259"
                           xFract="0.50064038"
                           y3="7.23089"
                           yFract="0.99839365"
                           z3="7.19796"
                           zFract="0.9938469"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6375"
                           xFract="0.50224204"
                           y3="1.85272"
                           yFract="0.25581137"
                           z3="1.77284"
                           zFract="0.24478207"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5356"
                           xFract="0.76431918"
                           y3="0.0402"
                           yFract="0.00555055"
                           z3="1.83273"
                           zFract="0.25305128"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4399"
                           xFract="0.75110555"
                           y3="1.77665"
                           yFract="0.24530813"
                           z3="0.06931"
                           zFract="0.00956987"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68658"
                           xFract="0.50901868"
                           y3="0.04541"
                           yFract="0.00626991"
                           z3="3.58132"
                           zFract="0.49448507"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58125"
                           xFract="0.49447541"
                           y3="1.8174"
                           yFract="0.25093462"
                           z3="5.49016"
                           zFract="0.75804512"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37803"
                           xFract="0.74256295"
                           y3="0.01304"
                           yFract="0.00180048"
                           z3="5.45804"
                           zFract="0.75361021"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41845"
                           xFract="0.74814388"
                           y3="1.82004"
                           yFract="0.25129913"
                           z3="3.58613"
                           zFract="0.4951492"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65136"
                           xFract="0.50415573"
                           y3="3.60655"
                           yFract="0.49796866"
                           z3="7.24227"
                           zFract="0.99996493"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68274"
                           xFract="0.50848848"
                           y3="5.5128"
                           yFract="0.76117111"
                           z3="1.75564"
                           zFract="0.24240721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37654"
                           xFract="0.74235722"
                           y3="3.6070"
                           yFract="0.4980308"
                           z3="1.81206"
                           zFract="0.25019731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43455"
                           xFract="0.75036686"
                           y3="5.48948"
                           yFract="0.75795123"
                           z3="0.05753"
                           zFract="0.00794336"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61733"
                           xFract="0.4994571"
                           y3="3.70295"
                           yFract="0.51127894"
                           z3="3.60198"
                           zFract="0.49733767"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64187"
                           xFract="0.50284542"
                           y3="5.40752"
                           yFract="0.74663474"
                           z3="5.37277"
                           zFract="0.74183669"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45805"
                           xFract="0.75361159"
                           y3="3.55112"
                           yFract="0.49031525"
                           z3="5.40638"
                           zFract="0.74647733"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51142"
                           xFract="0.76098056"
                           y3="5.5051"
                           yFract="0.76010794"
                           z3="3.56845"
                           zFract="0.49270807"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s4s5;s2s5s7;s6;s3;s2s8s10;;s6;s9s13;s4s8s12;s3s10s11s15;s12;s8s11;s18;s18s19;s7s8s18s19;s4s7s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s12s15s22;s3s11;s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.228">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23312"
                           xFract="0.99870156"
                           y3="7.16406"
                           yFract="0.98916621"
                           z3="0.02851"
                           zFract="0.00393647"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02057"
                           xFract="0.00284017"
                           y3="1.81915"
                           yFract="0.25117625"
                           z3="1.90933"
                           zFract="0.26362771"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82054"
                           xFract="0.25136817"
                           y3="0.00344"
                           yFract="0.00047497"
                           z3="1.87499"
                           zFract="0.25888627"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72205"
                           xFract="0.23776932"
                           y3="1.75676"
                           yFract="0.24256185"
                           z3="7.22443"
                           zFract="0.9975017"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02499"
                           xFract="0.00345045"
                           y3="0.00866"
                           yFract="0.00119572"
                           z3="3.63538"
                           zFract="0.50194932"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19701"
                           xFract="0.99371573"
                           y3="1.80405"
                           yFract="0.24909134"
                           z3="5.43647"
                           zFract="0.75063196"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81676"
                           xFract="0.25084625"
                           y3="0.02839"
                           yFract="0.0039199"
                           z3="5.44053"
                           zFract="0.75119254"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82581"
                           xFract="0.25209582"
                           y3="1.8573"
                           yFract="0.25644375"
                           z3="3.65144"
                           zFract="0.50416678"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19212"
                           xFract="0.99304055"
                           y3="3.62137"
                           yFract="0.50001491"
                           z3="7.18911"
                           zFract="0.99262495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04397"
                           xFract="0.00607109"
                           y3="5.32218"
                           yFract="0.73485155"
                           z3="1.82219"
                           zFract="0.25159599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83614"
                           xFract="0.25352211"
                           y3="3.60897"
                           yFract="0.4983028"
                           z3="1.78483"
                           zFract="0.24643757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84319"
                           xFract="0.25449553"
                           y3="5.47028"
                           yFract="0.75530022"
                           z3="7.21786"
                           zFract="0.99659456"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1913"
                           xFract="0.99292733"
                           y3="3.62404"
                           yFract="0.50038357"
                           z3="3.65491"
                           zFract="0.50464589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16169"
                           xFract="0.98883897"
                           y3="5.40739"
                           yFract="0.74661679"
                           z3="5.45085"
                           zFract="0.75261746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76669"
                           xFract="0.24393292"
                           y3="3.57463"
                           yFract="0.49356136"
                           z3="5.33473"
                           zFract="0.73658437"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70867"
                           xFract="0.2359219"
                           y3="5.36706"
                           yFract="0.74104829"
                           z3="3.66556"
                           zFract="0.50611638"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63167"
                           xFract="0.50143707"
                           y3="7.22971"
                           yFract="0.99823073"
                           z3="7.19874"
                           zFract="0.99395459"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63729"
                           xFract="0.50221304"
                           y3="1.85235"
                           yFract="0.25576028"
                           z3="1.76629"
                           zFract="0.24387769"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54494"
                           xFract="0.76560879"
                           y3="0.03799"
                           yFract="0.00524541"
                           z3="1.84006"
                           zFract="0.25406336"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43864"
                           xFract="0.75093158"
                           y3="1.77538"
                           yFract="0.24513277"
                           z3="0.06698"
                           zFract="0.00924816"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69422"
                           xFract="0.51007356"
                           y3="0.04595"
                           yFract="0.00634447"
                           z3="3.57518"
                           zFract="0.4936373"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58582"
                           xFract="0.4951064"
                           y3="1.8206"
                           yFract="0.25137645"
                           z3="5.49181"
                           zFract="0.75827294"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38282"
                           xFract="0.74322432"
                           y3="0.01713"
                           yFract="0.0023652"
                           z3="5.45464"
                           zFract="0.75314076"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42364"
                           xFract="0.74886048"
                           y3="1.81167"
                           yFract="0.25014346"
                           z3="3.58404"
                           zFract="0.49486063"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65651"
                           xFract="0.50486681"
                           y3="3.60294"
                           yFract="0.49747022"
                           z3="7.23968"
                           zFract="0.99960732"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6818"
                           xFract="0.50835869"
                           y3="5.5087"
                           yFract="0.760605"
                           z3="1.75337"
                           zFract="0.24209378"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37264"
                           xFract="0.74181874"
                           y3="3.60603"
                           yFract="0.49789687"
                           z3="1.8063"
                           zFract="0.249402"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4360"
                           xFract="0.75056707"
                           y3="5.50121"
                           yFract="0.75957083"
                           z3="0.0619"
                           zFract="0.00854674"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6170"
                           xFract="0.49941153"
                           y3="3.69811"
                           yFract="0.51061067"
                           z3="3.6041"
                           zFract="0.49763038"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64698"
                           xFract="0.50355097"
                           y3="5.41227"
                           yFract="0.74729059"
                           z3="5.37088"
                           zFract="0.74157573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45189"
                           xFract="0.75276105"
                           y3="3.54212"
                           yFract="0.48907259"
                           z3="5.41287"
                           zFract="0.74737343"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51642"
                           xFract="0.76167093"
                           y3="5.49545"
                           yFract="0.75877553"
                           z3="3.57496"
                           zFract="0.49360692"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s4s5;s2s3s5s7;s6;;s2s8s10;;s6;s9s13;s4s8s12;s10s11s15;s12;s3s8s11;s18;s18s19;s3s7s8s18s19;s4s7s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s12s15s22;s11;s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.229">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22696"
                           xFract="0.99785103"
                           y3="7.16408"
                           yFract="0.98916897"
                           z3="0.03396"
                           zFract="0.00468897"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01214"
                           xFract="0.00167621"
                           y3="1.8157"
                           yFract="0.25069989"
                           z3="1.9119"
                           zFract="0.26398256"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82152"
                           xFract="0.25150348"
                           y3="0.00733"
                           yFract="0.00101208"
                           z3="1.86956"
                           zFract="0.25813653"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71656"
                           xFract="0.2370113"
                           y3="1.75763"
                           yFract="0.24268197"
                           z3="7.23103"
                           zFract="0.99841298"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02456"
                           xFract="0.00339108"
                           y3="0.0160"
                           yFract="0.00220917"
                           z3="3.63344"
                           zFract="0.50168146"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19692"
                           xFract="0.9937033"
                           y3="1.80393"
                           yFract="0.24907477"
                           z3="5.43579"
                           zFract="0.75053807"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81172"
                           xFract="0.25015036"
                           y3="0.03176"
                           yFract="0.00438521"
                           z3="5.44161"
                           zFract="0.75134166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82861"
                           xFract="0.25248242"
                           y3="1.86637"
                           yFract="0.25769607"
                           z3="3.64657"
                           zFract="0.50349436"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19083"
                           xFract="0.99286243"
                           y3="3.62898"
                           yFract="0.50106565"
                           z3="7.18657"
                           zFract="0.99227424"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04181"
                           xFract="0.00577285"
                           y3="5.32751"
                           yFract="0.73558748"
                           z3="1.8228"
                           zFract="0.25168022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82799"
                           xFract="0.25239682"
                           y3="3.60964"
                           yFract="0.49839531"
                           z3="1.79175"
                           zFract="0.24739304"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83841"
                           xFract="0.25383554"
                           y3="5.47038"
                           yFract="0.75531403"
                           z3="7.21232"
                           zFract="0.99582963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19288"
                           xFract="0.99314548"
                           y3="3.6326"
                           yFract="0.50156548"
                           z3="3.65842"
                           zFract="0.50513053"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16751"
                           xFract="0.98964256"
                           y3="5.40341"
                           yFract="0.74606726"
                           z3="5.45145"
                           zFract="0.7527003"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76363"
                           xFract="0.24351041"
                           y3="3.56882"
                           yFract="0.49275915"
                           z3="5.32393"
                           zFract="0.73509318"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7039"
                           xFract="0.23526329"
                           y3="5.35601"
                           yFract="0.73952258"
                           z3="3.67325"
                           zFract="0.50717816"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63724"
                           xFract="0.50220614"
                           y3="7.2288"
                           yFract="0.99810508"
                           z3="7.19998"
                           zFract="0.9941258"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63661"
                           xFract="0.50211915"
                           y3="1.85142"
                           yFract="0.25563188"
                           z3="1.75997"
                           zFract="0.24300506"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55373"
                           xFract="0.76682245"
                           y3="0.03552"
                           yFract="0.00490437"
                           z3="1.84723"
                           zFract="0.25505335"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43765"
                           xFract="0.75079489"
                           y3="1.7742"
                           yFract="0.24496985"
                           z3="0.06419"
                           zFract="0.00886293"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70129"
                           xFract="0.51104974"
                           y3="0.04618"
                           yFract="0.00637623"
                           z3="3.56929"
                           zFract="0.49282405"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5907"
                           xFract="0.4957802"
                           y3="1.82388"
                           yFract="0.25182933"
                           z3="5.49303"
                           zFract="0.75844139"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38804"
                           xFract="0.74394507"
                           y3="0.02125"
                           yFract="0.00293406"
                           z3="5.45096"
                           zFract="0.75263265"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42867"
                           xFract="0.74955499"
                           y3="1.80337"
                           yFract="0.24899745"
                           z3="3.58236"
                           zFract="0.49462867"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66129"
                           xFract="0.5055268"
                           y3="3.59968"
                           yFract="0.4970201"
                           z3="7.23674"
                           zFract="0.99920138"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68028"
                           xFract="0.50814882"
                           y3="5.50424"
                           yFract="0.7599892"
                           z3="1.75172"
                           zFract="0.24186596"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3693"
                           xFract="0.74135757"
                           y3="3.60537"
                           yFract="0.49780574"
                           z3="1.80056"
                           zFract="0.24860946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43741"
                           xFract="0.75076175"
                           y3="5.51229"
                           yFract="0.76110069"
                           z3="0.06577"
                           zFract="0.00908109"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61688"
                           xFract="0.49939496"
                           y3="3.69288"
                           yFract="0.50988854"
                           z3="3.60616"
                           zFract="0.49791482"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65206"
                           xFract="0.50425238"
                           y3="5.41714"
                           yFract="0.747963"
                           z3="5.36925"
                           zFract="0.74135067"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44503"
                           xFract="0.75181387"
                           y3="3.53363"
                           yFract="0.48790035"
                           z3="5.41957"
                           zFract="0.74829852"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52078"
                           xFract="0.76227293"
                           y3="5.48532"
                           yFract="0.75737685"
                           z3="3.58178"
                           zFract="0.49454859"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s4s5;s2s3s5s7;s6;;s2s8s10;;s6;s9s13;s4s8s12;s10s11s15;s12;s3s8s11;s18;s18s19;s3s7s8s18s19;s4s7s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s12s22;s11;s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.230">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22114"
                           xFract="0.99704744"
                           y3="7.16465"
                           yFract="0.98924767"
                           z3="0.03928"
                           zFract="0.00542352"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00388"
                           xFract="0.00053572"
                           y3="1.81259"
                           yFract="0.25027049"
                           z3="1.91369"
                           zFract="0.26422971"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82253"
                           xFract="0.25164294"
                           y3="0.01112"
                           yFract="0.00153538"
                           z3="1.86387"
                           zFract="0.25735089"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71138"
                           xFract="0.23629608"
                           y3="1.75892"
                           yFract="0.24286009"
                           z3="7.23798"
                           zFract="0.99937259"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0243"
                           xFract="0.00335518"
                           y3="0.0233"
                           yFract="0.00321711"
                           z3="3.63185"
                           zFract="0.50146192"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1970"
                           xFract="0.99371435"
                           y3="1.80342"
                           yFract="0.24900435"
                           z3="5.4351"
                           zFract="0.7504428"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80662"
                           xFract="0.24944619"
                           y3="0.03477"
                           yFract="0.00480081"
                           z3="5.4423"
                           zFract="0.75143693"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83161"
                           xFract="0.25289664"
                           y3="1.87489"
                           yFract="0.25887246"
                           z3="3.64125"
                           zFract="0.50275981"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18992"
                           xFract="0.99273679"
                           y3="3.63653"
                           yFract="0.5021081"
                           z3="7.18458"
                           zFract="0.99199947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03955"
                           xFract="0.0054608"
                           y3="5.3334"
                           yFract="0.73640074"
                           z3="1.82308"
                           zFract="0.25171888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81979"
                           xFract="0.25126461"
                           y3="3.61042"
                           yFract="0.49850301"
                           z3="1.79853"
                           zFract="0.24832917"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83354"
                           xFract="0.25316312"
                           y3="5.46993"
                           yFract="0.7552519"
                           z3="7.20672"
                           zFract="0.99505642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19439"
                           xFract="0.99335397"
                           y3="3.64082"
                           yFract="0.50270044"
                           z3="3.66154"
                           zFract="0.50556132"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17368"
                           xFract="0.99049447"
                           y3="5.39979"
                           yFract="0.74556743"
                           z3="5.45216"
                           zFract="0.75279833"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76089"
                           xFract="0.24313209"
                           y3="3.56342"
                           yFract="0.49201356"
                           z3="5.31449"
                           zFract="0.73378977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69994"
                           xFract="0.23471652"
                           y3="5.34575"
                           yFract="0.73810594"
                           z3="3.68064"
                           zFract="0.50819852"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64256"
                           xFract="0.50294069"
                           y3="7.22816"
                           yFract="0.99801671"
                           z3="7.20164"
                           zFract="0.99435501"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63546"
                           xFract="0.50196037"
                           y3="1.84994"
                           yFract="0.25542753"
                           z3="1.75392"
                           zFract="0.24216972"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5619"
                           xFract="0.76795051"
                           y3="0.03276"
                           yFract="0.00452328"
                           z3="1.85423"
                           zFract="0.25601986"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43696"
                           xFract="0.75069962"
                           y3="1.7731"
                           yFract="0.24481797"
                           z3="0.06099"
                           zFract="0.0084211"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70772"
                           xFract="0.51193755"
                           y3="0.04608"
                           yFract="0.00636242"
                           z3="3.56369"
                           zFract="0.49205084"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59581"
                           xFract="0.49648576"
                           y3="1.82718"
                           yFract="0.25228498"
                           z3="5.49379"
                           zFract="0.75854633"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39367"
                           xFract="0.74472242"
                           y3="0.02539"
                           yFract="0.00350568"
                           z3="5.4470"
                           zFract="0.75208588"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4335"
                           xFract="0.75022188"
                           y3="1.79526"
                           yFract="0.24787767"
                           z3="3.58112"
                           zFract="0.49445746"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66562"
                           xFract="0.50612466"
                           y3="3.59684"
                           yFract="0.49662797"
                           z3="7.23348"
                           zFract="0.99875126"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67816"
                           xFract="0.5078561"
                           y3="5.49943"
                           yFract="0.75932506"
                           z3="1.7507"
                           zFract="0.24172512"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36654"
                           xFract="0.74097649"
                           y3="3.60502"
                           yFract="0.49775741"
                           z3="1.79489"
                           zFract="0.24782659"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43876"
                           xFract="0.75094815"
                           y3="5.52267"
                           yFract="0.76253389"
                           z3="0.06911"
                           zFract="0.00954225"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61701"
                           xFract="0.49941291"
                           y3="3.68728"
                           yFract="0.50911533"
                           z3="3.60814"
                           zFract="0.4981882"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65708"
                           xFract="0.50494551"
                           y3="5.42211"
                           yFract="0.74864923"
                           z3="5.36788"
                           zFract="0.74116151"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43756"
                           xFract="0.75078246"
                           y3="3.52568"
                           yFract="0.48680267"
                           z3="5.42641"
                           zFract="0.74924294"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52446"
                           xFract="0.76278104"
                           y3="5.47474"
                           yFract="0.75591603"
                           z3="3.58887"
                           zFract="0.49552753"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s4s5;s2s3s5s7;s6;;s2s8s10;;s6;s9s13;s4s8s12;s10s11s15;s12;s3s8s11;s18;s18s19;s3s7s8s18s19;s4s7s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s12s22;s11;s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.231">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21572"
                           xFract="0.99629908"
                           y3="7.1658"
                           yFract="0.98940646"
                           z3="0.04443"
                           zFract="0.0061346"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23836"
                           xFract="0.99942506"
                           y3="1.80991"
                           yFract="0.24990045"
                           z3="1.91466"
                           zFract="0.26436364"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82358"
                           xFract="0.25178791"
                           y3="0.01477"
                           yFract="0.00203934"
                           z3="1.85793"
                           zFract="0.25653073"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7065"
                           xFract="0.23562228"
                           y3="1.76064"
                           yFract="0.24309757"
                           z3="0.00273"
                           zFract="0.00037694"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02427"
                           xFract="0.00335104"
                           y3="0.03048"
                           yFract="0.00420848"
                           z3="3.63063"
                           zFract="0.50129347"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19726"
                           xFract="0.99375025"
                           y3="1.80255"
                           yFract="0.24888423"
                           z3="5.43443"
                           zFract="0.75035029"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80149"
                           xFract="0.24873787"
                           y3="0.03745"
                           yFract="0.00517085"
                           z3="5.44261"
                           zFract="0.75147973"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83482"
                           xFract="0.25333986"
                           y3="1.88275"
                           yFract="0.25995772"
                           z3="3.63544"
                           zFract="0.5019576"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18938"
                           xFract="0.99266223"
                           y3="3.64396"
                           yFract="0.50313399"
                           z3="7.18314"
                           zFract="0.99180065"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0372"
                           xFract="0.00513633"
                           y3="5.33983"
                           yFract="0.73728855"
                           z3="1.82306"
                           zFract="0.25171611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81157"
                           xFract="0.25012965"
                           y3="3.61131"
                           yFract="0.49862589"
                           z3="1.80513"
                           zFract="0.24924046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82861"
                           xFract="0.25248242"
                           y3="5.46894"
                           yFract="0.75511521"
                           z3="7.20105"
                           zFract="0.99427354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1957"
                           xFract="0.99353485"
                           y3="3.64858"
                           yFract="0.50377189"
                           z3="3.66423"
                           zFract="0.50593274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18015"
                           xFract="0.99138781"
                           y3="5.39658"
                           yFract="0.74512421"
                           z3="5.45299"
                           zFract="0.75291293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75853"
                           xFract="0.24280624"
                           y3="3.55841"
                           yFract="0.49132181"
                           z3="5.30657"
                           zFract="0.73269623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69686"
                           xFract="0.23429125"
                           y3="5.3364"
                           yFract="0.73681496"
                           z3="3.68767"
                           zFract="0.50916918"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64757"
                           xFract="0.50363244"
                           y3="7.22779"
                           yFract="0.99796563"
                           z3="7.2037"
                           zFract="0.99463944"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63383"
                           xFract="0.50173531"
                           y3="1.8479"
                           yFract="0.25514586"
                           z3="1.74815"
                           zFract="0.24137304"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56937"
                           xFract="0.76898192"
                           y3="0.02967"
                           yFract="0.00409664"
                           z3="1.86105"
                           zFract="0.25696152"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4366"
                           xFract="0.75064991"
                           y3="1.77205"
                           yFract="0.24467299"
                           z3="0.05739"
                           zFract="0.00792403"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71347"
                           xFract="0.51273147"
                           y3="0.04564"
                           yFract="0.00630167"
                           z3="3.55836"
                           zFract="0.49131491"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60108"
                           xFract="0.4972134"
                           y3="1.83041"
                           yFract="0.25273095"
                           z3="5.49408"
                           zFract="0.75858637"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39972"
                           xFract="0.74555776"
                           y3="0.02949"
                           yFract="0.00407178"
                           z3="5.44276"
                           zFract="0.75150044"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4381"
                           xFract="0.75085702"
                           y3="1.78743"
                           yFract="0.24679656"
                           z3="3.58033"
                           zFract="0.49434838"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66942"
                           xFract="0.50664934"
                           y3="3.59447"
                           yFract="0.49630074"
                           z3="7.22991"
                           zFract="0.99825834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67543"
                           xFract="0.50747916"
                           y3="5.49426"
                           yFract="0.75861122"
                           z3="1.75034"
                           zFract="0.24167542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36439"
                           xFract="0.74067963"
                           y3="3.60498"
                           yFract="0.49775189"
                           z3="1.78932"
                           zFract="0.24705752"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44002"
                           xFract="0.75112212"
                           y3="5.53227"
                           yFract="0.76385939"
                           z3="0.07189"
                           zFract="0.0099261"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61743"
                           xFract="0.4994709"
                           y3="3.68133"
                           yFract="0.50829379"
                           z3="3.61003"
                           zFract="0.49844916"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66205"
                           xFract="0.50563174"
                           y3="5.42719"
                           yFract="0.74935064"
                           z3="5.36679"
                           zFract="0.74101101"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42952"
                           xFract="0.74967235"
                           y3="3.51833"
                           yFract="0.48578783"
                           z3="5.43335"
                           zFract="0.75020117"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52743"
                           xFract="0.76319112"
                           y3="5.46376"
                           yFract="0.75439999"
                           z3="3.59624"
                           zFract="0.49654513"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s9s13;s8;s10s11s15;s12;s3s4s8s11;s2s18;s2s18s19;s3s7s8s18s19;s7s8s15s21;s6s21s22;s2s6s13s18s19s21s22s23;s12s22;s11;s2s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.232">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21076"
                           xFract="0.99561424"
                           y3="7.16756"
                           yFract="0.98964946"
                           z3="0.04935"
                           zFract="0.00681392"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23057"
                           xFract="0.99834947"
                           y3="1.80774"
                           yFract="0.24960083"
                           z3="1.91478"
                           zFract="0.26438021"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82468"
                           xFract="0.25193979"
                           y3="0.01825"
                           yFract="0.00251984"
                           z3="1.85179"
                           zFract="0.25568296"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70194"
                           xFract="0.23499266"
                           y3="1.76283"
                           yFract="0.24339995"
                           z3="0.01028"
                           zFract="0.00141939"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02455"
                           xFract="0.0033897"
                           y3="0.03746"
                           yFract="0.00517223"
                           z3="3.62983"
                           zFract="0.50118301"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19771"
                           xFract="0.99381238"
                           y3="1.80135"
                           yFract="0.24871854"
                           z3="5.43378"
                           zFract="0.75026054"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79636"
                           xFract="0.24802955"
                           y3="0.03983"
                           yFract="0.00549946"
                           z3="5.44253"
                           zFract="0.75146869"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83822"
                           xFract="0.25380931"
                           y3="1.88985"
                           yFract="0.26093804"
                           z3="3.62912"
                           zFract="0.50108498"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18922"
                           xFract="0.99264013"
                           y3="3.65125"
                           yFract="0.50414055"
                           z3="7.18228"
                           zFract="0.99168191"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0348"
                           xFract="0.00480495"
                           y3="5.34679"
                           yFract="0.73824954"
                           z3="1.82276"
                           zFract="0.25167469"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80334"
                           xFract="0.24899331"
                           y3="3.61232"
                           yFract="0.49876535"
                           z3="1.81149"
                           zFract="0.25011861"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82367"
                           xFract="0.25180034"
                           y3="5.46741"
                           yFract="0.75490395"
                           z3="7.19535"
                           zFract="0.99348652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19673"
                           xFract="0.99367707"
                           y3="3.65577"
                           yFract="0.50476464"
                           z3="3.66644"
                           zFract="0.50623788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18687"
                           xFract="0.99231566"
                           y3="5.39384"
                           yFract="0.74474589"
                           z3="5.45399"
                           zFract="0.75305101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75658"
                           xFract="0.24253699"
                           y3="3.55377"
                           yFract="0.49068115"
                           z3="5.3003"
                           zFract="0.73183051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69472"
                           xFract="0.23399577"
                           y3="5.3281"
                           yFract="0.73566895"
                           z3="3.6943"
                           zFract="0.51008461"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65224"
                           xFract="0.50427724"
                           y3="7.22772"
                           yFract="0.99795596"
                           z3="7.20615"
                           zFract="0.99497772"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63175"
                           xFract="0.50144811"
                           y3="1.84533"
                           yFract="0.25479101"
                           z3="1.74267"
                           zFract="0.24061639"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57603"
                           xFract="0.76990149"
                           y3="0.02619"
                           yFract="0.00361614"
                           z3="1.86766"
                           zFract="0.25787419"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43659"
                           xFract="0.75064853"
                           y3="1.77105"
                           yFract="0.24453492"
                           z3="0.05343"
                           zFract="0.00737726"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71848"
                           xFract="0.51342322"
                           y3="0.04483"
                           yFract="0.00618983"
                           z3="3.55333"
                           zFract="0.4906204"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60644"
                           xFract="0.49795348"
                           y3="1.8335"
                           yFract="0.2531576"
                           z3="5.49389"
                           zFract="0.75856014"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40619"
                           xFract="0.7464511"
                           y3="0.03354"
                           yFract="0.00463098"
                           z3="5.43824"
                           zFract="0.75087635"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44244"
                           xFract="0.75145626"
                           y3="1.7800"
                           yFract="0.24577067"
                           z3="3.58002"
                           zFract="0.49430558"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67262"
                           xFract="0.50709117"
                           y3="3.59262"
                           yFract="0.4960453"
                           z3="7.22607"
                           zFract="0.99772814"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67207"
                           xFract="0.50701523"
                           y3="5.48873"
                           yFract="0.75784768"
                           z3="1.75064"
                           zFract="0.24171684"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36287"
                           xFract="0.74046976"
                           y3="3.60525"
                           yFract="0.49778917"
                           z3="1.78387"
                           zFract="0.24630502"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44118"
                           xFract="0.75128229"
                           y3="5.54103"
                           yFract="0.76506892"
                           z3="0.07407"
                           zFract="0.0102271"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6182"
                           xFract="0.49957722"
                           y3="3.67503"
                           yFract="0.50742393"
                           z3="3.6118"
                           zFract="0.49869355"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66694"
                           xFract="0.50630692"
                           y3="5.43238"
                           yFract="0.75006724"
                           z3="5.36596"
                           zFract="0.74089641"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42101"
                           xFract="0.74849735"
                           y3="3.51161"
                           yFract="0.48485997"
                           z3="5.44035"
                           zFract="0.75116769"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52965"
                           xFract="0.76349764"
                           y3="5.45241"
                           yFract="0.75283285"
                           z3="3.60386"
                           zFract="0.49759725"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s9s13;s8;s10s11s15;s12;s3s4s8s11;s2s18;s2s18s19;s3s8s18s19;s7s8s15s21;s6s21s22;s2s6s13s18s19s21s22s23;s12s22;s11;s2s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.233">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20633"
                           xFract="0.99500257"
                           y3="7.16999"
                           yFract="0.98998498"
                           z3="0.0540"
                           zFract="0.00745596"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22308"
                           xFract="0.9973153"
                           y3="1.80615"
                           yFract="0.24938129"
                           z3="1.91403"
                           zFract="0.26427665"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82583"
                           xFract="0.25209858"
                           y3="0.02153"
                           yFract="0.00297272"
                           z3="1.84548"
                           zFract="0.25481172"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6977"
                           xFract="0.23440723"
                           y3="1.76548"
                           yFract="0.24376585"
                           z3="0.01808"
                           zFract="0.00249637"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02521"
                           xFract="0.00348083"
                           y3="0.04416"
                           yFract="0.00609732"
                           z3="3.62949"
                           zFract="0.50113607"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19839"
                           xFract="0.99390627"
                           y3="1.79986"
                           yFract="0.24851281"
                           z3="5.43317"
                           zFract="0.75017632"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79129"
                           xFract="0.24732952"
                           y3="0.04194"
                           yFract="0.0057908"
                           z3="5.44207"
                           zFract="0.75140517"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84182"
                           xFract="0.25430637"
                           y3="1.8961"
                           yFract="0.261801"
                           z3="3.62226"
                           zFract="0.5001378"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18942"
                           xFract="0.99266775"
                           y3="3.65839"
                           yFract="0.50512639"
                           z3="7.18202"
                           zFract="0.99164601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03236"
                           xFract="0.00446806"
                           y3="5.35429"
                           yFract="0.73928509"
                           z3="1.82221"
                           zFract="0.25159875"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79511"
                           xFract="0.24785696"
                           y3="3.61348"
                           yFract="0.49892551"
                           z3="1.81756"
                           zFract="0.25095671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81875"
                           xFract="0.25112102"
                           y3="5.46532"
                           yFract="0.75461538"
                           z3="7.1896"
                           zFract="0.9926926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19737"
                           xFract="0.99376543"
                           y3="3.66228"
                           yFract="0.5056635"
                           z3="3.66816"
                           zFract="0.50647537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19379"
                           xFract="0.99327113"
                           y3="5.3916"
                           yFract="0.74443661"
                           z3="5.45517"
                           zFract="0.75321393"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75508"
                           xFract="0.24232988"
                           y3="3.54947"
                           yFract="0.49008743"
                           z3="5.29581"
                           zFract="0.73121056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69357"
                           xFract="0.23383699"
                           y3="5.32097"
                           yFract="0.73468448"
                           z3="3.70045"
                           zFract="0.51093376"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65652"
                           xFract="0.50486819"
                           y3="7.22792"
                           yFract="0.99798358"
                           z3="7.20896"
                           zFract="0.9953657"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62924"
                           xFract="0.50110155"
                           y3="1.84224"
                           yFract="0.25436436"
                           z3="1.73749"
                           zFract="0.23990117"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58182"
                           xFract="0.77070093"
                           y3="0.02228"
                           yFract="0.00307628"
                           z3="1.87407"
                           zFract="0.25875924"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43698"
                           xFract="0.75070238"
                           y3="1.77008"
                           yFract="0.24440099"
                           z3="0.04915"
                           zFract="0.00678631"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72272"
                           xFract="0.51400865"
                           y3="0.04363"
                           yFract="0.00602414"
                           z3="3.54859"
                           zFract="0.48996593"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61181"
                           xFract="0.49869493"
                           y3="1.83635"
                           yFract="0.25355111"
                           z3="5.49321"
                           zFract="0.75846625"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41306"
                           xFract="0.74739966"
                           y3="0.0375"
                           yFract="0.00517775"
                           z3="5.43344"
                           zFract="0.7502136"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44648"
                           xFract="0.75201408"
                           y3="1.77306"
                           yFract="0.24481244"
                           z3="3.58019"
                           zFract="0.49432905"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67515"
                           xFract="0.5074405"
                           y3="3.59134"
                           yFract="0.49586857"
                           z3="7.22198"
                           zFract="0.99716342"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66805"
                           xFract="0.50646018"
                           y3="5.48283"
                           yFract="0.75703305"
                           z3="1.75161"
                           zFract="0.24185077"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3620"
                           xFract="0.74034964"
                           y3="3.60583"
                           yFract="0.49786925"
                           z3="1.77858"
                           zFract="0.24557461"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44221"
                           xFract="0.7514245"
                           y3="5.54892"
                           yFract="0.76615832"
                           z3="0.07563"
                           zFract="0.01044249"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61935"
                           xFract="0.499736"
                           y3="3.6684"
                           yFract="0.5065085"
                           z3="3.61344"
                           zFract="0.49891999"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67175"
                           xFract="0.50697105"
                           y3="5.43768"
                           yFract="0.75079903"
                           z3="5.36541"
                           zFract="0.74082047"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4121"
                           xFract="0.74726711"
                           y3="3.50557"
                           yFract="0.48402601"
                           z3="5.44736"
                           zFract="0.75213558"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53111"
                           xFract="0.76369923"
                           y3="5.44072"
                           yFract="0.75121877"
                           z3="3.61173"
                           zFract="0.49868388"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s9s13;s8;s10s11s15;s12;s3s4s8s11;s2s18;s2s18s19;s3s8s18s19;s7s8s15s21;s6s21s22;s2s6s13s18s19s21s22s23;s12s22;s11;s2s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.234">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20247"
                           xFract="0.99446961"
                           y3="7.17311"
                           yFract="0.99041577"
                           z3="0.05835"
                           zFract="0.00805658"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21591"
                           xFract="0.99632531"
                           y3="1.80521"
                           yFract="0.2492515"
                           z3="1.91238"
                           zFract="0.26404883"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82702"
                           xFract="0.25226289"
                           y3="0.02457"
                           yFract="0.00339246"
                           z3="1.8390"
                           zFract="0.253917"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69378"
                           xFract="0.23386598"
                           y3="1.76864"
                           yFract="0.24420216"
                           z3="0.02608"
                           zFract="0.00360095"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02632"
                           xFract="0.00363409"
                           y3="0.05052"
                           yFract="0.00697547"
                           z3="3.62961"
                           zFract="0.50115264"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19932"
                           xFract="0.99403468"
                           y3="1.79813"
                           yFract="0.24827394"
                           z3="5.43262"
                           zFract="0.75010038"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78629"
                           xFract="0.24663916"
                           y3="0.04381"
                           yFract="0.006049"
                           z3="5.44124"
                           zFract="0.75129057"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8456"
                           xFract="0.25482829"
                           y3="1.90141"
                           yFract="0.26253417"
                           z3="3.61483"
                           zFract="0.49911191"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18998"
                           xFract="0.99274507"
                           y3="3.66532"
                           yFract="0.50608324"
                           z3="7.18236"
                           zFract="0.99169295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02989"
                           xFract="0.00412701"
                           y3="5.36232"
                           yFract="0.74039382"
                           z3="1.82144"
                           zFract="0.25149244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78687"
                           xFract="0.24671924"
                           y3="3.6148"
                           yFract="0.49910777"
                           z3="1.8233"
                           zFract="0.25174925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8139"
                           xFract="0.25045136"
                           y3="5.46269"
                           yFract="0.75425225"
                           z3="7.18383"
                           zFract="0.99189592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19757"
                           xFract="0.99379305"
                           y3="3.66801"
                           yFract="0.50645466"
                           z3="3.66936"
                           zFract="0.50664105"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20088"
                           xFract="0.99425007"
                           y3="5.3899"
                           yFract="0.74420188"
                           z3="5.45656"
                           zFract="0.75340586"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75406"
                           xFract="0.24218905"
                           y3="3.54548"
                           yFract="0.48953652"
                           z3="5.2932"
                           zFract="0.73085018"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69348"
                           xFract="0.23382456"
                           y3="5.31512"
                           yFract="0.73387675"
                           z3="3.70608"
                           zFract="0.51171111"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66038"
                           xFract="0.50540116"
                           y3="7.22843"
                           yFract="0.99805399"
                           z3="7.21211"
                           zFract="0.99580064"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62631"
                           xFract="0.50069699"
                           y3="1.83864"
                           yFract="0.2538673"
                           z3="1.73262"
                           zFract="0.23922876"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58665"
                           xFract="0.77136783"
                           y3="0.01791"
                           yFract="0.00247289"
                           z3="1.88026"
                           zFract="0.25961391"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43776"
                           xFract="0.75081008"
                           y3="1.76912"
                           yFract="0.24426843"
                           z3="0.04457"
                           zFract="0.00615393"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72616"
                           xFract="0.51448362"
                           y3="0.04201"
                           yFract="0.00580046"
                           z3="3.54416"
                           zFract="0.48935426"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61712"
                           xFract="0.4994281"
                           y3="1.83887"
                           yFract="0.25389906"
                           z3="5.49201"
                           zFract="0.75830056"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42033"
                           xFract="0.74840346"
                           y3="0.04132"
                           yFract="0.00570519"
                           z3="5.42839"
                           zFract="0.74951633"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45019"
                           xFract="0.75252633"
                           y3="1.76671"
                           yFract="0.24393568"
                           z3="3.58085"
                           zFract="0.49442018"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67692"
                           xFract="0.50768489"
                           y3="3.59067"
                           yFract="0.49577606"
                           z3="7.21768"
                           zFract="0.9965697"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66335"
                           xFract="0.50581123"
                           y3="5.47653"
                           yFract="0.75616318"
                           z3="1.75325"
                           zFract="0.24207721"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36179"
                           xFract="0.74032064"
                           y3="3.60671"
                           yFract="0.49799076"
                           z3="1.77345"
                           zFract="0.24486629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44308"
                           xFract="0.75154463"
                           y3="5.55587"
                           yFract="0.76711793"
                           z3="0.07655"
                           zFract="0.01056952"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62093"
                           xFract="0.49995416"
                           y3="3.66143"
                           yFract="0.50554613"
                           z3="3.61494"
                           zFract="0.4991271"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67646"
                           xFract="0.50762138"
                           y3="5.4431"
                           yFract="0.75154739"
                           z3="5.36514"
                           zFract="0.74078319"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40289"
                           xFract="0.74599546"
                           y3="3.50027"
                           yFract="0.48329422"
                           z3="5.45434"
                           zFract="0.75309933"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53177"
                           xFract="0.76379036"
                           y3="5.42871"
                           yFract="0.74956051"
                           z3="3.61984"
                           zFract="0.49980366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s9s13;s8;s10s11s15;s12;s3s4s8s11;s2s18;s2s18s19;s3s8s18s19;s7s8s15s21;s6s21s22;s2s6s13s18s19s21s22s23;s12s22;s11;s2s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.235">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19924"
                           xFract="0.99402363"
                           y3="7.17696"
                           yFract="0.99094735"
                           z3="0.06233"
                           zFract="0.00860612"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20908"
                           xFract="0.99538227"
                           y3="1.80498"
                           yFract="0.24921975"
                           z3="1.90978"
                           zFract="0.26368984"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82827"
                           xFract="0.25243548"
                           y3="0.02734"
                           yFract="0.00377493"
                           z3="1.83238"
                           zFract="0.25300296"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69018"
                           xFract="0.23336892"
                           y3="1.77234"
                           yFract="0.24471303"
                           z3="0.03425"
                           zFract="0.00472901"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02794"
                           xFract="0.00385777"
                           y3="0.05647"
                           yFract="0.00779701"
                           z3="3.63022"
                           zFract="0.50123686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20053"
                           xFract="0.99420175"
                           y3="1.79622"
                           yFract="0.24801022"
                           z3="5.43213"
                           zFract="0.75003272"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78142"
                           xFract="0.24596674"
                           y3="0.04548"
                           yFract="0.00627958"
                           z3="5.44005"
                           zFract="0.75112626"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84956"
                           xFract="0.25537506"
                           y3="1.90569"
                           yFract="0.26312512"
                           z3="3.60683"
                           zFract="0.49800732"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19088"
                           xFract="0.99286934"
                           y3="3.67204"
                           yFract="0.50701109"
                           z3="7.18332"
                           zFract="0.9918255"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02743"
                           xFract="0.00378735"
                           y3="5.37088"
                           yFract="0.74157573"
                           z3="1.82049"
                           zFract="0.25136127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77862"
                           xFract="0.24558013"
                           y3="3.61633"
                           yFract="0.49931902"
                           z3="1.82867"
                           zFract="0.25249071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80916"
                           xFract="0.24979689"
                           y3="5.45951"
                           yFract="0.75381317"
                           z3="7.17803"
                           zFract="0.99109509"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19725"
                           xFract="0.99374886"
                           y3="3.67284"
                           yFract="0.50712155"
                           z3="3.67001"
                           zFract="0.5067308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20808"
                           xFract="0.9952442"
                           y3="5.38881"
                           yFract="0.74405138"
                           z3="5.45816"
                           zFract="0.75362677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75356"
                           xFract="0.24212001"
                           y3="3.54176"
                           yFract="0.48902289"
                           z3="5.29258"
                           zFract="0.73076458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69452"
                           xFract="0.23396816"
                           y3="5.31067"
                           yFract="0.73326233"
                           z3="3.71116"
                           zFract="0.51241252"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66379"
                           xFract="0.50587199"
                           y3="7.22922"
                           yFract="0.99816307"
                           z3="7.21557"
                           zFract="0.99627837"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62301"
                           xFract="0.50024135"
                           y3="1.83457"
                           yFract="0.25330534"
                           z3="1.72805"
                           zFract="0.23859776"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59044"
                           xFract="0.77189113"
                           y3="0.01301"
                           yFract="0.00179634"
                           z3="1.88625"
                           zFract="0.26044097"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43895"
                           xFract="0.75097438"
                           y3="1.76815"
                           yFract="0.2441345"
                           z3="0.03974"
                           zFract="0.00548704"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72874"
                           xFract="0.51483985"
                           y3="0.03995"
                           yFract="0.00551603"
                           z3="3.54005"
                           zFract="0.48878678"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62228"
                           xFract="0.50014056"
                           y3="1.84097"
                           yFract="0.25418901"
                           z3="5.49027"
                           zFract="0.75806031"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42801"
                           xFract="0.74946386"
                           y3="0.04496"
                           yFract="0.00620778"
                           z3="5.42306"
                           zFract="0.7487804"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45354"
                           xFract="0.75298888"
                           y3="1.76104"
                           yFract="0.2431528"
                           z3="3.58202"
                           zFract="0.49458172"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67788"
                           xFract="0.50781744"
                           y3="3.59065"
                           yFract="0.4957733"
                           z3="7.2132"
                           zFract="0.99595114"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65794"
                           xFract="0.50506426"
                           y3="5.46982"
                           yFract="0.75523671"
                           z3="1.75558"
                           zFract="0.24239892"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36225"
                           xFract="0.74038415"
                           y3="3.60788"
                           yFract="0.4981523"
                           z3="1.7685"
                           zFract="0.24418283"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44377"
                           xFract="0.7516399"
                           y3="5.56185"
                           yFract="0.76794361"
                           z3="0.0768"
                           zFract="0.01060404"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62296"
                           xFract="0.50023445"
                           y3="3.65413"
                           yFract="0.5045382"
                           z3="3.61628"
                           zFract="0.49931212"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68106"
                           xFract="0.50825651"
                           y3="5.44866"
                           yFract="0.75231508"
                           z3="5.36515"
                           zFract="0.74078457"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39348"
                           xFract="0.74469619"
                           y3="3.49575"
                           yFract="0.48267013"
                           z3="5.46125"
                           zFract="0.75405342"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5316"
                           xFract="0.76376689"
                           y3="5.41642"
                           yFract="0.74786359"
                           z3="3.62821"
                           zFract="0.50095933"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s9s13;s8s12;s10s11s15;s12;s3s4s8s11;s2s18;s2s18s19;s3s8s18s19;s7s8s15s21;s6s21s22;s2s6s13s18s19s21s22s23;s12s22;s11;s2s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.236">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19668"
                           xFract="0.99367016"
                           y3="7.18159"
                           yFract="0.99158663"
                           z3="0.06593"
                           zFract="0.00910318"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20262"
                           xFract="0.99449032"
                           y3="1.80551"
                           yFract="0.24929293"
                           z3="1.90623"
                           zFract="0.26319968"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82955"
                           xFract="0.25261221"
                           y3="0.02981"
                           yFract="0.00411597"
                           z3="1.82562"
                           zFract="0.25206958"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68692"
                           xFract="0.2329188"
                           y3="1.7766"
                           yFract="0.24530122"
                           z3="0.04255"
                           zFract="0.00587502"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03015"
                           xFract="0.00416291"
                           y3="0.06195"
                           yFract="0.00855365"
                           z3="3.63132"
                           zFract="0.50138874"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20204"
                           xFract="0.99441024"
                           y3="1.79418"
                           yFract="0.24772855"
                           z3="5.43173"
                           zFract="0.74997749"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77672"
                           xFract="0.24531779"
                           y3="0.04697"
                           yFract="0.00648531"
                           z3="5.43852"
                           zFract="0.75091501"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85368"
                           xFract="0.25594392"
                           y3="1.90889"
                           yFract="0.26356696"
                           z3="3.59824"
                           zFract="0.49682127"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19212"
                           xFract="0.99304055"
                           y3="3.6785"
                           yFract="0.50790305"
                           z3="7.18492"
                           zFract="0.99204642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02498"
                           xFract="0.00344907"
                           y3="5.37998"
                           yFract="0.74283219"
                           z3="1.81939"
                           zFract="0.25120939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77036"
                           xFract="0.24443965"
                           y3="3.61809"
                           yFract="0.49956203"
                           z3="1.83366"
                           zFract="0.25317969"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80456"
                           xFract="0.24916176"
                           y3="5.45578"
                           yFract="0.75329816"
                           z3="7.17223"
                           zFract="0.99029427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19638"
                           xFract="0.99362874"
                           y3="3.67669"
                           yFract="0.50765313"
                           z3="3.67012"
                           zFract="0.50674599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21537"
                           xFract="0.99625075"
                           y3="5.38834"
                           yFract="0.74398649"
                           z3="5.45998"
                           zFract="0.75387807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75361"
                           xFract="0.24212692"
                           y3="3.53828"
                           yFract="0.48854239"
                           z3="5.29404"
                           zFract="0.73096617"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69676"
                           xFract="0.23427744"
                           y3="5.30768"
                           yFract="0.73284949"
                           z3="3.71562"
                           zFract="0.51302833"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66671"
                           xFract="0.50627516"
                           y3="7.2303"
                           yFract="0.99831219"
                           z3="7.21933"
                           zFract="0.99679753"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61936"
                           xFract="0.49973738"
                           y3="1.83005"
                           yFract="0.25268125"
                           z3="1.72379"
                           zFract="0.23800957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5931"
                           xFract="0.7722584"
                           y3="0.00756"
                           yFract="0.00104383"
                           z3="1.89202"
                           zFract="0.26123766"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44058"
                           xFract="0.75119944"
                           y3="1.76718"
                           yFract="0.24400057"
                           z3="0.03468"
                           zFract="0.00478839"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73043"
                           xFract="0.5150732"
                           y3="0.03741"
                           yFract="0.00516533"
                           z3="3.53625"
                           zFract="0.4882621"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62723"
                           xFract="0.50082402"
                           y3="1.84254"
                           yFract="0.25440578"
                           z3="5.48797"
                           zFract="0.75774274"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43609"
                           xFract="0.75057949"
                           y3="0.04838"
                           yFract="0.00667999"
                           z3="5.41748"
                           zFract="0.74800995"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4565"
                           xFract="0.75339757"
                           y3="1.75613"
                           yFract="0.24247486"
                           z3="3.58371"
                           zFract="0.49481507"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67795"
                           xFract="0.50782711"
                           y3="3.59131"
                           yFract="0.49586443"
                           z3="7.20859"
                           zFract="0.99531462"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6518"
                           xFract="0.50421649"
                           y3="5.46267"
                           yFract="0.75424949"
                           z3="1.7586"
                           zFract="0.2428159"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36339"
                           xFract="0.74054156"
                           y3="3.60934"
                           yFract="0.49835389"
                           z3="1.76372"
                           zFract="0.24352284"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44424"
                           xFract="0.75170479"
                           y3="5.56681"
                           yFract="0.76862845"
                           z3="0.07636"
                           zFract="0.01054329"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62549"
                           xFract="0.50058377"
                           y3="3.64649"
                           yFract="0.50348332"
                           z3="3.61744"
                           zFract="0.49947228"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68554"
                           xFract="0.50887508"
                           y3="5.45437"
                           yFract="0.75310348"
                           z3="5.36546"
                           zFract="0.74082737"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38397"
                           xFract="0.74338311"
                           y3="3.49207"
                           yFract="0.48216202"
                           z3="5.46805"
                           zFract="0.75499232"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53056"
                           xFract="0.76362329"
                           y3="5.40387"
                           yFract="0.74613077"
                           z3="3.63682"
                           zFract="0.50214815"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s9s13;s8s12;s10s11s15;s12;s3s4s8s11;s2;s2s18s19;s3s8s18s19;s7s8s15s21;s6s21s22;s2s6s13s18s19s21s22s23;s12s22;s11;s2s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.237">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19485"
                           xFract="0.99341749"
                           y3="7.18703"
                           yFract="0.99233775"
                           z3="0.0691"
                           zFract="0.00954087"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19651"
                           xFract="0.99364669"
                           y3="1.80685"
                           yFract="0.24947794"
                           z3="1.90168"
                           zFract="0.26257145"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83087"
                           xFract="0.25279447"
                           y3="0.03194"
                           yFract="0.00441006"
                           z3="1.81872"
                           zFract="0.25111688"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68399"
                           xFract="0.23251425"
                           y3="1.78147"
                           yFract="0.24597364"
                           z3="0.05094"
                           zFract="0.00703346"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0330"
                           xFract="0.00455642"
                           y3="0.06691"
                           yFract="0.00923849"
                           z3="3.63289"
                           zFract="0.50160552"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20389"
                           xFract="0.99466567"
                           y3="1.79209"
                           yFract="0.24743998"
                           z3="5.43143"
                           zFract="0.74993607"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77223"
                           xFract="0.24469784"
                           y3="0.04831"
                           yFract="0.00667033"
                           z3="5.43667"
                           zFract="0.75065958"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85794"
                           xFract="0.25653212"
                           y3="1.91093"
                           yFract="0.26384863"
                           z3="3.58907"
                           zFract="0.49555514"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19368"
                           xFract="0.99325594"
                           y3="3.68469"
                           yFract="0.50875772"
                           z3="7.18717"
                           zFract="0.99235708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02259"
                           xFract="0.00311908"
                           y3="5.38964"
                           yFract="0.74416598"
                           z3="1.8182"
                           zFract="0.25104508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76209"
                           xFract="0.24329778"
                           y3="3.62011"
                           yFract="0.49984094"
                           z3="1.83821"
                           zFract="0.25380793"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80015"
                           xFract="0.24855285"
                           y3="5.45151"
                           yFract="0.75270859"
                           z3="7.16642"
                           zFract="0.98949206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19495"
                           xFract="0.9934313"
                           y3="3.67948"
                           yFract="0.50803836"
                           z3="3.66968"
                           zFract="0.50668524"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22271"
                           xFract="0.99726421"
                           y3="5.38854"
                           yFract="0.7440141"
                           z3="5.46202"
                           zFract="0.75415974"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75423"
                           xFract="0.24221252"
                           y3="3.5350"
                           yFract="0.48808951"
                           z3="5.29765"
                           zFract="0.73146461"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70025"
                           xFract="0.23475932"
                           y3="5.30625"
                           yFract="0.73265204"
                           z3="3.71944"
                           zFract="0.51355577"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66912"
                           xFract="0.50660792"
                           y3="7.23167"
                           yFract="0.99850135"
                           z3="7.22337"
                           zFract="0.99735534"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61542"
                           xFract="0.49919338"
                           y3="1.8251"
                           yFract="0.25199778"
                           z3="1.71984"
                           zFract="0.23746418"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59456"
                           xFract="0.77245999"
                           y3="0.00152"
                           yFract="0.00020987"
                           z3="1.89759"
                           zFract="0.26200673"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44263"
                           xFract="0.75148249"
                           y3="1.76618"
                           yFract="0.2438625"
                           z3="0.02944"
                           zFract="0.00406488"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73118"
                           xFract="0.51517675"
                           y3="0.03436"
                           yFract="0.0047442"
                           z3="3.53279"
                           zFract="0.48778437"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63187"
                           xFract="0.50146468"
                           y3="1.84348"
                           yFract="0.25453557"
                           z3="5.4851"
                           zFract="0.75734647"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44457"
                           xFract="0.75175036"
                           y3="0.05153"
                           yFract="0.00711492"
                           z3="5.41165"
                           zFract="0.74720498"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45903"
                           xFract="0.7537469"
                           y3="1.75208"
                           yFract="0.24191566"
                           z3="3.5859"
                           zFract="0.49511745"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67704"
                           xFract="0.50770146"
                           y3="3.59268"
                           yFract="0.49605359"
                           z3="7.20391"
                           zFract="0.99466843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64489"
                           xFract="0.5032624"
                           y3="5.45505"
                           yFract="0.75319737"
                           z3="1.76231"
                           zFract="0.24332815"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36522"
                           xFract="0.74079423"
                           y3="3.61108"
                           yFract="0.49859414"
                           z3="1.75912"
                           zFract="0.2428877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44447"
                           xFract="0.75173655"
                           y3="5.57071"
                           yFract="0.76916694"
                           z3="0.07519"
                           zFract="0.01038174"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62854"
                           xFract="0.5010049"
                           y3="3.63851"
                           yFract="0.50238149"
                           z3="3.61841"
                           zFract="0.49960621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68987"
                           xFract="0.50947294"
                           y3="5.46026"
                           yFract="0.75391673"
                           z3="5.36608"
                           zFract="0.74091297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37448"
                           xFract="0.74207279"
                           y3="3.48931"
                           yFract="0.48178094"
                           z3="5.47471"
                           zFract="0.75591189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52862"
                           xFract="0.76335543"
                           y3="5.39108"
                           yFract="0.74436481"
                           z3="3.64569"
                           zFract="0.50337286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s9s13;s8s12;s10s11s15;s12;s3s4s8s11;s2;s2s18s19;s3s8s18s19;s7s8s15s21;s6s21s22;s2s6s13s18s19s21s22s23;s12s22;s11;s2s13s18s20s24s26;s1s26s27;s8s11s15s16s18s22s24s26s27;s12s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.238">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19379"
                           xFract="0.99327113"
                           y3="7.19332"
                           yFract="0.99320624"
                           z3="0.07181"
                           zFract="0.00991505"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19076"
                           xFract="0.99285277"
                           y3="1.80904"
                           yFract="0.24978033"
                           z3="1.89611"
                           zFract="0.26180238"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83222"
                           xFract="0.25298087"
                           y3="0.03367"
                           yFract="0.00464893"
                           z3="1.8117"
                           zFract="0.2501476"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68142"
                           xFract="0.2321594"
                           y3="1.78698"
                           yFract="0.24673443"
                           z3="0.05937"
                           zFract="0.00819742"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03657"
                           xFract="0.00504934"
                           y3="0.07129"
                           yFract="0.00984325"
                           z3="3.63493"
                           zFract="0.50188719"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20611"
                           xFract="0.99497219"
                           y3="1.79001"
                           yFract="0.24715279"
                           z3="5.43124"
                           zFract="0.74990984"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76801"
                           xFract="0.24411517"
                           y3="0.04951"
                           yFract="0.00683601"
                           z3="5.4345"
                           zFract="0.75035996"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86232"
                           xFract="0.25713688"
                           y3="1.91175"
                           yFract="0.26396185"
                           z3="3.57932"
                           zFract="0.49420892"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19554"
                           xFract="0.99351276"
                           y3="3.69058"
                           yFract="0.50957097"
                           z3="7.19009"
                           zFract="0.99276026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02026"
                           xFract="0.00279737"
                           y3="5.39985"
                           yFract="0.74557571"
                           z3="1.81696"
                           zFract="0.25087387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75381"
                           xFract="0.24215453"
                           y3="3.62245"
                           yFract="0.50016403"
                           z3="1.8423"
                           zFract="0.25437265"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7960"
                           xFract="0.24797985"
                           y3="5.4467"
                           yFract="0.75204445"
                           z3="7.16063"
                           zFract="0.98869262"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19293"
                           xFract="0.99315239"
                           y3="3.68112"
                           yFract="0.5082648"
                           z3="3.66867"
                           zFract="0.50654578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23006"
                           xFract="0.99827905"
                           y3="5.38945"
                           yFract="0.74413975"
                           z3="5.46426"
                           zFract="0.75446902"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75546"
                           xFract="0.24238235"
                           y3="3.53189"
                           yFract="0.4876601"
                           z3="5.30344"
                           zFract="0.73226406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70507"
                           xFract="0.23542483"
                           y3="5.30643"
                           yFract="0.7326769"
                           z3="3.72259"
                           zFract="0.5139907"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67098"
                           xFract="0.50686473"
                           y3="7.23331"
                           yFract="0.99872779"
                           z3="7.22766"
                           zFract="0.99794768"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61122"
                           xFract="0.49861347"
                           y3="1.81977"
                           yFract="0.25126185"
                           z3="1.71618"
                           zFract="0.23695883"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59472"
                           xFract="0.77248208"
                           y3="7.23737"
                           yFract="0.99928837"
                           z3="1.90295"
                           zFract="0.2627468"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44512"
                           xFract="0.7518263"
                           y3="1.76517"
                           yFract="0.24372304"
                           z3="0.02404"
                           zFract="0.00331928"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73096"
                           xFract="0.51514638"
                           y3="0.03078"
                           yFract="0.0042499"
                           z3="3.52968"
                           zFract="0.48735496"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63613"
                           xFract="0.50205288"
                           y3="1.84366"
                           yFract="0.25456043"
                           z3="5.48162"
                           zFract="0.75686598"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45343"
                           xFract="0.75297369"
                           y3="0.05435"
                           yFract="0.00750429"
                           z3="5.40557"
                           zFract="0.74636549"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46111"
                           xFract="0.75403409"
                           y3="1.74896"
                           yFract="0.24148487"
                           z3="3.5886"
                           zFract="0.49549025"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67506"
                           xFract="0.50742807"
                           y3="3.59479"
                           yFract="0.49634492"
                           z3="7.1992"
                           zFract="0.99401811"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6372"
                           xFract="0.50220061"
                           y3="5.44693"
                           yFract="0.75207621"
                           z3="1.76673"
                           zFract="0.24393844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36772"
                           xFract="0.74113941"
                           y3="3.6131"
                           yFract="0.49887304"
                           z3="1.75469"
                           zFract="0.24227604"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44442"
                           xFract="0.75172965"
                           y3="5.57351"
                           yFract="0.76955354"
                           z3="0.07327"
                           zFract="0.01011664"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63214"
                           xFract="0.50150196"
                           y3="3.63016"
                           yFract="0.50122858"
                           z3="3.61919"
                           zFract="0.49971391"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69405"
                           xFract="0.51005009"
                           y3="5.46634"
                           yFract="0.75475621"
                           z3="5.36704"
                           zFract="0.74104553"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36511"
                           xFract="0.74077904"
                           y3="3.48753"
                           yFract="0.48153517"
                           z3="5.48119"
                           zFract="0.7568066"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52574"
                           xFract="0.76295778"
                           y3="5.37807"
                           yFract="0.74256847"
                           z3="3.65481"
                           zFract="0.50463209"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s9s13;s8s12;s10s11s15;s12;s3s4s8s11;s1;s2s18;s3s8s18;s7s8s15s21;s6s21s22;s2s6s13s18s21s22s23;s12s22;s11s19;s2s13s18s20s24s26;s1s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.239">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19353"
                           xFract="0.99323523"
                           y3="7.20049"
                           yFract="0.99419622"
                           z3="0.07402"
                           zFract="0.01022019"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18535"
                           xFract="0.99210579"
                           y3="1.8121"
                           yFract="0.25020283"
                           z3="1.88952"
                           zFract="0.26089247"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83358"
                           xFract="0.25316865"
                           y3="0.03496"
                           yFract="0.00482705"
                           z3="1.80455"
                           zFract="0.24916038"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67923"
                           xFract="0.23185702"
                           y3="1.79319"
                           yFract="0.24759186"
                           z3="0.06781"
                           zFract="0.00936276"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04089"
                           xFract="0.00564582"
                           y3="0.07505"
                           yFract="0.01036241"
                           z3="3.63739"
                           zFract="0.50222685"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20875"
                           xFract="0.99533671"
                           y3="1.78802"
                           yFract="0.24687802"
                           z3="5.43119"
                           zFract="0.74990293"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76411"
                           xFract="0.24357669"
                           y3="0.05061"
                           yFract="0.0069879"
                           z3="5.43206"
                           zFract="0.75002306"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8668"
                           xFract="0.25775545"
                           y3="1.91131"
                           yFract="0.26390109"
                           z3="3.56901"
                           zFract="0.49278539"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19768"
                           xFract="0.99380824"
                           y3="3.69613"
                           yFract="0.51033728"
                           z3="7.1937"
                           zFract="0.9932587"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01805"
                           xFract="0.00249223"
                           y3="5.41064"
                           yFract="0.74706553"
                           z3="1.81573"
                           zFract="0.25070404"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7455"
                           xFract="0.24100714"
                           y3="3.62516"
                           yFract="0.50053821"
                           z3="1.84591"
                           zFract="0.25487109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79214"
                           xFract="0.24744688"
                           y3="5.44137"
                           yFract="0.75130852"
                           z3="7.15489"
                           zFract="0.98790007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19038"
                           xFract="0.9928003"
                           y3="3.68152"
                           yFract="0.50832003"
                           z3="3.66712"
                           zFract="0.50633177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23739"
                           xFract="0.99929113"
                           y3="5.39109"
                           yFract="0.74436619"
                           z3="5.4667"
                           zFract="0.75480592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75732"
                           xFract="0.24263917"
                           y3="3.52893"
                           yFract="0.48725141"
                           z3="5.31146"
                           zFract="0.7333714"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71128"
                           xFract="0.23628227"
                           y3="5.30827"
                           yFract="0.73293095"
                           z3="3.72505"
                           zFract="0.51433036"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67229"
                           xFract="0.50704561"
                           y3="7.23523"
                           yFract="0.99899289"
                           z3="7.2322"
                           zFract="0.99857453"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60683"
                           xFract="0.49800732"
                           y3="1.81411"
                           yFract="0.25048036"
                           z3="1.71283"
                           zFract="0.23649628"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59351"
                           xFract="0.77231501"
                           y3="7.23005"
                           yFract="0.99827767"
                           z3="1.90812"
                           zFract="0.26346064"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44803"
                           xFract="0.75222809"
                           y3="1.76413"
                           yFract="0.24357945"
                           z3="0.01852"
                           zFract="0.00255712"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72971"
                           xFract="0.51497379"
                           y3="0.02661"
                           yFract="0.00367413"
                           z3="3.52695"
                           zFract="0.48697802"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63993"
                           xFract="0.50257755"
                           y3="1.84297"
                           yFract="0.25446516"
                           z3="5.47753"
                           zFract="0.75630126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46267"
                           xFract="0.75424949"
                           y3="0.05678"
                           yFract="0.00783981"
                           z3="5.39927"
                           zFract="0.74549563"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4627"
                           xFract="0.75425363"
                           y3="1.74684"
                           yFract="0.24119216"
                           z3="3.59179"
                           zFract="0.4959307"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67194"
                           xFract="0.50699728"
                           y3="3.59766"
                           yFract="0.49674119"
                           z3="7.19452"
                           zFract="0.99337192"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62868"
                           xFract="0.50102423"
                           y3="5.43829"
                           yFract="0.75088326"
                           z3="1.77185"
                           zFract="0.24464538"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37091"
                           xFract="0.74157987"
                           y3="3.61538"
                           yFract="0.49918785"
                           z3="1.75042"
                           zFract="0.24168646"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44406"
                           xFract="0.75167994"
                           y3="5.57518"
                           yFract="0.76978412"
                           z3="0.07055"
                           zFract="0.00974108"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63629"
                           xFract="0.50207497"
                           y3="3.62146"
                           yFract="0.50002734"
                           z3="3.61975"
                           zFract="0.49979123"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69803"
                           xFract="0.51059962"
                           y3="5.47265"
                           yFract="0.75562746"
                           z3="5.36835"
                           zFract="0.7412264"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3560"
                           xFract="0.73952119"
                           y3="3.48683"
                           yFract="0.48143852"
                           z3="5.48746"
                           zFract="0.75767233"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52187"
                           xFract="0.76242343"
                           y3="5.36487"
                           yFract="0.74074591"
                           z3="3.66419"
                           zFract="0.50592722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s9s13;s8s12;s10s11s15;s12;s3s4s8s11;s1;s2s18;s3s8s18;s7s8s15s21;s6s21s22;s2s6s13s18s21s22s23;s12s15s22;s11s19;s2s13s18s20s24s26;s1s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s17s25s29;s6s9s13s14s22s24s25s29s30;s13s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.240">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1941"
                           xFract="0.99331393"
                           y3="7.20856"
                           yFract="0.99531047"
                           z3="0.07568"
                           zFract="0.0104494"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18027"
                           xFract="0.99140438"
                           y3="1.81603"
                           yFract="0.25074546"
                           z3="1.8819"
                           zFract="0.25984035"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83494"
                           xFract="0.25335643"
                           y3="0.03573"
                           yFract="0.00493336"
                           z3="1.79728"
                           zFract="0.24815658"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67744"
                           xFract="0.23160986"
                           y3="1.80012"
                           yFract="0.24854871"
                           z3="0.07618"
                           zFract="0.01051843"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04602"
                           xFract="0.00635414"
                           y3="0.07814"
                           yFract="0.01078906"
                           z3="3.64022"
                           zFract="0.5026176"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21184"
                           xFract="0.99576336"
                           y3="1.78621"
                           yFract="0.24662811"
                           z3="5.43128"
                           zFract="0.74991536"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7606"
                           xFract="0.24309205"
                           y3="0.05161"
                           yFract="0.00712597"
                           z3="5.42938"
                           zFract="0.74965302"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87134"
                           xFract="0.2583823"
                           y3="1.90957"
                           yFract="0.26366085"
                           z3="3.55818"
                           zFract="0.49129005"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20008"
                           xFract="0.99413961"
                           y3="3.7013"
                           yFract="0.51105112"
                           z3="7.19801"
                           zFract="0.9938538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01596"
                           xFract="0.00220365"
                           y3="5.42198"
                           yFract="0.74863128"
                           z3="1.81454"
                           zFract="0.25053973"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73718"
                           xFract="0.23985837"
                           y3="3.62828"
                           yFract="0.500969"
                           z3="1.84899"
                           zFract="0.25529636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78866"
                           xFract="0.24696639"
                           y3="5.43553"
                           yFract="0.75050217"
                           z3="7.14921"
                           zFract="0.98711582"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18731"
                           xFract="0.99237641"
                           y3="3.68064"
                           yFract="0.50819852"
                           z3="3.66503"
                           zFract="0.5060432"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00214"
                           xFract="0.00029548"
                           y3="5.39349"
                           yFract="0.74469757"
                           z3="5.46928"
                           zFract="0.75516215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75982"
                           xFract="0.24298435"
                           y3="3.52609"
                           yFract="0.48685928"
                           z3="5.32171"
                           zFract="0.73478666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71894"
                           xFract="0.23733991"
                           y3="5.31179"
                           yFract="0.73341697"
                           z3="3.72678"
                           zFract="0.51456923"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67301"
                           xFract="0.50714502"
                           y3="7.2374"
                           yFract="0.99929251"
                           z3="7.23694"
                           zFract="0.999229"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60233"
                           xFract="0.49738599"
                           y3="1.80816"
                           yFract="0.24965882"
                           z3="1.70977"
                           zFract="0.23607378"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59084"
                           xFract="0.77194635"
                           y3="7.22207"
                           yFract="0.99717585"
                           z3="1.91311"
                           zFract="0.26414963"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45136"
                           xFract="0.75268788"
                           y3="1.76307"
                           yFract="0.24343309"
                           z3="0.01291"
                           zFract="0.00178253"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72738"
                           xFract="0.51465207"
                           y3="0.02185"
                           yFract="0.0030169"
                           z3="3.52462"
                           zFract="0.48665631"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6432"
                           xFract="0.50302905"
                           y3="1.8413"
                           yFract="0.25423457"
                           z3="5.47279"
                           zFract="0.75564679"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47226"
                           xFract="0.75557361"
                           y3="0.05874"
                           yFract="0.00811043"
                           z3="5.39276"
                           zFract="0.74459677"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46377"
                           xFract="0.75440137"
                           y3="1.74579"
                           yFract="0.24104718"
                           z3="3.59543"
                           zFract="0.49643329"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66759"
                           xFract="0.50639667"
                           y3="3.6013"
                           yFract="0.49724378"
                           z3="7.18995"
                           zFract="0.99274093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61931"
                           xFract="0.49973048"
                           y3="5.42908"
                           yFract="0.7496116"
                           z3="1.77768"
                           zFract="0.24545034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37477"
                           xFract="0.74211283"
                           y3="3.61793"
                           yFract="0.49953994"
                           z3="1.74632"
                           zFract="0.24112036"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44337"
                           xFract="0.75158467"
                           y3="5.57568"
                           yFract="0.76985316"
                           z3="0.06701"
                           zFract="0.0092523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6410"
                           xFract="0.50272529"
                           y3="3.61238"
                           yFract="0.49877363"
                           z3="3.62009"
                           zFract="0.49983818"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70179"
                           xFract="0.51111878"
                           y3="5.47921"
                           yFract="0.75653322"
                           z3="5.37005"
                           zFract="0.74146113"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34728"
                           xFract="0.73831719"
                           y3="3.48727"
                           yFract="0.48149927"
                           z3="5.49349"
                           zFract="0.75850491"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51699"
                           xFract="0.76174963"
                           y3="5.35153"
                           yFract="0.73890401"
                           z3="3.67381"
                           zFract="0.50725548"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s12;s8s12s14;s10s11s14s15;s12;s3s4s8s11;s1;s2s18;s3s8s18;s7s8s15s21;s6s21s22;s2s6s13s18s21s22s23;s12s15s22;s11s19;s2s13s18s20s24s26;s1s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s17s25s29;s6s9s13s22s24s25s29s30;s13s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.241">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19554"
                           xFract="0.99351276"
                           y3="7.21754"
                           yFract="0.99655037"
                           z3="0.07677"
                           zFract="0.0105999"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17549"
                           xFract="0.99074439"
                           y3="1.82084"
                           yFract="0.25140959"
                           z3="1.87327"
                           zFract="0.25864878"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83626"
                           xFract="0.25353868"
                           y3="0.03594"
                           yFract="0.00496236"
                           z3="1.7899"
                           zFract="0.2471376"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6761"
                           xFract="0.23142485"
                           y3="1.80782"
                           yFract="0.24961188"
                           z3="0.08442"
                           zFract="0.01165616"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05199"
                           xFract="0.00717844"
                           y3="0.08052"
                           yFract="0.01111767"
                           z3="3.64335"
                           zFract="0.50304977"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21543"
                           xFract="0.99625904"
                           y3="1.78468"
                           yFract="0.24641686"
                           z3="5.43152"
                           zFract="0.7499485"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75757"
                           xFract="0.24267369"
                           y3="0.05255"
                           yFract="0.00725576"
                           z3="5.4265"
                           zFract="0.74925537"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87591"
                           xFract="0.25901329"
                           y3="1.9065"
                           yFract="0.26323696"
                           z3="3.54688"
                           zFract="0.48972982"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2027"
                           xFract="0.99450136"
                           y3="3.70605"
                           yFract="0.51170697"
                           z3="7.20303"
                           zFract="0.99454693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01404"
                           xFract="0.00193855"
                           y3="5.43389"
                           yFract="0.75027573"
                           z3="1.81347"
                           zFract="0.25039199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72886"
                           xFract="0.2387096"
                           y3="3.63186"
                           yFract="0.5014633"
                           z3="1.85154"
                           zFract="0.25564845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7856"
                           xFract="0.24654388"
                           y3="5.42921"
                           yFract="0.74962955"
                           z3="7.14365"
                           zFract="0.98634813"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18382"
                           xFract="0.99189454"
                           y3="3.67841"
                           yFract="0.50789062"
                           z3="3.66244"
                           zFract="0.50568559"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00931"
                           xFract="0.00128546"
                           y3="5.39666"
                           yFract="0.74513526"
                           z3="5.47197"
                           zFract="0.75553357"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7630"
                           xFract="0.24342343"
                           y3="3.52337"
                           yFract="0.48648372"
                           z3="5.33414"
                           zFract="0.73650291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72808"
                           xFract="0.2386019"
                           y3="5.31702"
                           yFract="0.73413909"
                           z3="3.72779"
                           zFract="0.51470868"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67312"
                           xFract="0.50716021"
                           y3="7.2398"
                           yFract="0.99962389"
                           z3="7.24187"
                           zFract="0.9999097"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5978"
                           xFract="0.49676052"
                           y3="1.80199"
                           yFract="0.24880691"
                           z3="1.70701"
                           zFract="0.23569269"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58666"
                           xFract="0.77136921"
                           y3="7.21345"
                           yFract="0.99598565"
                           z3="1.91791"
                           zFract="0.26481238"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45507"
                           xFract="0.75320013"
                           y3="1.7620"
                           yFract="0.24328535"
                           z3="0.00725"
                           zFract="0.00100103"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72392"
                           xFract="0.51417434"
                           y3="0.01645"
                           yFract="0.00227131"
                           z3="3.52274"
                           zFract="0.48639673"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64585"
                           xFract="0.50339495"
                           y3="1.83852"
                           yFract="0.25385073"
                           z3="5.46741"
                           zFract="0.75490395"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48218"
                           xFract="0.7569433"
                           y3="0.06018"
                           yFract="0.00830926"
                           z3="5.38607"
                           zFract="0.74367306"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4643"
                           xFract="0.75447455"
                           y3="1.74586"
                           yFract="0.24105685"
                           z3="3.5995"
                           zFract="0.49699525"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66193"
                           xFract="0.50561517"
                           y3="3.60574"
                           yFract="0.49785682"
                           z3="7.18556"
                           zFract="0.99213479"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60908"
                           xFract="0.49831799"
                           y3="5.41929"
                           yFract="0.74825986"
                           z3="1.7842"
                           zFract="0.24635058"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37929"
                           xFract="0.74273692"
                           y3="3.62075"
                           yFract="0.49992931"
                           z3="1.74236"
                           zFract="0.24057359"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44233"
                           xFract="0.75144107"
                           y3="5.57499"
                           yFract="0.76975789"
                           z3="0.06261"
                           zFract="0.00864478"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64626"
                           xFract="0.50345156"
                           y3="3.60293"
                           yFract="0.49746884"
                           z3="3.62018"
                           zFract="0.4998506"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70529"
                           xFract="0.51160203"
                           y3="5.48603"
                           yFract="0.75747488"
                           z3="5.37218"
                           zFract="0.74175522"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33909"
                           xFract="0.73718637"
                           y3="3.48895"
                           yFract="0.48173123"
                           z3="5.49925"
                           zFract="0.75930021"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51105"
                           xFract="0.76092948"
                           y3="5.33809"
                           yFract="0.7370483"
                           z3="3.68365"
                           zFract="0.50861412"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s12;s8s12s14;s10s11s14s15;s12;s3s4s8s11;s1;s2s18;s3s8s18;s7s8s15s21;s6s21s22;s2s6s13s18s21s22s23;s12s15s22;s11s19;s2s13s18s20s24s26;s1s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s17s25s29;s6s9s13s22s24s25s29s30;s13s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.242">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19784"
                           xFract="0.99383033"
                           y3="7.22742"
                           yFract="0.99791454"
                           z3="0.07724"
                           zFract="0.01066479"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17098"
                           xFract="0.99012168"
                           y3="1.82649"
                           yFract="0.25218971"
                           z3="1.86366"
                           zFract="0.25732189"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83751"
                           xFract="0.25371128"
                           y3="0.0355"
                           yFract="0.00490161"
                           z3="1.78242"
                           zFract="0.24610481"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67526"
                           xFract="0.23130886"
                           y3="1.81632"
                           yFract="0.2507855"
                           z3="0.09246"
                           zFract="0.01276627"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0588"
                           xFract="0.00811872"
                           y3="0.08214"
                           yFract="0.01134135"
                           z3="3.64667"
                           zFract="0.50350817"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21955"
                           xFract="0.9968279"
                           y3="1.78353"
                           yFract="0.24625807"
                           z3="5.43194"
                           zFract="0.75000649"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7551"
                           xFract="0.24233265"
                           y3="0.05345"
                           yFract="0.00738002"
                           z3="5.42347"
                           zFract="0.74883701"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88046"
                           xFract="0.25964153"
                           y3="1.90208"
                           yFract="0.26262668"
                           z3="3.53519"
                           zFract="0.48811575"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20551"
                           xFract="0.99488935"
                           y3="3.71035"
                           yFract="0.51230068"
                           z3="7.20875"
                           zFract="0.99533671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0123"
                           xFract="0.0016983"
                           y3="5.44634"
                           yFract="0.75199475"
                           z3="1.81257"
                           zFract="0.25026772"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72055"
                           xFract="0.23756221"
                           y3="3.63597"
                           yFract="0.50203078"
                           z3="1.85355"
                           zFract="0.25592597"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78307"
                           xFract="0.24619456"
                           y3="5.42245"
                           yFract="0.74869617"
                           z3="7.13825"
                           zFract="0.98560253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17998"
                           xFract="0.99136434"
                           y3="3.67479"
                           yFract="0.50739079"
                           z3="3.65937"
                           zFract="0.5052617"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01631"
                           xFract="0.00225198"
                           y3="5.4006"
                           yFract="0.74567927"
                           z3="5.47468"
                           zFract="0.75590775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76685"
                           xFract="0.24395501"
                           y3="3.52074"
                           yFract="0.48612058"
                           z3="5.3487"
                           zFract="0.73851326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73872"
                           xFract="0.240071"
                           y3="5.32391"
                           yFract="0.73509042"
                           z3="3.72806"
                           zFract="0.51474596"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67261"
                           xFract="0.50708979"
                           y3="7.24241"
                           yFract="0.99998426"
                           z3="0.00443"
                           zFract="0.00061167"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59334"
                           xFract="0.49614471"
                           y3="1.79567"
                           yFract="0.24793428"
                           z3="1.70456"
                           zFract="0.23535442"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58089"
                           xFract="0.77057252"
                           y3="7.2042"
                           yFract="0.99470847"
                           z3="1.92253"
                           zFract="0.26545028"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45911"
                           xFract="0.75375794"
                           y3="1.76093"
                           yFract="0.24313761"
                           z3="0.00157"
                           zFract="0.00021678"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71928"
                           xFract="0.51353368"
                           y3="0.01041"
                           yFract="0.00143734"
                           z3="3.52133"
                           zFract="0.48620205"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64781"
                           xFract="0.50366557"
                           y3="1.83453"
                           yFract="0.25329982"
                           z3="5.46139"
                           zFract="0.75407275"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49239"
                           xFract="0.75835303"
                           y3="0.0610"
                           yFract="0.00842248"
                           z3="5.37923"
                           zFract="0.74272864"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46428"
                           xFract="0.75447178"
                           y3="1.74709"
                           yFract="0.24122668"
                           z3="3.60393"
                           zFract="0.49760691"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6549"
                           xFract="0.50464451"
                           y3="3.61096"
                           yFract="0.49857757"
                           z3="7.18144"
                           zFract="0.99156592"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59799"
                           xFract="0.49678676"
                           y3="5.4089"
                           yFract="0.74682528"
                           z3="1.79141"
                           zFract="0.24734609"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38444"
                           xFract="0.743448"
                           y3="3.62382"
                           yFract="0.50035319"
                           z3="1.73855"
                           zFract="0.24004753"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44092"
                           xFract="0.75124639"
                           y3="5.57307"
                           yFract="0.76949279"
                           z3="0.05734"
                           zFract="0.00791713"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65204"
                           xFract="0.50424962"
                           y3="3.5931"
                           yFract="0.49611158"
                           z3="3.62002"
                           zFract="0.49982851"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70846"
                           xFract="0.51203973"
                           y3="5.49313"
                           yFract="0.7584552"
                           z3="5.37475"
                           zFract="0.74211007"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33157"
                           xFract="0.73614806"
                           y3="3.49194"
                           yFract="0.48214407"
                           z3="5.5047"
                           zFract="0.76005271"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50406"
                           xFract="0.75996434"
                           y3="5.32463"
                           yFract="0.73518983"
                           z3="3.6937"
                           zFract="0.51000176"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s12;s8s12s14;s10s11s14s15;;s3s4s8s11;s1;s2s18;s3s8s18;s7s8s15s21;s6s21s22;s2s6s13s18s21s22s23;s12s15s22;s11s16s17s19;s2s13s18s20s24s26;s1s17s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s25s29;s6s9s13s22s24s25s29s30;s13s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.243">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20101"
                           xFract="0.99426802"
                           y3="7.23813"
                           yFract="0.99939331"
                           z3="0.07706"
                           zFract="0.01063994"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16671"
                           xFract="0.9895321"
                           y3="1.83293"
                           yFract="0.2530789"
                           z3="1.85314"
                           zFract="0.25586936"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83866"
                           xFract="0.25387006"
                           y3="0.03436"
                           yFract="0.0047442"
                           z3="1.77487"
                           zFract="0.24506236"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67495"
                           xFract="0.23126606"
                           y3="1.82562"
                           yFract="0.25206958"
                           z3="0.10019"
                           zFract="0.01383358"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06644"
                           xFract="0.0091736"
                           y3="0.0830"
                           yFract="0.01146009"
                           z3="3.65008"
                           zFract="0.503979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22422"
                           xFract="0.9974727"
                           y3="1.78287"
                           yFract="0.24616694"
                           z3="5.43253"
                           zFract="0.75008795"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75329"
                           xFract="0.24208273"
                           y3="0.05432"
                           yFract="0.00750015"
                           z3="5.42035"
                           zFract="0.74840622"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88494"
                           xFract="0.2602601"
                           y3="1.89633"
                           yFract="0.26183275"
                           z3="3.5232"
                           zFract="0.48646025"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20846"
                           xFract="0.99529667"
                           y3="3.71414"
                           yFract="0.51282398"
                           z3="7.21515"
                           zFract="0.99622038"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01081"
                           xFract="0.00149257"
                           y3="5.45928"
                           yFract="0.75378142"
                           z3="1.81189"
                           zFract="0.25017383"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71229"
                           xFract="0.23642172"
                           y3="3.64063"
                           yFract="0.50267421"
                           z3="1.85501"
                           zFract="0.25612756"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78113"
                           xFract="0.2459267"
                           y3="5.41532"
                           yFract="0.74771171"
                           z3="7.13309"
                           zFract="0.98489007"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17593"
                           xFract="0.99080514"
                           y3="3.66979"
                           yFract="0.50670043"
                           z3="3.65589"
                           zFract="0.50478121"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02311"
                           xFract="0.00319088"
                           y3="5.40531"
                           yFract="0.74632959"
                           z3="5.47735"
                           zFract="0.7562764"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77139"
                           xFract="0.24458186"
                           y3="3.51823"
                           yFract="0.48577402"
                           z3="5.36526"
                           zFract="0.74079975"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75086"
                           xFract="0.24174721"
                           y3="5.33243"
                           yFract="0.7362668"
                           z3="3.72761"
                           zFract="0.51468383"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67148"
                           xFract="0.50693377"
                           y3="0.00266"
                           yFract="0.00036728"
                           z3="0.00963"
                           zFract="0.00132965"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58908"
                           xFract="0.49555652"
                           y3="1.78929"
                           yFract="0.24705338"
                           z3="1.70242"
                           zFract="0.23505894"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57349"
                           xFract="0.76955078"
                           y3="7.19438"
                           yFract="0.99335259"
                           z3="1.92696"
                           zFract="0.26606194"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46342"
                           xFract="0.75435304"
                           y3="1.75989"
                           yFract="0.24299402"
                           z3="7.23845"
                           zFract="0.99943749"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71343"
                           xFract="0.51272595"
                           y3="0.00373"
                           yFract="0.00051501"
                           z3="3.52044"
                           zFract="0.48607916"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64904"
                           xFract="0.5038354"
                           y3="1.82923"
                           yFract="0.25256803"
                           z3="5.45475"
                           zFract="0.75315594"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50283"
                           xFract="0.75979451"
                           y3="0.06114"
                           yFract="0.00844181"
                           z3="5.37229"
                           zFract="0.74177041"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4637"
                           xFract="0.7543917"
                           y3="1.74951"
                           yFract="0.24156081"
                           z3="3.60867"
                           zFract="0.49826138"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64645"
                           xFract="0.50347779"
                           y3="3.61692"
                           yFract="0.49940049"
                           z3="7.17766"
                           zFract="0.99104401"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58605"
                           xFract="0.49513816"
                           y3="5.3979"
                           yFract="0.74530647"
                           z3="1.79927"
                           zFract="0.24843135"/>
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                           id="a27"
                           x3="5.39017"
                           xFract="0.74423916"
                           y3="3.62714"
                           yFract="0.5008116"
                           z3="1.73489"
                           zFract="0.23954218"/>
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                           id="a28"
                           x3="5.43913"
                           xFract="0.75099924"
                           y3="5.56993"
                           yFract="0.76905924"
                           z3="0.05118"
                           zFract="0.0070666"/>
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                           id="a29"
                           x3="3.6583"
                           xFract="0.50511396"
                           y3="3.5829"
                           yFract="0.49470323"
                           z3="3.61959"
                           zFract="0.49976914"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71125"
                           xFract="0.51242495"
                           y3="5.50051"
                           yFract="0.75947418"
                           z3="5.37782"
                           zFract="0.74253396"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32488"
                           xFract="0.73522435"
                           y3="3.49629"
                           yFract="0.48274469"
                           z3="5.50984"
                           zFract="0.76076241"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4960"
                           xFract="0.75885147"
                           y3="5.31122"
                           yFract="0.73333827"
                           z3="3.70388"
                           zFract="0.51140735"/>
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                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s12;s8s12s14;s10s11s14s15;s3;s3s4s8s11s17;s1;s6s9;s3s8s18;s7s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s12s15s20s22;s11s16s19;s2s13s18s24s26;s1s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s25s29;s6s9s13s20s22s24s25s29s30;s13s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.244">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20503"
                           xFract="0.99482308"
                           y3="0.00709"
                           yFract="0.00097894"
                           z3="0.07623"
                           zFract="0.01052534"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16264"
                           xFract="0.98897014"
                           y3="1.84008"
                           yFract="0.25406612"
                           z3="1.8418"
                           zFract="0.25430361"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83967"
                           xFract="0.25400951"
                           y3="0.03245"
                           yFract="0.00448048"
                           z3="1.76728"
                           zFract="0.24401438"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67525"
                           xFract="0.23130748"
                           y3="1.8357"
                           yFract="0.25346136"
                           z3="0.10749"
                           zFract="0.01484151"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07485"
                           xFract="0.01033479"
                           y3="0.08305"
                           yFract="0.011467"
                           z3="3.65343"
                           zFract="0.50444155"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22947"
                           xFract="0.99819759"
                           y3="1.78281"
                           yFract="0.24615866"
                           z3="5.4333"
                           zFract="0.75019427"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75225"
                           xFract="0.24193914"
                           y3="0.05519"
                           yFract="0.00762027"
                           z3="5.41723"
                           zFract="0.74797543"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88927"
                           xFract="0.26085796"
                           y3="1.88928"
                           yFract="0.26085934"
                           z3="3.51104"
                           zFract="0.48478127"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21149"
                           xFract="0.99571503"
                           y3="3.71738"
                           yFract="0.51327134"
                           z3="7.22219"
                           zFract="0.99719242"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00958"
                           xFract="0.00132274"
                           y3="5.47263"
                           yFract="0.7556247"
                           z3="1.8115"
                           zFract="0.25011999"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70414"
                           xFract="0.23529642"
                           y3="3.64588"
                           yFract="0.50339909"
                           z3="1.85593"
                           zFract="0.25625459"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77988"
                           xFract="0.2457541"
                           y3="5.40791"
                           yFract="0.74668859"
                           z3="7.12825"
                           zFract="0.9842218"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17178"
                           xFract="0.99023213"
                           y3="3.66341"
                           yFract="0.50581952"
                           z3="3.65204"
                           zFract="0.50424962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02962"
                           xFract="0.00408973"
                           y3="5.41075"
                           yFract="0.74708071"
                           z3="5.47987"
                           zFract="0.75662435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7766"
                           xFract="0.24530122"
                           y3="3.51584"
                           yFract="0.48544402"
                           z3="5.38362"
                           zFract="0.74333478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76444"
                           xFract="0.24362225"
                           y3="5.34249"
                           yFract="0.73765582"
                           z3="3.72644"
                           zFract="0.51452229"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66972"
                           xFract="0.50669076"
                           y3="0.00555"
                           yFract="0.00076631"
                           z3="0.01487"
                           zFract="0.00205315"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58515"
                           xFract="0.49501389"
                           y3="1.78297"
                           yFract="0.24618075"
                           z3="1.70062"
                           zFract="0.23481041"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56445"
                           xFract="0.7683026"
                           y3="7.18406"
                           yFract="0.99192768"
                           z3="1.9312"
                           zFract="0.26664737"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46791"
                           xFract="0.75497299"
                           y3="1.75889"
                           yFract="0.24285594"
                           z3="7.23286"
                           zFract="0.99866566"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70636"
                           xFract="0.51174977"
                           y3="7.23896"
                           yFract="0.99950791"
                           z3="3.52011"
                           zFract="0.4860336"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64949"
                           xFract="0.50389754"
                           y3="1.82256"
                           yFract="0.25164708"
                           z3="5.44753"
                           zFract="0.75215905"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51342"
                           xFract="0.76125671"
                           y3="0.06053"
                           yFract="0.00835758"
                           z3="5.36529"
                           zFract="0.7408039"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46256"
                           xFract="0.7542343"
                           y3="1.75312"
                           yFract="0.24205926"
                           z3="3.61362"
                           zFract="0.49894484"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63657"
                           xFract="0.50211363"
                           y3="3.62359"
                           yFract="0.50032143"
                           z3="7.17433"
                           zFract="0.99058422"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57332"
                           xFract="0.49338048"
                           y3="5.38633"
                           yFract="0.74370896"
                           z3="1.80774"
                           zFract="0.24960083"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39643"
                           xFract="0.7451035"
                           y3="3.63071"
                           yFract="0.50130452"
                           z3="1.73137"
                           zFract="0.23905616"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43696"
                           xFract="0.75069962"
                           y3="5.56559"
                           yFract="0.76846"
                           z3="0.04414"
                           zFract="0.00609456"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66495"
                           xFract="0.50603215"
                           y3="3.57238"
                           yFract="0.4932507"
                           z3="3.6189"
                           zFract="0.49967387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71357"
                           xFract="0.51274528"
                           y3="5.50816"
                           yFract="0.76053044"
                           z3="5.38141"
                           zFract="0.74302964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31915"
                           xFract="0.73443319"
                           y3="3.50204"
                           yFract="0.48353861"
                           z3="5.51463"
                           zFract="0.76142378"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48693"
                           xFract="0.75759915"
                           y3="5.29798"
                           yFract="0.73151018"
                           z3="3.71413"
                           zFract="0.5128226"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s12;s8s12s14;s10s11s14s15;s3;s3s4s8s11s17;;s6s9;s19;s7s8s15s20;s6s20s22;s2s6s13s18s22s23;s12s15s20s22;s11s16s19s21;s2s13s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s6s9s13s20s22s24s25s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.245">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20985"
                           xFract="0.99548859"
                           y3="0.01921"
                           yFract="0.00265239"
                           z3="0.0747"
                           zFract="0.01031408"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15875"
                           xFract="0.98843304"
                           y3="1.84783"
                           yFract="0.25513619"
                           z3="1.82979"
                           zFract="0.25264535"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84049"
                           xFract="0.25412273"
                           y3="0.02972"
                           yFract="0.00410354"
                           z3="1.75968"
                           zFract="0.24296502"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6762"
                           xFract="0.23143865"
                           y3="1.8465"
                           yFract="0.25495256"
                           z3="0.11426"
                           zFract="0.01577627"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08395"
                           xFract="0.01159126"
                           y3="0.08231"
                           yFract="0.01136482"
                           z3="3.65656"
                           zFract="0.50487372"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23528"
                           xFract="0.9989998"
                           y3="1.78344"
                           yFract="0.24624565"
                           z3="5.43423"
                           zFract="0.75032268"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75207"
                           xFract="0.24191428"
                           y3="0.05606"
                           yFract="0.0077404"
                           z3="5.41419"
                           zFract="0.74755569"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89336"
                           xFract="0.26142268"
                           y3="1.88099"
                           yFract="0.25971471"
                           z3="3.49886"
                           zFract="0.48309954"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21453"
                           xFract="0.99613477"
                           y3="3.72004"
                           yFract="0.51363862"
                           z3="7.2298"
                           zFract="0.99824315"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00866"
                           xFract="0.00119572"
                           y3="5.4863"
                           yFract="0.75751216"
                           z3="1.81144"
                           zFract="0.2501117"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69617"
                           xFract="0.23419598"
                           y3="3.65173"
                           yFract="0.50420682"
                           z3="1.85634"
                           zFract="0.2563112"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77939"
                           xFract="0.24568645"
                           y3="5.40034"
                           yFract="0.74564337"
                           z3="7.12383"
                           zFract="0.98361151"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16768"
                           xFract="0.98966603"
                           y3="3.65572"
                           yFract="0.50475773"
                           z3="3.64793"
                           zFract="0.50368214"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03577"
                           xFract="0.00493889"
                           y3="5.41685"
                           yFract="0.74792296"
                           z3="5.48214"
                           zFract="0.75693777"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78243"
                           xFract="0.24610619"
                           y3="3.5136"
                           yFract="0.48513474"
                           z3="5.40354"
                           zFract="0.7460852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77937"
                           xFract="0.24568369"
                           y3="5.35394"
                           yFract="0.73923676"
                           z3="3.7246"
                           zFract="0.51426823"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66736"
                           xFract="0.50636491"
                           y3="0.0085"
                           yFract="0.00117362"
                           z3="0.02009"
                           zFract="0.00277389"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5817"
                           xFract="0.49453754"
                           y3="1.77681"
                           yFract="0.24533022"
                           z3="1.69918"
                           zFract="0.23461158"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55379"
                           xFract="0.76683073"
                           y3="7.17336"
                           yFract="0.99045029"
                           z3="1.93522"
                           zFract="0.26720243"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47247"
                           xFract="0.7556026"
                           y3="1.75796"
                           yFract="0.24272754"
                           z3="7.22738"
                           zFract="0.99790902"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69808"
                           xFract="0.51060652"
                           y3="7.23109"
                           yFract="0.99842127"
                           z3="3.52037"
                           zFract="0.4860695"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64914"
                           xFract="0.50384921"
                           y3="1.81449"
                           yFract="0.25053283"
                           z3="5.43979"
                           zFract="0.75109037"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52406"
                           xFract="0.76272581"
                           y3="0.05911"
                           yFract="0.00816152"
                           z3="5.35832"
                           zFract="0.73984152"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46089"
                           xFract="0.75400371"
                           y3="1.75788"
                           yFract="0.24271649"
                           z3="3.6187"
                           zFract="0.49964626"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62533"
                           xFract="0.50056168"
                           y3="3.63086"
                           yFract="0.50132523"
                           z3="7.17153"
                           zFract="0.99019762"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55991"
                           xFract="0.49152892"
                           y3="5.37424"
                           yFract="0.74203965"
                           z3="1.81675"
                           zFract="0.25084487"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40312"
                           xFract="0.74602721"
                           y3="3.63453"
                           yFract="0.50183196"
                           z3="1.72801"
                           zFract="0.23859224"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43443"
                           xFract="0.75035029"
                           y3="5.56008"
                           yFract="0.76769922"
                           z3="0.03627"
                           zFract="0.00500792"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67189"
                           xFract="0.50699038"
                           y3="3.56159"
                           yFract="0.49176088"
                           z3="3.61793"
                           zFract="0.49953994"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71536"
                           xFract="0.51299243"
                           y3="5.51604"
                           yFract="0.76161846"
                           z3="5.38556"
                           zFract="0.74360264"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31449"
                           xFract="0.73378977"
                           y3="3.50918"
                           yFract="0.48452446"
                           z3="5.51908"
                           zFract="0.76203821"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47692"
                           xFract="0.75621703"
                           y3="5.28504"
                           yFract="0.72972351"
                           z3="3.72432"
                           zFract="0.51422957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s12;s8s12s14;s10s11s14s15;s3;s3s4s8s11s17;;s6s9;s19;s7s8s15s20;s6s20s22;s2s6s13s18s22s23;s12s15s20s22;s11s16s19s21;s2s13s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s6s9s13s20s22s24s25s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.246">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21542"
                           xFract="0.99625766"
                           y3="0.0318"
                           yFract="0.00439073"
                           z3="0.0725"
                           zFract="0.01001032"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15501"
                           xFract="0.98791664"
                           y3="1.85603"
                           yFract="0.25626839"
                           z3="1.81729"
                           zFract="0.25091943"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84108"
                           xFract="0.2542042"
                           y3="0.02614"
                           yFract="0.00360924"
                           z3="1.75215"
                           zFract="0.24192533"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67786"
                           xFract="0.23166786"
                           y3="1.85795"
                           yFract="0.2565335"
                           z3="0.12039"
                           zFract="0.01662266"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09362"
                           xFract="0.01292643"
                           y3="0.08077"
                           yFract="0.01115219"
                           z3="3.65933"
                           zFract="0.50525618"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24164"
                           xFract="0.99987794"
                           y3="1.78485"
                           yFract="0.24644033"
                           z3="5.4353"
                           zFract="0.75047042"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75284"
                           xFract="0.2420206"
                           y3="0.05694"
                           yFract="0.0078619"
                           z3="5.41133"
                           zFract="0.7471608"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89714"
                           xFract="0.26194459"
                           y3="1.87157"
                           yFract="0.25841406"
                           z3="3.48682"
                           zFract="0.48143713"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21749"
                           xFract="0.99654347"
                           y3="3.7221"
                           yFract="0.51392305"
                           z3="7.23787"
                           zFract="0.99935741"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00808"
                           xFract="0.00111563"
                           y3="5.50015"
                           yFract="0.75942448"
                           z3="1.81176"
                           zFract="0.25015588"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68844"
                           xFract="0.23312867"
                           y3="3.65815"
                           yFract="0.50509325"
                           z3="1.85628"
                           zFract="0.25630291"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77972"
                           xFract="0.24573201"
                           y3="5.39277"
                           yFract="0.74459815"
                           z3="7.11992"
                           zFract="0.98307165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1638"
                           xFract="0.98913031"
                           y3="3.64682"
                           yFract="0.50352888"
                           z3="3.64363"
                           zFract="0.50308843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0415"
                           xFract="0.00573005"
                           y3="5.42353"
                           yFract="0.74884529"
                           z3="5.48405"
                           zFract="0.75720149"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78884"
                           xFract="0.24699124"
                           y3="3.51155"
                           yFract="0.48485169"
                           z3="5.42467"
                           zFract="0.7490027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7955"
                           xFract="0.24791081"
                           y3="5.3666"
                           yFract="0.74098477"
                           z3="3.72213"
                           zFract="0.51392719"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66443"
                           xFract="0.50596035"
                           y3="0.01144"
                           yFract="0.00157956"
                           z3="0.02521"
                           zFract="0.00348083"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57887"
                           xFract="0.49414679"
                           y3="1.77096"
                           yFract="0.24452249"
                           z3="1.6981"
                           zFract="0.23446246"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54155"
                           xFract="0.76514072"
                           y3="7.16241"
                           yFract="0.98893839"
                           z3="1.9390"
                           zFract="0.26772435"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47696"
                           xFract="0.75622255"
                           y3="1.75716"
                           yFract="0.24261708"
                           z3="7.22204"
                           zFract="0.9971717"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68866"
                           xFract="0.50930587"
                           y3="7.22272"
                           yFract="0.99726559"
                           z3="3.52127"
                           zFract="0.48619376"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6480"
                           xFract="0.50369181"
                           y3="1.80506"
                           yFract="0.24923079"
                           z3="5.43164"
                           zFract="0.74996507"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.53462"
                           xFract="0.76418387"
                           y3="0.05684"
                           yFract="0.00784809"
                           z3="5.35144"
                           zFract="0.73889158"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45873"
                           xFract="0.75370548"
                           y3="1.76369"
                           yFract="0.2435187"
                           z3="3.62379"
                           zFract="0.50034905"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61283"
                           xFract="0.49883576"
                           y3="3.63865"
                           yFract="0.50240082"
                           z3="7.16936"
                           zFract="0.989898"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54595"
                           xFract="0.48960142"
                           y3="5.36172"
                           yFract="0.74031097"
                           z3="1.82617"
                           zFract="0.25214552"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41012"
                           xFract="0.74699373"
                           y3="3.63857"
                           yFract="0.50238977"
                           z3="1.72481"
                           zFract="0.2381504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43158"
                           xFract="0.74995678"
                           y3="5.55348"
                           yFract="0.76678793"
                           z3="0.02765"
                           zFract="0.00381773"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67899"
                           xFract="0.5079707"
                           y3="3.5506"
                           yFract="0.49024346"
                           z3="3.6167"
                           zFract="0.49937011"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71653"
                           xFract="0.51315398"
                           y3="5.52411"
                           yFract="0.76273272"
                           z3="5.39027"
                           zFract="0.74425297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31103"
                           xFract="0.73331203"
                           y3="3.51765"
                           yFract="0.48569394"
                           z3="5.52317"
                           zFract="0.76260293"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46608"
                           xFract="0.75472032"
                           y3="5.27256"
                           yFract="0.72800035"
                           z3="3.73432"
                           zFract="0.5156103"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a6 a9" order="S"/>
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                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;;s5;s3s5s7;s6;;s4s8s10;;s2s6;s12;s8s12s14;s10s11s14s15;s3;s3s4s8s11s17;;s6s9;s16s19;s7s8s15s20;s6s20s22;s2s6s13s22s23;s12s15s20s22;s11s16s21;s2s13s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s6s9s13s20s22s24s25s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.247">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22164"
                           xFract="0.99711647"
                           y3="0.04466"
                           yFract="0.00616636"
                           z3="0.06964"
                           zFract="0.00961543"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15141"
                           xFract="0.98741958"
                           y3="1.86451"
                           yFract="0.25743926"
                           z3="1.80453"
                           zFract="0.24915761"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84139"
                           xFract="0.254247"
                           y3="0.0217"
                           yFract="0.00299619"
                           z3="1.74473"
                           zFract="0.24090082"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68027"
                           xFract="0.23200061"
                           y3="1.86988"
                           yFract="0.25818071"
                           z3="0.12576"
                           zFract="0.01736411"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10368"
                           xFract="0.01431545"
                           y3="0.07847"
                           yFract="0.01083462"
                           z3="3.66156"
                           zFract="0.50556408"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00597"
                           xFract="0.0008243"
                           y3="1.78711"
                           yFract="0.24675238"
                           z3="5.43649"
                           zFract="0.75063472"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75465"
                           xFract="0.24227051"
                           y3="0.05785"
                           yFract="0.00798755"
                           z3="5.40877"
                           zFract="0.74680733"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90051"
                           xFract="0.2624099"
                           y3="1.86117"
                           yFract="0.25697809"
                           z3="3.47511"
                           zFract="0.47982029"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2203"
                           xFract="0.99693146"
                           y3="3.72355"
                           yFract="0.51412325"
                           z3="0.00375"
                           zFract="0.00051778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00786"
                           xFract="0.00108526"
                           y3="5.51401"
                           yFract="0.76133817"
                           z3="1.81249"
                           zFract="0.25025668"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68106"
                           xFract="0.23210969"
                           y3="3.66512"
                           yFract="0.50605562"
                           z3="1.85582"
                           zFract="0.2562394"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78089"
                           xFract="0.24589356"
                           y3="5.38537"
                           yFract="0.74357641"
                           z3="7.11665"
                           zFract="0.98262015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16028"
                           xFract="0.98864429"
                           y3="3.63686"
                           yFract="0.50215367"
                           z3="3.63926"
                           zFract="0.50248505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04672"
                           xFract="0.00645079"
                           y3="5.43067"
                           yFract="0.74983114"
                           z3="5.48549"
                           zFract="0.75740032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79574"
                           xFract="0.24794395"
                           y3="3.50972"
                           yFract="0.48459902"
                           z3="5.44659"
                           zFract="0.75202926"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81261"
                           xFract="0.25027325"
                           y3="5.38024"
                           yFract="0.74286809"
                           z3="3.71911"
                           zFract="0.51351021"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66099"
                           xFract="0.50548538"
                           y3="0.01429"
                           yFract="0.00197307"
                           z3="0.03013"
                           zFract="0.00416015"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57682"
                           xFract="0.49386374"
                           y3="1.76555"
                           yFract="0.24377551"
                           z3="1.69741"
                           zFract="0.23436719"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52785"
                           xFract="0.76324911"
                           y3="7.15137"
                           yFract="0.98741406"
                           z3="1.9425"
                           zFract="0.2682076"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48124"
                           xFract="0.75681351"
                           y3="1.7565"
                           yFract="0.24252595"
                           z3="7.2169"
                           zFract="0.99646201"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6782"
                           xFract="0.50786162"
                           y3="7.21398"
                           yFract="0.99605883"
                           z3="3.52281"
                           zFract="0.4864064"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64608"
                           xFract="0.50342671"
                           y3="1.79434"
                           yFract="0.24775065"
                           z3="5.42319"
                           zFract="0.74879835"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.54497"
                           xFract="0.76561293"
                           y3="0.05372"
                           yFract="0.0074173"
                           z3="5.34476"
                           zFract="0.73796925"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45613"
                           xFract="0.75334649"
                           y3="1.77045"
                           yFract="0.24445207"
                           z3="3.62876"
                           zFract="0.50103527"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59926"
                           xFract="0.49696211"
                           y3="3.64679"
                           yFract="0.50352474"
                           z3="7.16791"
                           zFract="0.98969779"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53164"
                           xFract="0.48762558"
                           y3="5.3489"
                           yFract="0.73854087"
                           z3="1.83588"
                           zFract="0.25348622"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41731"
                           xFract="0.74798648"
                           y3="3.64282"
                           yFract="0.50297659"
                           z3="1.72181"
                           zFract="0.23773618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42846"
                           xFract="0.74952599"
                           y3="5.54592"
                           yFract="0.7657441"
                           z3="0.01837"
                           zFract="0.00253641"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68606"
                           xFract="0.50894688"
                           y3="3.5395"
                           yFract="0.48871084"
                           z3="3.61522"
                           zFract="0.49916576"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.7170"
                           xFract="0.51321887"
                           y3="5.53229"
                           yFract="0.76386216"
                           z3="5.39556"
                           zFract="0.74498338"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30881"
                           xFract="0.73300551"
                           y3="3.52732"
                           yFract="0.48702911"
                           z3="5.52693"
                           zFract="0.76312208"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45457"
                           xFract="0.75313109"
                           y3="5.26073"
                           yFract="0.72636694"
                           z3="3.74396"
                           zFract="0.51694133"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;s5;s5s6;s3s5s7;s2;;s4s8s10;;s2;s12;s6s8s12s14;s10s11s14s15;s3;s3s4s8s11s17;;;s16s19;s7s8s15s20;s20s22;s2s13s22s23;s12s15s20s22;s11s16s21;s2s9s13s18s24s26;s9s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s13s20s22s24s25s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.248">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2284"
                           xFract="0.99804985"
                           y3="0.05754"
                           yFract="0.00794474"
                           z3="0.06614"
                           zFract="0.00913218"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14794"
                           xFract="0.98694046"
                           y3="1.87306"
                           yFract="0.25861979"
                           z3="1.79178"
                           zFract="0.24739718"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84141"
                           xFract="0.25424976"
                           y3="0.01645"
                           yFract="0.00227131"
                           z3="1.73751"
                           zFract="0.23990393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68347"
                           xFract="0.23244245"
                           y3="1.88214"
                           yFract="0.25987349"
                           z3="0.13029"
                           zFract="0.01798958"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11395"
                           xFract="0.01573347"
                           y3="0.07548"
                           yFract="0.01042178"
                           z3="3.66312"
                           zFract="0.50577948"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01325"
                           xFract="0.00182947"
                           y3="1.79024"
                           yFract="0.24718455"
                           z3="5.43776"
                           zFract="0.75081008"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75753"
                           xFract="0.24266816"
                           y3="0.05879"
                           yFract="0.00811734"
                           z3="5.40661"
                           zFract="0.74650909"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90337"
                           xFract="0.26280479"
                           y3="1.84998"
                           yFract="0.25543305"
                           z3="3.46393"
                           zFract="0.47827663"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22287"
                           xFract="0.99728631"
                           y3="3.72441"
                           yFract="0.514242"
                           z3="0.01232"
                           zFract="0.00170106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0080"
                           xFract="0.00110459"
                           y3="5.52768"
                           yFract="0.76322564"
                           z3="1.81363"
                           zFract="0.25041408"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67411"
                           xFract="0.23115008"
                           y3="3.67253"
                           yFract="0.50707875"
                           z3="1.85504"
                           zFract="0.2561317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78292"
                           xFract="0.24617385"
                           y3="5.37835"
                           yFract="0.74260714"
                           z3="7.1141"
                           zFract="0.98226806"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15728"
                           xFract="0.98823007"
                           y3="3.62603"
                           yFract="0.50065833"
                           z3="3.63492"
                           zFract="0.50188581"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05138"
                           xFract="0.00709421"
                           y3="5.43811"
                           yFract="0.7508584"
                           z3="5.48636"
                           zFract="0.75752044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80302"
                           xFract="0.24894912"
                           y3="3.50815"
                           yFract="0.48438224"
                           z3="5.46882"
                           zFract="0.75509864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8304"
                           xFract="0.25272957"
                           y3="5.39458"
                           yFract="0.74484807"
                           z3="3.71563"
                           zFract="0.51302971"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6571"
                           xFract="0.50494827"
                           y3="0.01696"
                           yFract="0.00234173"
                           z3="0.03474"
                           zFract="0.00479667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57568"
                           xFract="0.49370634"
                           y3="1.76072"
                           yFract="0.24310862"
                           z3="1.69712"
                           zFract="0.23432715"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51287"
                           xFract="0.76118077"
                           y3="7.14043"
                           yFract="0.98590353"
                           z3="1.9457"
                           zFract="0.26864944"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48515"
                           xFract="0.75735338"
                           y3="1.75601"
                           yFract="0.24245829"
                           z3="7.21198"
                           zFract="0.99578269"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66684"
                           xFract="0.50629311"
                           y3="7.20499"
                           yFract="0.99481755"
                           z3="3.5250"
                           zFract="0.48670878"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64347"
                           xFract="0.50306633"
                           y3="1.78246"
                           yFract="0.24611033"
                           z3="5.41459"
                           zFract="0.74761092"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55496"
                           xFract="0.76699228"
                           y3="0.04976"
                           yFract="0.00687053"
                           z3="5.33836"
                           zFract="0.73708558"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45318"
                           xFract="0.75293917"
                           y3="1.77797"
                           yFract="0.24549038"
                           z3="3.6335"
                           zFract="0.50168974"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58488"
                           xFract="0.49497661"
                           y3="3.65512"
                           yFract="0.50467489"
                           z3="7.16725"
                           zFract="0.98960666"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.51723"
                           xFract="0.48563595"
                           y3="5.33593"
                           yFract="0.73675006"
                           z3="1.84568"
                           zFract="0.25483934"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4245"
                           xFract="0.74897922"
                           y3="3.64726"
                           yFract="0.50358963"
                           z3="1.71902"
                           zFract="0.23735096"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42512"
                           xFract="0.74906483"
                           y3="5.53754"
                           yFract="0.76458704"
                           z3="0.0086"
                           zFract="0.00118743"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69294"
                           xFract="0.50989683"
                           y3="3.52841"
                           yFract="0.48717961"
                           z3="3.6135"
                           zFract="0.49892827"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71671"
                           xFract="0.51317883"
                           y3="5.54049"
                           yFract="0.76499436"
                           z3="5.40142"
                           zFract="0.74579249"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30788"
                           xFract="0.7328771"
                           y3="3.53803"
                           yFract="0.48850787"
                           z3="5.53038"
                           zFract="0.76359844"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4426"
                           xFract="0.75147835"
                           y3="5.24972"
                           yFract="0.72484675"
                           z3="3.75306"
                           zFract="0.5181978"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;s5;s5s6;s3s5s7;s2;;s4s8s10;;s2;s12;s6s8s12s14;s10s11s14s15;s3;s3s4s8s17;;;s16s19;s7s8s15s20;s20s22;s2s13s22s23;s12s15s20s22;s11s16s21;s2s9s13s18s24s26;s9s19s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25;s13s20s22s24s25s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.249">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23556"
                           xFract="0.99903846"
                           y3="0.0702"
                           yFract="0.00969275"
                           z3="0.06208"
                           zFract="0.0085716"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14461"
                           xFract="0.98648068"
                           y3="1.88145"
                           yFract="0.25977822"
                           z3="1.7793"
                           zFract="0.24567402"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84112"
                           xFract="0.25420972"
                           y3="0.01045"
                           yFract="0.00144287"
                           z3="1.73054"
                           zFract="0.23894156"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68746"
                           xFract="0.23299336"
                           y3="1.89449"
                           yFract="0.2615787"
                           z3="0.13392"
                           zFract="0.01849079"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1242"
                           xFract="0.01714872"
                           y3="0.07188"
                           yFract="0.00992472"
                           z3="3.66387"
                           zFract="0.50588303"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02086"
                           xFract="0.00288021"
                           y3="1.79425"
                           yFract="0.24773822"
                           z3="5.43904"
                           zFract="0.75098681"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7615"
                           xFract="0.24321632"
                           y3="0.05976"
                           yFract="0.00825127"
                           z3="5.40496"
                           zFract="0.74628127"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90563"
                           xFract="0.26311684"
                           y3="1.83823"
                           yFract="0.25381069"
                           z3="3.45345"
                           zFract="0.47682962"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2251"
                           xFract="0.99759421"
                           y3="3.72473"
                           yFract="0.51428618"
                           z3="0.02085"
                           zFract="0.00287883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00849"
                           xFract="0.00117224"
                           y3="5.54096"
                           yFract="0.76505925"
                           z3="1.81518"
                           zFract="0.2506281"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66768"
                           xFract="0.23026227"
                           y3="3.6803"
                           yFract="0.50815158"
                           z3="1.85405"
                           zFract="0.25599501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78576"
                           xFract="0.24656598"
                           y3="5.37192"
                           yFract="0.74171932"
                           z3="7.11237"
                           zFract="0.98202919"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15491"
                           xFract="0.98790284"
                           y3="3.61457"
                           yFract="0.49907601"
                           z3="3.63074"
                           zFract="0.50130866"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05542"
                           xFract="0.00765203"
                           y3="5.44569"
                           yFract="0.751905"
                           z3="5.4866"
                           zFract="0.75755358"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81054"
                           xFract="0.24998744"
                           y3="3.50687"
                           yFract="0.48420551"
                           z3="5.49084"
                           zFract="0.75813901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84855"
                           xFract="0.25523561"
                           y3="5.40931"
                           yFract="0.74688189"
                           z3="3.71181"
                           zFract="0.51250227"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65287"
                           xFract="0.50436422"
                           y3="0.01938"
                           yFract="0.00267586"
                           z3="0.03896"
                           zFract="0.00537934"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57557"
                           xFract="0.49369115"
                           y3="1.75659"
                           yFract="0.24253837"
                           z3="1.69723"
                           zFract="0.23434234"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49679"
                           xFract="0.75896055"
                           y3="7.12976"
                           yFract="0.98443029"
                           z3="1.94854"
                           zFract="0.26904157"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48853"
                           xFract="0.75782006"
                           y3="1.75574"
                           yFract="0.24242101"
                           z3="7.20731"
                           zFract="0.99513788"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65478"
                           xFract="0.50462794"
                           y3="7.19593"
                           yFract="0.99356661"
                           z3="3.5278"
                           zFract="0.48709538"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64024"
                           xFract="0.50262036"
                           y3="1.76963"
                           yFract="0.24433885"
                           z3="5.40601"
                           zFract="0.74642625"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.56444"
                           xFract="0.76830122"
                           y3="0.04504"
                           yFract="0.00621883"
                           z3="5.33233"
                           zFract="0.736253"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44996"
                           xFract="0.75249457"
                           y3="1.78604"
                           yFract="0.24660464"
                           z3="3.63789"
                           zFract="0.50229588"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57003"
                           xFract="0.49292622"
                           y3="3.66346"
                           yFract="0.50582642"
                           z3="7.16744"
                           zFract="0.9896329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.50299"
                           xFract="0.48366978"
                           y3="5.3230"
                           yFract="0.73496477"
                           z3="1.85539"
                           zFract="0.25618003"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43154"
                           xFract="0.74995126"
                           y3="3.65185"
                           yFract="0.50422339"
                           z3="1.71647"
                           zFract="0.23699887"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42165"
                           xFract="0.74858571"
                           y3="5.52852"
                           yFract="0.76334162"
                           z3="7.24102"
                           zFract="0.99979234"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6994"
                           xFract="0.51078878"
                           y3="3.51745"
                           yFract="0.48566632"
                           z3="3.6116"
                           zFract="0.49866593"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.7156"
                           xFract="0.51302557"
                           y3="5.54862"
                           yFract="0.7661169"
                           z3="5.4078"
                           zFract="0.7466734"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3082"
                           xFract="0.73292129"
                           y3="3.54954"
                           yFract="0.4900971"
                           z3="5.53356"
                           zFract="0.76403751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43042"
                           xFract="0.74979662"
                           y3="5.23972"
                           yFract="0.72346602"
                           z3="3.76143"
                           zFract="0.51935347"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
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                     <bond atomRefs2="a10 a16" order="S"/>
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                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s3;s3;s5;s5s6;s3s5s7;s2;;s4s8s10;;s2;s12;s6s8s12s14;s10s11s14s15;s3;s3s4s8s17;;;s16s19;s7s8s15s20;s20s22;s2s13s22s23;s12s15s22;s11s16s21;s2s9s13s18s24s26;s25;s8s15s16s18s22s24s26s27;s12s16s21s25s28;s13s20s22s24s25s28s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.250">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00046"
                           xFract="0.00006351"
                           y3="0.08239"
                           yFract="0.01137587"
                           z3="0.0575"
                           zFract="0.00793922"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14143"
                           xFract="0.98604161"
                           y3="1.88947"
                           yFract="0.26088557"
                           z3="1.76737"
                           zFract="0.24402681"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84052"
                           xFract="0.25412688"
                           y3="0.00379"
                           yFract="0.0005233"
                           z3="1.7239"
                           zFract="0.23802475"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69225"
                           xFract="0.23365473"
                           y3="1.90669"
                           yFract="0.26326319"
                           z3="0.13662"
                           zFract="0.01886359"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1342"
                           xFract="0.01852945"
                           y3="0.06777"
                           yFract="0.00935724"
                           z3="3.66373"
                           zFract="0.5058637"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02867"
                           xFract="0.00395856"
                           y3="1.7991"
                           yFract="0.24840788"
                           z3="5.4403"
                           zFract="0.75116078"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7665"
                           xFract="0.24390668"
                           y3="0.06075"
                           yFract="0.00838796"
                           z3="5.40391"
                           zFract="0.74613629"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90724"
                           xFract="0.26333913"
                           y3="1.82616"
                           yFract="0.25214414"
                           z3="3.44385"
                           zFract="0.47550412"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22694"
                           xFract="0.99784826"
                           y3="3.72455"
                           yFract="0.51426133"
                           z3="0.02917"
                           zFract="0.0040276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00931"
                           xFract="0.00128546"
                           y3="5.55365"
                           yFract="0.7668114"
                           z3="1.81712"
                           zFract="0.25089596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66183"
                           xFract="0.22945454"
                           y3="3.68829"
                           yFract="0.50925478"
                           z3="1.85294"
                           zFract="0.25584175"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78932"
                           xFract="0.24705752"
                           y3="5.36631"
                           yFract="0.74094473"
                           z3="7.11152"
                           zFract="0.98191183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15327"
                           xFract="0.9876764"
                           y3="3.60273"
                           yFract="0.49744122"
                           z3="3.62681"
                           zFract="0.50076603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05882"
                           xFract="0.00812148"
                           y3="5.45322"
                           yFract="0.75294469"
                           z3="5.48615"
                           zFract="0.75749145"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81814"
                           xFract="0.25103679"
                           y3="3.50592"
                           yFract="0.48407434"
                           z3="5.5121"
                           zFract="0.76107445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86668"
                           xFract="0.25773888"
                           y3="5.42409"
                           yFract="0.74892261"
                           z3="3.7078"
                           zFract="0.5119486"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64839"
                           xFract="0.50374566"
                           y3="0.02147"
                           yFract="0.00296444"
                           z3="0.04269"
                           zFract="0.00589435"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57657"
                           xFract="0.49382922"
                           y3="1.75325"
                           yFract="0.24207721"
                           z3="1.69774"
                           zFract="0.23441275"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47986"
                           xFract="0.75662297"
                           y3="7.11955"
                           yFract="0.98302056"
                           z3="1.95098"
                           zFract="0.26937847"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49124"
                           xFract="0.75819424"
                           y3="1.75568"
                           yFract="0.24241273"
                           z3="7.2029"
                           zFract="0.99452898"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64226"
                           xFract="0.50289927"
                           y3="7.18697"
                           yFract="0.99232947"
                           z3="3.53116"
                           zFract="0.48755931"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63652"
                           xFract="0.50210672"
                           y3="1.75607"
                           yFract="0.24246658"
                           z3="5.39761"
                           zFract="0.74526643"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.57327"
                           xFract="0.7695204"
                           y3="0.03965"
                           yFract="0.00547461"
                           z3="5.32675"
                           zFract="0.73548255"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44658"
                           xFract="0.75202788"
                           y3="1.79442"
                           yFract="0.24776169"
                           z3="3.64184"
                           zFract="0.50284127"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55509"
                           xFract="0.49086341"
                           y3="3.67159"
                           yFract="0.50694896"
                           z3="7.16854"
                           zFract="0.98978478"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.48924"
                           xFract="0.48177127"
                           y3="5.31031"
                           yFract="0.73321262"
                           z3="1.86482"
                           zFract="0.25748206"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43823"
                           xFract="0.75087497"
                           y3="3.65659"
                           yFract="0.50487786"
                           z3="1.71419"
                           zFract="0.23668406"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41812"
                           xFract="0.74809831"
                           y3="5.51907"
                           yFract="0.76203683"
                           z3="7.23078"
                           zFract="0.99837847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70526"
                           xFract="0.51159789"
                           y3="3.50676"
                           yFract="0.48419032"
                           z3="3.60954"
                           zFract="0.4983815"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71364"
                           xFract="0.51275495"
                           y3="5.55657"
                           yFract="0.76721458"
                           z3="5.41466"
                           zFract="0.74762058"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30973"
                           xFract="0.73313254"
                           y3="3.5616"
                           yFract="0.49176226"
                           z3="5.5365"
                           zFract="0.76444345"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41827"
                           xFract="0.74811903"
                           y3="5.23089"
                           yFract="0.72224683"
                           z3="3.76889"
                           zFract="0.5203835"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;s3;s5;s5s6;s3s5s7;s2;;s4s8s10;;s2;s12;s6s8s12s14;s10s11s14s15;s3;s3s4s8s17;;;s16s19;s7s8s15s20;s20s22;s2s13s22s23;s12s15s22;s11s16s21;s2s9s13s18s24s26;s25;s8s15s16s18s22s24s26s27;s12s16s21s25s28;s13s20s22s24s25s28s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.251">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0080"
                           xFract="0.00110459"
                           y3="0.09386"
                           yFract="0.01295957"
                           z3="0.05249"
                           zFract="0.00724747"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13843"
                           xFract="0.98562739"
                           y3="1.8969"
                           yFract="0.26191146"
                           z3="1.75624"
                           zFract="0.24249005"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83962"
                           xFract="0.25400261"
                           y3="7.23914"
                           yFract="0.99953276"
                           z3="1.71763"
                           zFract="0.23715903"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6978"
                           xFract="0.23442104"
                           y3="1.91849"
                           yFract="0.26489246"
                           z3="0.1384"
                           zFract="0.01910936"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14375"
                           xFract="0.01984805"
                           y3="0.06326"
                           yFract="0.00873452"
                           z3="3.66265"
                           zFract="0.50571458"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03658"
                           xFract="0.00505073"
                           y3="1.80472"
                           yFract="0.24918385"
                           z3="5.44146"
                           zFract="0.75132095"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77247"
                           xFract="0.24473098"
                           y3="0.06177"
                           yFract="0.00852879"
                           z3="5.40353"
                           zFract="0.74608382"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90813"
                           xFract="0.26346202"
                           y3="1.81403"
                           yFract="0.25046931"
                           z3="3.43525"
                           zFract="0.47431669"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22832"
                           xFract="0.99803881"
                           y3="3.72396"
                           yFract="0.51417986"
                           z3="0.03706"
                           zFract="0.005117"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0104"
                           xFract="0.00143596"
                           y3="5.56557"
                           yFract="0.76845724"
                           z3="1.8194"
                           zFract="0.25121077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.65664"
                           xFract="0.22873794"
                           y3="3.69635"
                           yFract="0.51036766"
                           z3="1.85185"
                           zFract="0.25569125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7935"
                           xFract="0.24763466"
                           y3="5.36172"
                           yFract="0.74031097"
                           z3="7.1116"
                           zFract="0.98192288"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15244"
                           xFract="0.98756179"
                           y3="3.59078"
                           yFract="0.49579125"
                           z3="3.62325"
                           zFract="0.50027449"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06158"
                           xFract="0.00850256"
                           y3="5.46054"
                           yFract="0.75395539"
                           z3="5.4850"
                           zFract="0.75733266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82565"
                           xFract="0.25207372"
                           y3="3.50533"
                           yFract="0.48399287"
                           z3="5.53208"
                           zFract="0.76383316"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88442"
                           xFract="0.2601883"
                           y3="5.43861"
                           yFract="0.75092744"
                           z3="3.70374"
                           zFract="0.51138802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64378"
                           xFract="0.50310914"
                           y3="0.02319"
                           yFract="0.00320192"
                           z3="0.04587"
                           zFract="0.00633343"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57872"
                           xFract="0.49412608"
                           y3="1.75077"
                           yFract="0.24173479"
                           z3="1.69863"
                           zFract="0.23453564"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46233"
                           xFract="0.75420254"
                           y3="7.10992"
                           yFract="0.98169091"
                           z3="1.9530"
                           zFract="0.26965737"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49317"
                           xFract="0.75846072"
                           y3="1.75586"
                           yFract="0.24243758"
                           z3="7.19875"
                           zFract="0.99395597"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62953"
                           xFract="0.50114159"
                           y3="7.17831"
                           yFract="0.99113375"
                           z3="3.53503"
                           zFract="0.48809365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63243"
                           xFract="0.501542"
                           y3="1.74205"
                           yFract="0.24053079"
                           z3="5.38954"
                           zFract="0.74415218"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.58134"
                           xFract="0.77063466"
                           y3="0.0337"
                           yFract="0.00465307"
                           z3="5.32166"
                           zFract="0.73477975"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44315"
                           xFract="0.75155429"
                           y3="1.80288"
                           yFract="0.24892979"
                           z3="3.64527"
                           zFract="0.50331487"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54047"
                           xFract="0.48884477"
                           y3="3.67934"
                           yFract="0.50801903"
                           z3="7.17059"
                           zFract="0.99006783"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.47627"
                           xFract="0.47998046"
                           y3="5.29805"
                           yFract="0.73151984"
                           z3="1.87376"
                           zFract="0.25871644"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44443"
                           xFract="0.75173103"
                           y3="3.66143"
                           yFract="0.50554613"
                           z3="1.71222"
                           zFract="0.23641206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41462"
                           xFract="0.74761506"
                           y3="5.5094"
                           yFract="0.76070166"
                           z3="7.22062"
                           zFract="0.99697564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71032"
                           xFract="0.51229654"
                           y3="3.49645"
                           yFract="0.48276678"
                           z3="3.60738"
                           zFract="0.49808326"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71085"
                           xFract="0.51236972"
                           y3="5.56423"
                           yFract="0.76827222"
                           z3="5.42192"
                           zFract="0.74862299"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31237"
                           xFract="0.73349705"
                           y3="3.57391"
                           yFract="0.49346195"
                           z3="5.53925"
                           zFract="0.76482315"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40638"
                           xFract="0.74647733"
                           y3="5.22337"
                           yFract="0.72120852"
                           z3="3.77527"
                           zFract="0.52126441"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s5;s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14s15;;s4s8s17;;;s3s16s19;s7s8s15s20;s20s22;s2s13s22s23;s12s15s22;s3s11s16s19s21;s2s9s13s18s24s26;s25;s8s16s18s22s24s26s27;s12s16s21s25s28;s13s20s22s24s25s28s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.252">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01553"
                           xFract="0.00214428"
                           y3="0.10442"
                           yFract="0.01441763"
                           z3="0.04712"
                           zFract="0.00650602"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1356"
                           xFract="0.98523664"
                           y3="1.90356"
                           yFract="0.26283102"
                           z3="1.7461"
                           zFract="0.24108998"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83846"
                           xFract="0.25384244"
                           y3="7.23158"
                           yFract="0.99848892"
                           z3="1.71179"
                           zFract="0.23635269"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70406"
                           xFract="0.23528538"
                           y3="1.92964"
                           yFract="0.26643198"
                           z3="0.13932"
                           zFract="0.01923639"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15265"
                           xFract="0.02107691"
                           y3="0.05846"
                           yFract="0.00807177"
                           z3="3.66063"
                           zFract="0.50543567"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04445"
                           xFract="0.00613736"
                           y3="1.81101"
                           yFract="0.25005233"
                           z3="5.44249"
                           zFract="0.75146316"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77929"
                           xFract="0.24567264"
                           y3="0.0628"
                           yFract="0.00867101"
                           z3="5.40387"
                           zFract="0.74613077"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90828"
                           xFract="0.26348273"
                           y3="1.80205"
                           yFract="0.24881519"
                           z3="3.42773"
                           zFract="0.47327838"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22922"
                           xFract="0.99816307"
                           y3="3.72305"
                           yFract="0.51405422"
                           z3="0.04434"
                           zFract="0.00612218"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0117"
                           xFract="0.00161546"
                           y3="5.57657"
                           yFract="0.76997605"
                           z3="1.82198"
                           zFract="0.251567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.65211"
                           xFract="0.22811246"
                           y3="3.70433"
                           yFract="0.51146948"
                           z3="1.85089"
                           zFract="0.2555587"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79813"
                           xFract="0.24827394"
                           y3="5.35831"
                           yFract="0.73984014"
                           z3="7.11262"
                           zFract="0.98206371"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15244"
                           xFract="0.98756179"
                           y3="3.57896"
                           yFract="0.49415922"
                           z3="3.62011"
                           zFract="0.49984094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06374"
                           xFract="0.0088008"
                           y3="5.4675"
                           yFract="0.75491638"
                           z3="5.48314"
                           zFract="0.75707585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83293"
                           xFract="0.2530789"
                           y3="3.5051"
                           yFract="0.48396112"
                           z3="5.5503"
                           zFract="0.76634886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90139"
                           xFract="0.2625314"
                           y3="5.45253"
                           yFract="0.75284942"
                           z3="3.69978"
                           zFract="0.51084125"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63913"
                           xFract="0.5024671"
                           y3="0.02449"
                           yFract="0.00338142"
                           z3="0.04845"
                           zFract="0.00668966"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58202"
                           xFract="0.49458172"
                           y3="1.74918"
                           yFract="0.24151525"
                           z3="1.6999"
                           zFract="0.23471099"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44445"
                           xFract="0.75173379"
                           y3="7.1010"
                           yFract="0.9804593"
                           z3="1.95456"
                           zFract="0.26987277"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4942"
                           xFract="0.75860294"
                           y3="1.75627"
                           yFract="0.24249419"
                           z3="7.19487"
                           zFract="0.99342025"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61686"
                           xFract="0.4993922"
                           y3="7.17013"
                           yFract="0.99000431"
                           z3="3.53931"
                           zFract="0.48868461"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6281"
                           xFract="0.50094415"
                           y3="1.7278"
                           yFract="0.23856324"
                           z3="5.38195"
                           zFract="0.7431042"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.58856"
                           xFract="0.77163155"
                           y3="0.02735"
                           yFract="0.00377631"
                           z3="5.31712"
                           zFract="0.7341529"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43979"
                           xFract="0.75109037"
                           y3="1.81117"
                           yFract="0.25007442"
                           z3="3.64813"
                           zFract="0.50370976"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52657"
                           xFract="0.48692555"
                           y3="3.68653"
                           yFract="0.50901178"
                           z3="7.17359"
                           zFract="0.99048205"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.46436"
                           xFract="0.47833601"
                           y3="5.28639"
                           yFract="0.7299099"
                           z3="1.88203"
                           zFract="0.2598583"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44998"
                           xFract="0.75249733"
                           y3="3.66635"
                           yFract="0.50622545"
                           z3="1.71057"
                           zFract="0.23618424"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41124"
                           xFract="0.74714837"
                           y3="5.49972"
                           yFract="0.75936511"
                           z3="7.21071"
                           zFract="0.99560733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71444"
                           xFract="0.5128654"
                           y3="3.48665"
                           yFract="0.48141366"
                           z3="3.60517"
                           zFract="0.49777812"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70723"
                           xFract="0.5118699"
                           y3="5.57149"
                           yFract="0.76927463"
                           z3="5.42952"
                           zFract="0.74967235"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3160"
                           xFract="0.73399826"
                           y3="3.58621"
                           yFract="0.49516025"
                           z3="5.54186"
                           zFract="0.76518352"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39497"
                           xFract="0.74490192"
                           y3="5.21726"
                           yFract="0.72036489"
                           z3="3.78044"
                           zFract="0.52197825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s5;s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14s15;;s4s8s17;;;s3s16s19;s7s8s15s20;s20s22;s2s13s22s23;s12s15s22;s3s11s16s19s21;s2s9s13s18s24s26;s25;s8s16s18s22s24s26s27;s12s16s21s25s28;s13s20s22s24s25s28s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.253">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02292"
                           xFract="0.00316464"
                           y3="0.11391"
                           yFract="0.01572794"
                           z3="0.04146"
                           zFract="0.00572452"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13299"
                           xFract="0.98487627"
                           y3="1.90931"
                           yFract="0.26362495"
                           z3="1.73711"
                           zFract="0.2398487"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83708"
                           xFract="0.2536519"
                           y3="7.2238"
                           yFract="0.99741471"
                           z3="1.7064"
                           zFract="0.23560847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71099"
                           xFract="0.23624223"
                           y3="1.93993"
                           yFract="0.26785275"
                           z3="0.13945"
                           zFract="0.01925434"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16076"
                           xFract="0.02219668"
                           y3="0.05349"
                           yFract="0.00738555"
                           z3="3.65769"
                           zFract="0.50502974"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05219"
                           xFract="0.00720605"
                           y3="1.81787"
                           yFract="0.25099951"
                           z3="5.44333"
                           zFract="0.75157915"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78681"
                           xFract="0.24671095"
                           y3="0.06383"
                           yFract="0.00881323"
                           z3="5.40496"
                           zFract="0.74628127"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90767"
                           xFract="0.26339851"
                           y3="1.79045"
                           yFract="0.24721354"
                           z3="3.42134"
                           zFract="0.47239609"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22961"
                           xFract="0.99821692"
                           y3="3.72192"
                           yFract="0.51389819"
                           z3="0.05087"
                           zFract="0.00702379"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01313"
                           xFract="0.0018129"
                           y3="5.58655"
                           yFract="0.77135402"
                           z3="1.82479"
                           zFract="0.25195498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64824"
                           xFract="0.22757812"
                           y3="3.71209"
                           yFract="0.51254093"
                           z3="1.85016"
                           zFract="0.2554579"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80305"
                           xFract="0.24895327"
                           y3="5.35624"
                           yFract="0.73955433"
                           z3="7.11457"
                           zFract="0.98233295"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15329"
                           xFract="0.98767916"
                           y3="3.56749"
                           yFract="0.49257552"
                           z3="3.61745"
                           zFract="0.49947366"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06534"
                           xFract="0.00902172"
                           y3="5.47395"
                           yFract="0.75580695"
                           z3="5.48061"
                           zFract="0.75672652"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83981"
                           xFract="0.25402884"
                           y3="3.50527"
                           yFract="0.48398459"
                           z3="5.56636"
                           zFract="0.76856632"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91726"
                           xFract="0.26472263"
                           y3="5.46558"
                           yFract="0.75465128"
                           z3="3.69606"
                           zFract="0.51032762"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63454"
                           xFract="0.50183334"
                           y3="0.02535"
                           yFract="0.00350016"
                           z3="0.0504"
                           zFract="0.0069589"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58645"
                           xFract="0.49519339"
                           y3="1.74849"
                           yFract="0.24141998"
                           z3="1.70151"
                           zFract="0.23493329"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42644"
                           xFract="0.74924709"
                           y3="7.09285"
                           yFract="0.979334"
                           z3="1.95566"
                           zFract="0.27002465"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49429"
                           xFract="0.75861537"
                           y3="1.75691"
                           yFract="0.24258256"
                           z3="7.19122"
                           zFract="0.99291628"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60451"
                           xFract="0.49768699"
                           y3="7.16262"
                           yFract="0.98896738"
                           z3="3.54391"
                           zFract="0.48931975"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62367"
                           xFract="0.50033248"
                           y3="1.71358"
                           yFract="0.23659984"
                           z3="5.37493"
                           zFract="0.74213492"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.59487"
                           xFract="0.77250279"
                           y3="0.02073"
                           yFract="0.00286226"
                           z3="5.31314"
                           zFract="0.73360337"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43658"
                           xFract="0.75064715"
                           y3="1.81908"
                           yFract="0.25116658"
                           z3="3.65041"
                           zFract="0.50402456"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51377"
                           xFract="0.48515821"
                           y3="3.69304"
                           yFract="0.50991063"
                           z3="7.17757"
                           zFract="0.99103158"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.45377"
                           xFract="0.47687381"
                           y3="5.27546"
                           yFract="0.72840076"
                           z3="1.88948"
                           zFract="0.26088695"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45477"
                           xFract="0.75315871"
                           y3="3.67133"
                           yFract="0.50691306"
                           z3="1.70928"
                           zFract="0.23600612"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40805"
                           xFract="0.74670792"
                           y3="5.49022"
                           yFract="0.75805341"
                           z3="7.20125"
                           zFract="0.99430116"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71747"
                           xFract="0.51328377"
                           y3="3.47744"
                           yFract="0.48014201"
                           z3="3.60297"
                           zFract="0.49747436"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70284"
                           xFract="0.51126375"
                           y3="5.57827"
                           yFract="0.77021077"
                           z3="5.43737"
                           zFract="0.75075623"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32049"
                           xFract="0.73461821"
                           y3="3.59825"
                           yFract="0.49682265"
                           z3="5.54437"
                           zFract="0.76553008"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38422"
                           xFract="0.74341763"
                           y3="5.2126"
                           yFract="0.71972147"
                           z3="3.78431"
                           zFract="0.52251259"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s5;s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;;s4s8s17;;;s3s16s19;s7s8s15s20;s20s22;s2s13s18s22s23;s12s15s22;s3s11s16s19s21;s2s9s13s18s24s26;s25;s8s16s18s22s24s26s27;s12s16s21s25s28;s13s20s22s24s25s28s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.254">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03009"
                           xFract="0.00415463"
                           y3="0.12223"
                           yFract="0.01687671"
                           z3="0.03558"
                           zFract="0.00491265"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13061"
                           xFract="0.98454765"
                           y3="1.91402"
                           yFract="0.26427527"
                           z3="1.72938"
                           zFract="0.2387814"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83553"
                           xFract="0.25343789"
                           y3="7.21593"
                           yFract="0.99632808"
                           z3="1.70145"
                           zFract="0.23492501"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7185"
                           xFract="0.23727916"
                           y3="1.94919"
                           yFract="0.26913131"
                           z3="0.1389"
                           zFract="0.0191784"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16795"
                           xFract="0.02318943"
                           y3="0.04843"
                           yFract="0.0066869"
                           z3="3.65389"
                           zFract="0.50450506"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05969"
                           xFract="0.0082416"
                           y3="1.82518"
                           yFract="0.25200883"
                           z3="5.44395"
                           zFract="0.75166475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79487"
                           xFract="0.24782382"
                           y3="0.06485"
                           yFract="0.00895406"
                           z3="5.40681"
                           zFract="0.7465367"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90632"
                           xFract="0.26321211"
                           y3="1.77938"
                           yFract="0.24568507"
                           z3="3.41608"
                           zFract="0.47166982"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22951"
                           xFract="0.99820311"
                           y3="3.72066"
                           yFract="0.51372422"
                           z3="0.05653"
                           zFract="0.00780529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01462"
                           xFract="0.00201863"
                           y3="5.59541"
                           yFract="0.77257735"
                           z3="1.82778"
                           zFract="0.25236782"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6450"
                           xFract="0.22713076"
                           y3="3.71948"
                           yFract="0.51356129"
                           z3="1.84973"
                           zFract="0.25539853"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80808"
                           xFract="0.24964777"
                           y3="5.3556"
                           yFract="0.73946597"
                           z3="7.11742"
                           zFract="0.98272646"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15498"
                           xFract="0.9879125"
                           y3="3.55655"
                           yFract="0.49106499"
                           z3="3.61532"
                           zFract="0.49917957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06645"
                           xFract="0.00917498"
                           y3="5.47981"
                           yFract="0.75661606"
                           z3="5.47744"
                           zFract="0.75628883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84619"
                           xFract="0.25490975"
                           y3="3.50585"
                           yFract="0.48406467"
                           z3="5.57995"
                           zFract="0.77044274"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93172"
                           xFract="0.26671917"
                           y3="5.47752"
                           yFract="0.75629988"
                           z3="3.69273"
                           zFract="0.50986783"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6301"
                           xFract="0.50122029"
                           y3="0.02578"
                           yFract="0.00355953"
                           z3="0.05173"
                           zFract="0.00714254"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59196"
                           xFract="0.49595417"
                           y3="1.74867"
                           yFract="0.24144483"
                           z3="1.70344"
                           zFract="0.23519977"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40849"
                           xFract="0.74676867"
                           y3="7.08552"
                           yFract="0.97832192"
                           z3="1.95628"
                           zFract="0.27011025"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49341"
                           xFract="0.75849386"
                           y3="1.75776"
                           yFract="0.24269992"
                           z3="7.18777"
                           zFract="0.99243993"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59273"
                           xFract="0.49606049"
                           y3="7.15593"
                           yFract="0.98804367"
                           z3="3.54874"
                           zFract="0.48998664"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61925"
                           xFract="0.4997222"
                           y3="1.69961"
                           yFract="0.23467095"
                           z3="5.36856"
                           zFract="0.7412554"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60027"
                           xFract="0.77324839"
                           y3="0.01398"
                           yFract="0.00193027"
                           z3="5.30971"
                           zFract="0.73312978"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43361"
                           xFract="0.75023707"
                           y3="1.8264"
                           yFract="0.25217728"
                           z3="3.6521"
                           zFract="0.50425791"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5024"
                           xFract="0.48358832"
                           y3="3.69876"
                           yFract="0.51070041"
                           z3="7.18252"
                           zFract="0.99171504"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.44471"
                           xFract="0.47562286"
                           y3="5.26539"
                           yFract="0.72701036"
                           z3="1.89598"
                           zFract="0.26178443"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45873"
                           xFract="0.75370548"
                           y3="3.67635"
                           yFract="0.50760619"
                           z3="1.70835"
                           zFract="0.23587771"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4051"
                           xFract="0.7463006"
                           y3="5.48105"
                           yFract="0.75678727"
                           z3="7.19237"
                           zFract="0.99307507"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71933"
                           xFract="0.51354058"
                           y3="3.46888"
                           yFract="0.4789601"
                           z3="3.60083"
                           zFract="0.49717888"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69773"
                           xFract="0.5105582"
                           y3="5.58449"
                           yFract="0.77106959"
                           z3="5.4454"
                           zFract="0.75186496"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3257"
                           xFract="0.73533757"
                           y3="3.6098"
                           yFract="0.4984174"
                           z3="5.5468"
                           zFract="0.7658656"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37425"
                           xFract="0.74204103"
                           y3="5.20942"
                           yFract="0.71928239"
                           z3="3.78684"
                           zFract="0.52286192"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s5;s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;;s4s8s17;;;s3s16s19;s7s8s15s20;s20s22;s2s13s18s22s23;s12s15;s3s11s16s19s21;s2s9s13s18s24s26;s25;s8s18s22s24s26s27;s12s16s21s25s28;s13s20s22s24s25s28s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.255">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03696"
                           xFract="0.00510319"
                           y3="0.12934"
                           yFract="0.01785842"
                           z3="0.02952"
                           zFract="0.00407593"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12847"
                           xFract="0.98425218"
                           y3="1.91762"
                           yFract="0.26477234"
                           z3="1.72297"
                           zFract="0.23789635"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83387"
                           xFract="0.25320869"
                           y3="7.2081"
                           yFract="0.99524696"
                           z3="1.69695"
                           zFract="0.23430368"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72654"
                           xFract="0.23838927"
                           y3="1.95727"
                           yFract="0.27024695"
                           z3="0.13779"
                           zFract="0.01902514"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.17415"
                           xFract="0.02404548"
                           y3="0.04338"
                           yFract="0.00598962"
                           z3="3.64932"
                           zFract="0.50387406"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06688"
                           xFract="0.00923435"
                           y3="1.83284"
                           yFract="0.25306647"
                           z3="5.44432"
                           zFract="0.75171584"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80328"
                           xFract="0.24898502"
                           y3="0.06584"
                           yFract="0.00909075"
                           z3="5.40942"
                           zFract="0.74689708"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90424"
                           xFract="0.26292491"
                           y3="1.76897"
                           yFract="0.24424772"
                           z3="3.41193"
                           zFract="0.47109682"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22894"
                           xFract="0.99812441"
                           y3="3.71937"
                           yFract="0.51354611"
                           z3="0.06121"
                           zFract="0.00845147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01606"
                           xFract="0.00221746"
                           y3="5.60312"
                           yFract="0.7736419"
                           z3="1.83088"
                           zFract="0.25279585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64235"
                           xFract="0.22676487"
                           y3="3.72639"
                           yFract="0.51451538"
                           z3="1.84968"
                           zFract="0.25539163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81305"
                           xFract="0.250334"
                           y3="5.35646"
                           yFract="0.73958471"
                           z3="7.12112"
                           zFract="0.98323734"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15748"
                           xFract="0.98825768"
                           y3="3.54629"
                           yFract="0.48964836"
                           z3="3.61373"
                           zFract="0.49896003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06715"
                           xFract="0.00927163"
                           y3="5.48497"
                           yFract="0.75732852"
                           z3="5.47369"
                           zFract="0.75577105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85198"
                           xFract="0.2557092"
                           y3="3.50685"
                           yFract="0.48420274"
                           z3="5.59083"
                           zFract="0.77194497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94451"
                           xFract="0.26848513"
                           y3="5.48815"
                           yFract="0.7577676"
                           z3="3.68989"
                           zFract="0.5094757"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62586"
                           xFract="0.50063486"
                           y3="0.02578"
                           yFract="0.00355953"
                           z3="0.05246"
                           zFract="0.00724333"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59848"
                           xFract="0.49685441"
                           y3="1.74968"
                           yFract="0.24158429"
                           z3="1.70567"
                           zFract="0.23550768"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39075"
                           xFract="0.74431925"
                           y3="7.0790"
                           yFract="0.97742168"
                           z3="1.95641"
                           zFract="0.2701282"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49154"
                           xFract="0.75823566"
                           y3="1.75881"
                           yFract="0.2428449"
                           z3="7.18451"
                           zFract="0.99198981"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58173"
                           xFract="0.49454168"
                           y3="7.1502"
                           yFract="0.98725251"
                           z3="3.55373"
                           zFract="0.49067563"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61498"
                           xFract="0.49913262"
                           y3="1.68607"
                           yFract="0.23280144"
                           z3="5.36289"
                           zFract="0.74047252"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60473"
                           xFract="0.77386419"
                           y3="0.00723"
                           yFract="0.00099827"
                           z3="5.30682"
                           zFract="0.73273074"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43096"
                           xFract="0.74987118"
                           y3="1.83301"
                           yFract="0.25308994"
                           z3="3.65323"
                           zFract="0.50441393"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49273"
                           xFract="0.48225315"
                           y3="3.7036"
                           yFract="0.51136869"
                           z3="7.18844"
                           zFract="0.99253244"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.43734"
                           xFract="0.47460526"
                           y3="5.25625"
                           yFract="0.72574837"
                           z3="1.90143"
                           zFract="0.26253693"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4618"
                           xFract="0.75412936"
                           y3="3.6814"
                           yFract="0.50830346"
                           z3="1.70781"
                           zFract="0.23580315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40245"
                           xFract="0.7459347"
                           y3="5.47236"
                           yFract="0.75558742"
                           z3="7.1842"
                           zFract="0.99194701"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71995"
                           xFract="0.51362619"
                           y3="3.46102"
                           yFract="0.47787484"
                           z3="3.5988"
                           zFract="0.4968986"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69197"
                           xFract="0.50976289"
                           y3="5.59011"
                           yFract="0.77184556"
                           z3="5.45355"
                           zFract="0.75299026"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33153"
                           xFract="0.73614254"
                           y3="3.62069"
                           yFract="0.49992102"
                           z3="5.54917"
                           zFract="0.76619284"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36514"
                           xFract="0.74078319"
                           y3="5.20769"
                           yFract="0.71904353"
                           z3="3.78799"
                           zFract="0.5230207"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s5;s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;;s4s8s17;;;s3s16s19;s7s8s15s20;s20s22;s2s13s18s22s23;s12s15;s3s11s16s19s21;s2s9s13s18s24s26;s25;s8s18s22s24s26s27;s12s16s21s25s28;s13s20s22s24s25s28s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.256">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04349"
                           xFract="0.00600481"
                           y3="0.13522"
                           yFract="0.01867029"
                           z3="0.02332"
                           zFract="0.00321987"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1266"
                           xFract="0.98399398"
                           y3="1.92005"
                           yFract="0.26510785"
                           z3="1.71788"
                           zFract="0.23719355"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83216"
                           xFract="0.25297258"
                           y3="7.20044"
                           yFract="0.99418932"
                           z3="1.69289"
                           zFract="0.2337431"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73504"
                           xFract="0.23956289"
                           y3="1.96407"
                           yFract="0.27118585"
                           z3="0.13623"
                           zFract="0.01880974"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1793"
                           xFract="0.02475656"
                           y3="0.03841"
                           yFract="0.0053034"
                           z3="3.64408"
                           zFract="0.50315056"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07371"
                           xFract="0.01017739"
                           y3="1.84072"
                           yFract="0.25415449"
                           z3="5.44443"
                           zFract="0.75173103"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81189"
                           xFract="0.25017383"
                           y3="0.06678"
                           yFract="0.00922054"
                           z3="5.41277"
                           zFract="0.74735962"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90147"
                           xFract="0.26254245"
                           y3="1.75932"
                           yFract="0.24291532"
                           z3="3.40884"
                           zFract="0.47067017"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22794"
                           xFract="0.99798634"
                           y3="3.71811"
                           yFract="0.51337213"
                           z3="0.06487"
                           zFract="0.00895682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01737"
                           xFract="0.00239834"
                           y3="5.60967"
                           yFract="0.77454628"
                           z3="1.83405"
                           zFract="0.25323354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64023"
                           xFract="0.22647215"
                           y3="3.73272"
                           yFract="0.51538939"
                           z3="1.85006"
                           zFract="0.2554441"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81782"
                           xFract="0.25099261"
                           y3="5.35885"
                           yFract="0.7399147"
                           z3="7.12562"
                           zFract="0.98385867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16076"
                           xFract="0.98871057"
                           y3="3.53683"
                           yFract="0.48834219"
                           z3="3.61269"
                           zFract="0.49881643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06752"
                           xFract="0.00932272"
                           y3="5.4894"
                           yFract="0.75794019"
                           z3="5.46941"
                           zFract="0.7551801"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85713"
                           xFract="0.25642028"
                           y3="3.50831"
                           yFract="0.48440433"
                           z3="5.59888"
                           zFract="0.77305646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95544"
                           xFract="0.26999427"
                           y3="5.4973"
                           yFract="0.75903097"
                           z3="3.68765"
                           zFract="0.50916642"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62188"
                           xFract="0.50008533"
                           y3="0.0254"
                           yFract="0.00350706"
                           z3="0.05263"
                           zFract="0.0072668"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60594"
                           xFract="0.49788444"
                           y3="1.75147"
                           yFract="0.24183144"
                           z3="1.70818"
                           zFract="0.23585424"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37334"
                           xFract="0.74191539"
                           y3="7.07327"
                           yFract="0.97663052"
                           z3="1.95607"
                           zFract="0.27008126"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48871"
                           xFract="0.75784492"
                           y3="1.76002"
                           yFract="0.24301197"
                           z3="7.18138"
                           zFract="0.99155764"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57169"
                           xFract="0.49315542"
                           y3="7.14555"
                           yFract="0.98661047"
                           z3="3.5588"
                           zFract="0.49137566"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61094"
                           xFract="0.49857481"
                           y3="1.67311"
                           yFract="0.23101201"
                           z3="5.35795"
                           zFract="0.73979044"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60827"
                           xFract="0.77435297"
                           y3="0.00059"
                           yFract="0.00008146"
                           z3="5.30445"
                           zFract="0.73240351"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42868"
                           xFract="0.74955637"
                           y3="1.83877"
                           yFract="0.25388525"
                           z3="3.65381"
                           zFract="0.50449401"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48498"
                           xFract="0.48118308"
                           y3="3.70751"
                           yFract="0.51190856"
                           z3="7.19531"
                           zFract="0.993481"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.43179"
                           xFract="0.47383895"
                           y3="5.24811"
                           yFract="0.72462445"
                           z3="1.90576"
                           zFract="0.26313479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46396"
                           xFract="0.7544276"
                           y3="3.68647"
                           yFract="0.50900349"
                           z3="1.70767"
                           zFract="0.23578382"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40012"
                           xFract="0.74561299"
                           y3="5.46425"
                           yFract="0.75446764"
                           z3="7.17682"
                           zFract="0.99092802"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71929"
                           xFract="0.51353506"
                           y3="3.45388"
                           yFract="0.476889"
                           z3="3.59692"
                           zFract="0.49663902"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68561"
                           xFract="0.50888475"
                           y3="5.59506"
                           yFract="0.77252902"
                           z3="5.46174"
                           zFract="0.75412108"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33785"
                           xFract="0.73701516"
                           y3="3.63078"
                           yFract="0.50131418"
                           z3="5.55147"
                           zFract="0.7665104"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35693"
                           xFract="0.7396496"
                           y3="5.20739"
                           yFract="0.7190021"
                           z3="3.78777"
                           zFract="0.52299033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s5;s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;;s4s8s17;;;s3s16s19;s7s8s15s20;s20s22;s2s13s18s22s23;s12s15;s3s11s16s19s21;s2s9s13s18s24s26;s25;s8s18s22s24s26s27;s12s16s21s25s28;s13s20s22s24s25s28s29s30;s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.257">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04962"
                           xFract="0.0068512"
                           y3="0.13989"
                           yFract="0.01931509"
                           z3="0.0170"
                           zFract="0.00234725"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12499"
                           xFract="0.98377168"
                           y3="1.92128"
                           yFract="0.26527768"
                           z3="1.7141"
                           zFract="0.23667164"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83046"
                           xFract="0.25273786"
                           y3="7.19304"
                           yFract="0.99316758"
                           z3="1.68925"
                           zFract="0.23324051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74395"
                           xFract="0.24079313"
                           y3="1.96952"
                           yFract="0.27193835"
                           z3="0.13432"
                           zFract="0.01854602"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18336"
                           xFract="0.02531714"
                           y3="0.03357"
                           yFract="0.00463512"
                           z3="3.63825"
                           zFract="0.50234559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08013"
                           xFract="0.01106382"
                           y3="1.84875"
                           yFract="0.25526322"
                           z3="5.44426"
                           zFract="0.75170755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82052"
                           xFract="0.25136541"
                           y3="0.06766"
                           yFract="0.00934205"
                           z3="5.41682"
                           zFract="0.74791882"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89804"
                           xFract="0.26206886"
                           y3="1.75049"
                           yFract="0.24169613"
                           z3="3.40674"
                           zFract="0.47038022"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22656"
                           xFract="0.9977958"
                           y3="3.71695"
                           yFract="0.51321197"
                           z3="0.06746"
                           zFract="0.00931443"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01847"
                           xFract="0.00255022"
                           y3="5.61505"
                           yFract="0.77528911"
                           z3="1.83723"
                           zFract="0.25367261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63857"
                           xFract="0.22624295"
                           y3="3.73839"
                           yFract="0.51617226"
                           z3="1.85088"
                           zFract="0.25555732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82224"
                           xFract="0.25160289"
                           y3="5.36276"
                           yFract="0.74045457"
                           z3="7.13086"
                           zFract="0.98458217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16478"
                           xFract="0.98926562"
                           y3="3.52825"
                           yFract="0.48715752"
                           z3="3.61219"
                           zFract="0.4987474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06766"
                           xFract="0.00934205"
                           y3="5.49306"
                           yFract="0.75844554"
                           z3="5.46463"
                           zFract="0.75452011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8616"
                           xFract="0.25703746"
                           y3="3.51026"
                           yFract="0.48467358"
                           z3="5.6040"
                           zFract="0.7737634"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96434"
                           xFract="0.27122313"
                           y3="5.50486"
                           yFract="0.7600748"
                           z3="3.68609"
                           zFract="0.50895102"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61821"
                           xFract="0.4995786"
                           y3="0.02466"
                           yFract="0.00340489"
                           z3="0.05228"
                           zFract="0.00721848"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61426"
                           xFract="0.49903321"
                           y3="1.75398"
                           yFract="0.242178"
                           z3="1.71095"
                           zFract="0.2362367"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35634"
                           xFract="0.73956814"
                           y3="7.0683"
                           yFract="0.9759443"
                           z3="1.95525"
                           zFract="0.26996804"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48493"
                           xFract="0.757323"
                           y3="1.76138"
                           yFract="0.24319975"
                           z3="7.17836"
                           zFract="0.99114066"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56276"
                           xFract="0.49192243"
                           y3="7.14209"
                           yFract="0.98613273"
                           z3="3.56387"
                           zFract="0.49207569"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60723"
                           xFract="0.49806255"
                           y3="1.66085"
                           yFract="0.22931923"
                           z3="5.35375"
                           zFract="0.73921053"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.61093"
                           xFract="0.77472025"
                           y3="7.23667"
                           yFract="0.99919172"
                           z3="5.30256"
                           zFract="0.73214255"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42683"
                           xFract="0.74930093"
                           y3="1.84362"
                           yFract="0.2545549"
                           z3="3.65389"
                           zFract="0.50450506"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47926"
                           xFract="0.4803933"
                           y3="3.71047"
                           yFract="0.51231725"
                           z3="7.20309"
                           zFract="0.99455521"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.42814"
                           xFract="0.47333499"
                           y3="5.24101"
                           yFract="0.72364413"
                           z3="1.90896"
                           zFract="0.26357662"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46522"
                           xFract="0.75460157"
                           y3="3.69155"
                           yFract="0.5097049"
                           z3="1.70793"
                           zFract="0.23581972"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39816"
                           xFract="0.74534237"
                           y3="5.45681"
                           yFract="0.75344038"
                           z3="7.17032"
                           zFract="0.99003055"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71734"
                           xFract="0.51326582"
                           y3="3.44749"
                           yFract="0.47600671"
                           z3="3.59525"
                           zFract="0.49640843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67875"
                           xFract="0.50793756"
                           y3="5.59932"
                           yFract="0.77311722"
                           z3="5.46994"
                           zFract="0.75525328"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34457"
                           xFract="0.73794302"
                           y3="3.63997"
                           yFract="0.50258308"
                           z3="5.55369"
                           zFract="0.76681693"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34963"
                           xFract="0.73864167"
                           y3="5.20845"
                           yFract="0.71914846"
                           z3="3.7862"
                           zFract="0.52277355"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s5;s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;;s4s8s17;;;s3s16s19;s7s8s15s20;s21;s2s13s18s22;s12s15;s3s11s16s19s21;s2s9s13s18s24s26;s23s25;s8s18s22s24s26s27;s12s16s21s23s25s28;s13s20s22s24s25s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.258">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05534"
                           xFract="0.00764098"
                           y3="0.14337"
                           yFract="0.01979559"
                           z3="0.01058"
                           zFract="0.00146082"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12366"
                           xFract="0.98358804"
                           y3="1.92131"
                           yFract="0.26528183"
                           z3="1.71159"
                           zFract="0.23632507"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82882"
                           xFract="0.25251142"
                           y3="7.1860"
                           yFract="0.99219554"
                           z3="1.68601"
                           zFract="0.23279315"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75321"
                           xFract="0.24207169"
                           y3="1.97357"
                           yFract="0.27249754"
                           z3="0.13215"
                           zFract="0.0182464"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18633"
                           xFract="0.02572722"
                           y3="0.02892"
                           yFract="0.00399308"
                           z3="3.63194"
                           zFract="0.50147435"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08613"
                           xFract="0.01189226"
                           y3="1.85683"
                           yFract="0.25637885"
                           z3="5.44382"
                           zFract="0.7516468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82899"
                           xFract="0.25253489"
                           y3="0.06844"
                           yFract="0.00944974"
                           z3="5.42155"
                           zFract="0.74857191"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89398"
                           xFract="0.26150828"
                           y3="1.74252"
                           yFract="0.24059568"
                           z3="3.40557"
                           zFract="0.47021867"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22487"
                           xFract="0.99756245"
                           y3="3.71593"
                           yFract="0.51307113"
                           z3="0.06898"
                           zFract="0.0095243"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01928"
                           xFract="0.00266206"
                           y3="5.61926"
                           yFract="0.7758704"
                           z3="1.84039"
                           zFract="0.25410893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63731"
                           xFract="0.22606898"
                           y3="3.74334"
                           yFract="0.51685573"
                           z3="1.85217"
                           zFract="0.25573543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82618"
                           xFract="0.2521469"
                           y3="5.36815"
                           yFract="0.74119879"
                           z3="7.13679"
                           zFract="0.98540095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16949"
                           xFract="0.98991595"
                           y3="3.5206"
                           yFract="0.48610125"
                           z3="3.61222"
                           zFract="0.49875154"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06763"
                           xFract="0.0093379"
                           y3="5.49591"
                           yFract="0.75883905"
                           z3="5.45941"
                           zFract="0.75379937"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86542"
                           xFract="0.2575649"
                           y3="3.51273"
                           yFract="0.48501462"
                           z3="5.60619"
                           zFract="0.77406578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9711"
                           xFract="0.2721565"
                           y3="5.51071"
                           yFract="0.76088253"
                           z3="3.68525"
                           zFract="0.50883504"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61486"
                           xFract="0.49911605"
                           y3="0.02362"
                           yFract="0.00326129"
                           z3="0.05146"
                           zFract="0.00710526"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62338"
                           xFract="0.50029244"
                           y3="1.75714"
                           yFract="0.24261432"
                           z3="1.71396"
                           zFract="0.23665231"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33979"
                           xFract="0.73728302"
                           y3="7.06403"
                           yFract="0.97535472"
                           z3="1.95396"
                           zFract="0.26978992"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48026"
                           xFract="0.7566782"
                           y3="1.76288"
                           yFract="0.24340686"
                           z3="7.17542"
                           zFract="0.99073472"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55505"
                           xFract="0.49085788"
                           y3="7.13988"
                           yFract="0.98582759"
                           z3="3.56889"
                           zFract="0.49276882"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60393"
                           xFract="0.49760691"
                           y3="1.64939"
                           yFract="0.2277369"
                           z3="5.35028"
                           zFract="0.73873141"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.61273"
                           xFract="0.77496878"
                           y3="7.2305"
                           yFract="0.99833981"
                           z3="5.30113"
                           zFract="0.73194511"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42543"
                           xFract="0.74910763"
                           y3="1.84748"
                           yFract="0.25508787"
                           z3="3.65352"
                           zFract="0.50445397"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47568"
                           xFract="0.479899"
                           y3="3.71248"
                           yFract="0.51259478"
                           z3="7.21177"
                           zFract="0.99575369"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.42646"
                           xFract="0.47310302"
                           y3="5.23496"
                           yFract="0.72280879"
                           z3="1.91101"
                           zFract="0.26385967"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4656"
                           xFract="0.75465404"
                           y3="3.69664"
                           yFract="0.5104077"
                           z3="1.70861"
                           zFract="0.23591361"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39658"
                           xFract="0.74512421"
                           y3="5.45012"
                           yFract="0.75251666"
                           z3="7.16473"
                           zFract="0.98925872"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71409"
                           xFract="0.51281708"
                           y3="3.44186"
                           yFract="0.47522935"
                           z3="3.59383"
                           zFract="0.49621237"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67144"
                           xFract="0.50692825"
                           y3="5.60283"
                           yFract="0.77360185"
                           z3="5.47808"
                           zFract="0.7563772"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35162"
                           xFract="0.73891643"
                           y3="3.6482"
                           yFract="0.50371942"
                           z3="5.55579"
                           zFract="0.76710688"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34322"
                           xFract="0.73775662"
                           y3="5.21081"
                           yFract="0.71947432"
                           z3="3.78332"
                           zFract="0.5223759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s5;s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;;s4s8s17;;;s3s16s19;s7s8s15s20;;s2s13s18s22;s12s15;s3s11s16s19s21;s2s9s13s18s24s26;s23s25;s8s18s22s24s26s27;s12s16s21s23s25s28;s13s20s22s24s25s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.259">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06061"
                           xFract="0.00836863"
                           y3="0.1457"
                           yFract="0.0201173"
                           z3="0.00405"
                           zFract="0.0005592"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1226"
                           xFract="0.98344168"
                           y3="1.92013"
                           yFract="0.2651189"
                           z3="1.71029"
                           zFract="0.23614558"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8273"
                           xFract="0.25230155"
                           y3="7.17937"
                           yFract="0.99128011"
                           z3="1.68318"
                           zFract="0.23240241"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76281"
                           xFract="0.24339719"
                           y3="1.97622"
                           yFract="0.27286344"
                           z3="0.1298"
                           zFract="0.01792193"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18819"
                           xFract="0.02598404"
                           y3="0.02448"
                           yFract="0.00338004"
                           z3="3.62523"
                           zFract="0.50054788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09168"
                           xFract="0.01265857"
                           y3="1.8649"
                           yFract="0.25749311"
                           z3="5.44312"
                           zFract="0.75155015"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83716"
                           xFract="0.25366295"
                           y3="0.06912"
                           yFract="0.00954363"
                           z3="5.42693"
                           zFract="0.74931474"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88933"
                           xFract="0.26086624"
                           y3="1.73542"
                           yFract="0.23961536"
                           z3="3.40526"
                           zFract="0.47017587"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22291"
                           xFract="0.99729183"
                           y3="3.71508"
                           yFract="0.51295377"
                           z3="0.06944"
                           zFract="0.00958782"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01972"
                           xFract="0.00272281"
                           y3="5.6223"
                           yFract="0.77629014"
                           z3="1.84348"
                           zFract="0.25453557"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63639"
                           xFract="0.22594195"
                           y3="3.74752"
                           yFract="0.51743287"
                           z3="1.85392"
                           zFract="0.25597706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82957"
                           xFract="0.25261497"
                           y3="5.37497"
                           yFract="0.74214045"
                           z3="7.14336"
                           zFract="0.98630809"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17488"
                           xFract="0.99066016"
                           y3="3.51393"
                           yFract="0.4851803"
                           z3="3.61276"
                           zFract="0.4988261"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06751"
                           xFract="0.00932134"
                           y3="5.49794"
                           yFract="0.75911933"
                           z3="5.45377"
                           zFract="0.75302063"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86862"
                           xFract="0.25800674"
                           y3="3.51578"
                           yFract="0.48543574"
                           z3="5.60548"
                           zFract="0.77396775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97565"
                           xFract="0.27278474"
                           y3="5.51479"
                           yFract="0.76144587"
                           z3="3.68517"
                           zFract="0.508824"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61186"
                           xFract="0.49870183"
                           y3="0.0223"
                           yFract="0.00307904"
                           z3="0.05025"
                           zFract="0.00693819"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63322"
                           xFract="0.50165108"
                           y3="1.76089"
                           yFract="0.24313209"
                           z3="1.71721"
                           zFract="0.23710104"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.32374"
                           xFract="0.73506695"
                           y3="7.06044"
                           yFract="0.97485904"
                           z3="1.95218"
                           zFract="0.26954415"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47471"
                           xFract="0.75591189"
                           y3="1.76449"
                           yFract="0.24362915"
                           z3="7.17253"
                           zFract="0.99033569"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54866"
                           xFract="0.48997559"
                           y3="7.13898"
                           yFract="0.98570333"
                           z3="3.57382"
                           zFract="0.49344952"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6011"
                           xFract="0.49721616"
                           y3="1.63883"
                           yFract="0.22627885"
                           z3="5.34753"
                           zFract="0.73835171"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.6137"
                           xFract="0.77510271"
                           y3="7.22465"
                           yFract="0.99753208"
                           z3="5.30013"
                           zFract="0.73180703"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4245"
                           xFract="0.74897922"
                           y3="1.85032"
                           yFract="0.25548"
                           z3="3.65273"
                           zFract="0.50434489"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47425"
                           xFract="0.47970155"
                           y3="3.71351"
                           yFract="0.512737"
                           z3="7.22128"
                           zFract="0.99706677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.42678"
                           xFract="0.47314721"
                           y3="5.2300"
                           yFract="0.72212394"
                           z3="1.91193"
                           zFract="0.2639867"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46513"
                           xFract="0.75458915"
                           y3="3.70172"
                           yFract="0.51110911"
                           z3="1.70972"
                           zFract="0.23606687"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39541"
                           xFract="0.74496267"
                           y3="5.44423"
                           yFract="0.75170341"
                           z3="7.1601"
                           zFract="0.98861944"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70955"
                           xFract="0.51219023"
                           y3="3.43698"
                           yFract="0.47455556"
                           z3="3.5927"
                           zFract="0.49605635"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66374"
                           xFract="0.50586508"
                           y3="5.60555"
                           yFract="0.77397741"
                           z3="5.48613"
                           zFract="0.75748869"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35892"
                           xFract="0.73992437"
                           y3="3.65542"
                           yFract="0.50471631"
                           z3="5.55774"
                           zFract="0.76737612"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33766"
                           xFract="0.73698893"
                           y3="5.21441"
                           yFract="0.71997138"
                           z3="3.77917"
                           zFract="0.5218029"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;s5;s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;;s4s8s17;;;s3s16s19;s7s8s15s20;;s2s13s18s22;s12s15;s3s11s16s19s21;s2s9s13s18s24s26;s23s25;s8s18s22s24s26s27;s12s16s21s23s25s28;s13s20s22s24s25s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.260">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06542"
                           xFract="0.00903276"
                           y3="0.14694"
                           yFract="0.02028851"
                           z3="7.23993"
                           zFract="0.99964184"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12181"
                           xFract="0.98333261"
                           y3="1.91774"
                           yFract="0.26478891"
                           z3="1.71015"
                           zFract="0.23612625"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82596"
                           xFract="0.25211653"
                           y3="7.17324"
                           yFract="0.99043372"
                           z3="1.68075"
                           zFract="0.23206689"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77269"
                           xFract="0.24476136"
                           y3="1.97745"
                           yFract="0.27303327"
                           z3="0.12733"
                           zFract="0.01758089"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18894"
                           xFract="0.02608759"
                           y3="0.02029"
                           yFract="0.00280151"
                           z3="3.6182"
                           zFract="0.49957722"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09675"
                           xFract="0.0133586"
                           y3="1.87288"
                           yFract="0.25859493"
                           z3="5.44218"
                           zFract="0.75142036"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84487"
                           xFract="0.2547275"
                           y3="0.06966"
                           yFract="0.00961819"
                           z3="5.4329"
                           zFract="0.75013904"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88412"
                           xFract="0.26014688"
                           y3="1.72922"
                           yFract="0.23875931"
                           z3="3.40575"
                           zFract="0.47024352"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22077"
                           xFract="0.99699635"
                           y3="3.7144"
                           yFract="0.51285988"
                           z3="0.06884"
                           zFract="0.00950497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01972"
                           xFract="0.00272281"
                           y3="5.62419"
                           yFract="0.7765511"
                           z3="1.84647"
                           zFract="0.25494841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63576"
                           xFract="0.22585496"
                           y3="3.75089"
                           yFract="0.51789818"
                           z3="1.85613"
                           zFract="0.2562822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83232"
                           xFract="0.25299467"
                           y3="5.38313"
                           yFract="0.74326713"
                           z3="7.15052"
                           zFract="0.98729669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18089"
                           xFract="0.99148998"
                           y3="3.50828"
                           yFract="0.48440019"
                           z3="3.6138"
                           zFract="0.4989697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06735"
                           xFract="0.00929924"
                           y3="5.49915"
                           yFract="0.7592864"
                           z3="5.44774"
                           zFract="0.75218805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87125"
                           xFract="0.25836987"
                           y3="3.51945"
                           yFract="0.48594247"
                           z3="5.60193"
                           zFract="0.77347759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97793"
                           xFract="0.27309954"
                           y3="5.51703"
                           yFract="0.76175516"
                           z3="3.68587"
                           zFract="0.50892065"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60925"
                           xFract="0.49834146"
                           y3="0.02077"
                           yFract="0.00286778"
                           z3="0.04869"
                           zFract="0.00672279"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64372"
                           xFract="0.50310085"
                           y3="1.7652"
                           yFract="0.24372719"
                           z3="1.72069"
                           zFract="0.23758154"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30822"
                           xFract="0.73292405"
                           y3="7.05747"
                           yFract="0.97444896"
                           z3="1.94991"
                           zFract="0.26923073"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46836"
                           xFract="0.75503512"
                           y3="1.76619"
                           yFract="0.24386388"
                           z3="7.16966"
                           zFract="0.98993942"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54365"
                           xFract="0.48928385"
                           y3="7.13942"
                           yFract="0.98576408"
                           z3="3.57862"
                           zFract="0.49411227"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59881"
                           xFract="0.49689998"
                           y3="1.62925"
                           yFract="0.22495611"
                           z3="5.3455"
                           zFract="0.73807142"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.61386"
                           xFract="0.7751248"
                           y3="7.21918"
                           yFract="0.99677681"
                           z3="5.29953"
                           zFract="0.73172419"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42407"
                           xFract="0.74891985"
                           y3="1.85213"
                           yFract="0.25572991"
                           z3="3.65156"
                           zFract="0.50418335"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47497"
                           xFract="0.47980096"
                           y3="3.7136"
                           yFract="0.51274942"
                           z3="7.23155"
                           zFract="0.99848478"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.42911"
                           xFract="0.47346892"
                           y3="5.22614"
                           yFract="0.72159098"
                           z3="1.91177"
                           zFract="0.26396461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46385"
                           xFract="0.75441241"
                           y3="3.70679"
                           yFract="0.51180914"
                           z3="1.71127"
                           zFract="0.23628089"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39463"
                           xFract="0.74485497"
                           y3="5.43919"
                           yFract="0.75100752"
                           z3="7.15648"
                           zFract="0.98811961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70373"
                           xFract="0.51138664"
                           y3="3.43287"
                           yFract="0.47398807"
                           z3="3.59191"
                           zFract="0.49594727"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65572"
                           xFract="0.50475773"
                           y3="5.60742"
                           yFract="0.77423561"
                           z3="5.49404"
                           zFract="0.75858085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36643"
                           xFract="0.7409613"
                           y3="3.66161"
                           yFract="0.50557099"
                           z3="5.55945"
                           zFract="0.76761223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33292"
                           xFract="0.73633446"
                           y3="5.21919"
                           yFract="0.72063137"
                           z3="3.77381"
                           zFract="0.52106282"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s5;s1s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;s4;s4s8s17;;;s3s16s19;s7s8s15s20;;s2s13s18s22;s12s15;s3s11s16s19s21;s2s9s13s18s24s26;s23s25;s8s18s22s24s26s27;s12s16s21s23s25s28;s13s20s24s25s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.261">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06975"
                           xFract="0.00963062"
                           y3="0.14712"
                           yFract="0.02031336"
                           z3="7.2332"
                           zFract="0.9987126"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12127"
                           xFract="0.98325805"
                           y3="1.91415"
                           yFract="0.26429322"
                           z3="1.71107"
                           zFract="0.23625327"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82483"
                           xFract="0.2519605"
                           y3="7.16767"
                           yFract="0.98966465"
                           z3="1.67874"
                           zFract="0.23178936"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78284"
                           xFract="0.2461628"
                           y3="1.9773"
                           yFract="0.27301256"
                           z3="0.12478"
                           zFract="0.0172288"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18856"
                           xFract="0.02603512"
                           y3="0.01638"
                           yFract="0.00226164"
                           z3="3.61093"
                           zFract="0.49857343"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10134"
                           xFract="0.01399236"
                           y3="1.88071"
                           yFract="0.25967605"
                           z3="5.44102"
                           zFract="0.7512602"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85197"
                           xFract="0.25570782"
                           y3="0.07006"
                           yFract="0.00967342"
                           z3="5.43944"
                           zFract="0.75104204"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87838"
                           xFract="0.25935434"
                           y3="1.72391"
                           yFract="0.23802614"
                           z3="3.40698"
                           zFract="0.47041335"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2185"
                           xFract="0.99668292"
                           y3="3.71389"
                           yFract="0.51278946"
                           z3="0.06722"
                           zFract="0.00928129"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01919"
                           xFract="0.00264963"
                           y3="5.62491"
                           yFract="0.77665052"
                           z3="1.84933"
                           zFract="0.2553433"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63539"
                           xFract="0.22580388"
                           y3="3.75342"
                           yFract="0.51824751"
                           z3="1.85877"
                           zFract="0.25664672"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83438"
                           xFract="0.25327911"
                           y3="5.39252"
                           yFract="0.74456364"
                           z3="7.15822"
                           zFract="0.98835986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18749"
                           xFract="0.99240127"
                           y3="3.50368"
                           yFract="0.48376505"
                           z3="3.61532"
                           zFract="0.49917957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06722"
                           xFract="0.00928129"
                           y3="5.49952"
                           yFract="0.75933749"
                           z3="5.44134"
                           zFract="0.75130438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8734"
                           xFract="0.25866673"
                           y3="3.52381"
                           yFract="0.48654447"
                           z3="5.59565"
                           zFract="0.77261049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97794"
                           xFract="0.27310092"
                           y3="5.5174"
                           yFract="0.76180624"
                           z3="3.68732"
                           zFract="0.50912085"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60704"
                           xFract="0.49803632"
                           y3="0.01907"
                           yFract="0.00263306"
                           z3="0.04685"
                           zFract="0.00646874"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65481"
                           xFract="0.50463209"
                           y3="1.76999"
                           yFract="0.24438856"
                           z3="1.72439"
                           zFract="0.23809241"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29325"
                           xFract="0.73085709"
                           y3="7.05508"
                           yFract="0.97411897"
                           z3="1.94714"
                           zFract="0.26884826"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46123"
                           xFract="0.75405066"
                           y3="1.76797"
                           yFract="0.24410965"
                           z3="7.16681"
                           zFract="0.98954591"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54004"
                           xFract="0.4887854"
                           y3="7.1412"
                           yFract="0.98600985"
                           z3="3.58326"
                           zFract="0.49475293"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59714"
                           xFract="0.49666939"
                           y3="1.62075"
                           yFract="0.22378248"
                           z3="5.34417"
                           zFract="0.73788779"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.61325"
                           xFract="0.77504058"
                           y3="7.21414"
                           yFract="0.99608092"
                           z3="5.29932"
                           zFract="0.73169519"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42414"
                           xFract="0.74892952"
                           y3="1.8529"
                           yFract="0.25583623"
                           z3="3.65004"
                           zFract="0.50397348"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47779"
                           xFract="0.48019033"
                           y3="3.71274"
                           yFract="0.51263068"
                           z3="7.2425"
                           zFract="0.99999669"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.43342"
                           xFract="0.47406401"
                           y3="5.22342"
                           yFract="0.72121542"
                           z3="1.91057"
                           zFract="0.26379892"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46183"
                           xFract="0.7541335"
                           y3="3.71182"
                           yFract="0.51250365"
                           z3="1.71327"
                           zFract="0.23655703"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39428"
                           xFract="0.74480664"
                           y3="5.43506"
                           yFract="0.75043728"
                           z3="7.15387"
                           zFract="0.98775924"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69666"
                           xFract="0.51041046"
                           y3="3.42954"
                           yFract="0.47352829"
                           z3="3.5915"
                           zFract="0.49589066"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64745"
                           xFract="0.50361587"
                           y3="5.6084"
                           yFract="0.77437092"
                           z3="5.50174"
                           zFract="0.75964401"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37411"
                           xFract="0.7420217"
                           y3="3.66677"
                           yFract="0.50628344"
                           z3="5.56085"
                           zFract="0.76780553"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32896"
                           xFract="0.73578769"
                           y3="5.22507"
                           yFract="0.72144324"
                           z3="3.76729"
                           zFract="0.52016258"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s5;s1s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;s4;s4s8s17;;;s3s16s19;s7s8s15s20;;s2s13s18s22;s12s15;s3s11s16s19s21;s2s9s13s18s24s26;s23s25;s8s18s22s24s26s27;s12s16s21s23s25s28;s13s20s24s25s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.262">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07357"
                           xFract="0.01015806"
                           y3="0.14631"
                           yFract="0.02020152"
                           z3="7.22636"
                           zFract="0.99776818"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12098"
                           xFract="0.98321801"
                           y3="1.90939"
                           yFract="0.26363599"
                           z3="1.7130"
                           zFract="0.23651975"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82398"
                           xFract="0.25184314"
                           y3="7.1627"
                           yFract="0.98897843"
                           z3="1.67718"
                           zFract="0.23157397"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79322"
                           xFract="0.247596"
                           y3="1.97579"
                           yFract="0.27280407"
                           z3="0.12217"
                           zFract="0.01686843"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18704"
                           xFract="0.02582525"
                           y3="0.01276"
                           yFract="0.00176182"
                           z3="3.60351"
                           zFract="0.49754892"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10543"
                           xFract="0.01455708"
                           y3="1.88832"
                           yFract="0.26072679"
                           z3="5.43967"
                           zFract="0.7510738"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85832"
                           xFract="0.25658458"
                           y3="0.07027"
                           yFract="0.00970242"
                           z3="5.4465"
                           zFract="0.75201684"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87213"
                           xFract="0.25849138"
                           y3="1.7195"
                           yFract="0.23741723"
                           z3="3.40891"
                           zFract="0.47067983"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21617"
                           xFract="0.99636121"
                           y3="3.71354"
                           yFract="0.51274114"
                           z3="0.06462"
                           zFract="0.0089223"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01809"
                           xFract="0.00249775"
                           y3="5.62447"
                           yFract="0.77658976"
                           z3="1.85201"
                           zFract="0.25571334"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63526"
                           xFract="0.22578593"
                           y3="3.75508"
                           yFract="0.51847671"
                           z3="1.8618"
                           zFract="0.25706508"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83571"
                           xFract="0.25346274"
                           y3="5.40299"
                           yFract="0.74600926"
                           z3="7.16642"
                           zFract="0.98949206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19464"
                           xFract="0.99338849"
                           y3="3.50018"
                           yFract="0.4832818"
                           z3="3.61728"
                           zFract="0.49945019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06715"
                           xFract="0.00927163"
                           y3="5.49906"
                           yFract="0.75927398"
                           z3="5.43459"
                           zFract="0.75037238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87514"
                           xFract="0.25890698"
                           y3="3.52889"
                           yFract="0.48724588"
                           z3="5.58678"
                           zFract="0.77138578"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9757"
                           xFract="0.27279164"
                           y3="5.51588"
                           yFract="0.76159637"
                           z3="3.68952"
                           zFract="0.50942461"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60526"
                           xFract="0.49779055"
                           y3="0.01725"
                           yFract="0.00238177"
                           z3="0.04479"
                           zFract="0.00618431"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66645"
                           xFract="0.50623926"
                           y3="1.77524"
                           yFract="0.24511344"
                           z3="1.72833"
                           zFract="0.23863642"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27889"
                           xFract="0.72887435"
                           y3="7.05327"
                           yFract="0.97386905"
                           z3="1.94383"
                           zFract="0.26839124"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45341"
                           xFract="0.75297093"
                           y3="1.76981"
                           yFract="0.24436371"
                           z3="7.16397"
                           zFract="0.98915378"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53783"
                           xFract="0.48848026"
                           y3="7.14429"
                           yFract="0.9864365"
                           z3="3.58772"
                           zFract="0.49536874"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59613"
                           xFract="0.49652994"
                           y3="1.61342"
                           yFract="0.2227704"
                           z3="5.34352"
                           zFract="0.73779804"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.61187"
                           xFract="0.77485004"
                           y3="7.20954"
                           yFract="0.99544579"
                           z3="5.29948"
                           zFract="0.73171729"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42472"
                           xFract="0.7490096"
                           y3="1.85265"
                           yFract="0.25580171"
                           z3="3.64821"
                           zFract="0.5037208"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48262"
                           xFract="0.48085723"
                           y3="3.71097"
                           yFract="0.51238629"
                           z3="0.01149"
                           zFract="0.00158646"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.43967"
                           xFract="0.47492697"
                           y3="5.22187"
                           yFract="0.72100141"
                           z3="1.90841"
                           zFract="0.26350068"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45914"
                           xFract="0.75376209"
                           y3="3.71677"
                           yFract="0.51318712"
                           z3="1.71575"
                           zFract="0.23689946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39436"
                           xFract="0.74481769"
                           y3="5.43188"
                           yFract="0.74999821"
                           z3="7.15232"
                           zFract="0.98754523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68836"
                           xFract="0.50926445"
                           y3="3.4270"
                           yFract="0.47317758"
                           z3="3.59152"
                           zFract="0.49589342"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63898"
                           xFract="0.50244638"
                           y3="5.6084"
                           yFract="0.77437092"
                           z3="5.5092"
                           zFract="0.76067404"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38191"
                           xFract="0.74309868"
                           y3="3.67089"
                           yFract="0.50685231"
                           z3="5.56186"
                           zFract="0.76794499"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32573"
                           xFract="0.73534171"
                           y3="5.2320"
                           yFract="0.72240009"
                           z3="3.75967"
                           zFract="0.51911046"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s5;s1s5s6;s5s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;s4;s4s8s17;;;s3s16s19;s7s8s15s20;s21;s2s13s18s22;s4s11s18;s3s11s16s19s21s25;s2s9s13s18s24s25s26;s23;s8s18s22s24s26s27;s12s16s21s23s28;s13s20s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.263">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07684"
                           xFract="0.01060956"
                           y3="0.14453"
                           yFract="0.01995575"
                           z3="7.21943"
                           zFract="0.99681133"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12093"
                           xFract="0.9832111"
                           y3="1.90348"
                           yFract="0.26281998"
                           z3="1.71584"
                           zFract="0.23691188"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82344"
                           xFract="0.25176858"
                           y3="7.1584"
                           yFract="0.98838471"
                           z3="1.6761"
                           zFract="0.23142485"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8038"
                           xFract="0.24905682"
                           y3="1.97296"
                           yFract="0.27241332"
                           z3="0.1195"
                           zFract="0.01649977"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18437"
                           xFract="0.02545659"
                           y3="0.00946"
                           yFract="0.00130617"
                           z3="3.59601"
                           zFract="0.49651337"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10901"
                           xFract="0.01505138"
                           y3="1.89563"
                           yFract="0.2617361"
                           z3="5.43818"
                           zFract="0.75086807"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86377"
                           xFract="0.25733708"
                           y3="0.0703"
                           yFract="0.00970656"
                           z3="5.4540"
                           zFract="0.75305239"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86542"
                           xFract="0.2575649"
                           y3="1.71598"
                           yFract="0.23693121"
                           z3="3.4115"
                           zFract="0.47103744"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21387"
                           xFract="0.99604364"
                           y3="3.71333"
                           yFract="0.51271214"
                           z3="0.06108"
                           zFract="0.00843352"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01634"
                           xFract="0.00225612"
                           y3="5.62284"
                           yFract="0.7763647"
                           z3="1.85448"
                           zFract="0.25605438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63537"
                           xFract="0.22580112"
                           y3="3.75586"
                           yFract="0.51858441"
                           z3="1.86518"
                           zFract="0.25753177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83627"
                           xFract="0.25354006"
                           y3="5.4144"
                           yFract="0.74758468"
                           z3="7.17505"
                           zFract="0.99068363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2023"
                           xFract="0.99444614"
                           y3="3.4978"
                           yFract="0.48295318"
                           z3="3.61967"
                           zFract="0.49978019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06717"
                           xFract="0.00927439"
                           y3="5.49775"
                           yFract="0.7590931"
                           z3="5.42751"
                           zFract="0.74939482"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87657"
                           xFract="0.25910442"
                           y3="3.53473"
                           yFract="0.48805223"
                           z3="5.57546"
                           zFract="0.76982279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97128"
                           xFract="0.27218136"
                           y3="5.5125"
                           yFract="0.76112968"
                           z3="3.69241"
                           zFract="0.50982365"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60393"
                           xFract="0.49760691"
                           y3="0.01537"
                           yFract="0.00212219"
                           z3="0.04259"
                           zFract="0.00588055"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67854"
                           xFract="0.50790857"
                           y3="1.78089"
                           yFract="0.24589356"
                           z3="1.73249"
                           zFract="0.23921081"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.26517"
                           xFract="0.72697999"
                           y3="7.0520"
                           yFract="0.9736937"
                           z3="1.93998"
                           zFract="0.26785966"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44495"
                           xFract="0.75180282"
                           y3="1.7717"
                           yFract="0.24462466"
                           z3="7.16112"
                           zFract="0.98876027"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53699"
                           xFract="0.48836428"
                           y3="7.14865"
                           yFract="0.9870385"
                           z3="3.5920"
                           zFract="0.4959597"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59585"
                           xFract="0.49649128"
                           y3="1.60736"
                           yFract="0.22193368"
                           z3="5.34356"
                           zFract="0.73780356"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60974"
                           xFract="0.77455594"
                           y3="7.20542"
                           yFract="0.99487692"
                           z3="5.30001"
                           zFract="0.73179046"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42579"
                           xFract="0.74915734"
                           y3="1.8514"
                           yFract="0.25562911"
                           z3="3.64611"
                           zFract="0.50343085"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48935"
                           xFract="0.48178646"
                           y3="3.70831"
                           yFract="0.51201901"
                           z3="0.02344"
                           zFract="0.00323644"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.4478"
                           xFract="0.47604951"
                           y3="5.22151"
                           yFract="0.7209517"
                           z3="1.90539"
                           zFract="0.2630837"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45585"
                           xFract="0.75330782"
                           y3="3.7216"
                           yFract="0.51385401"
                           z3="1.71872"
                           zFract="0.23730953"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39487"
                           xFract="0.74488811"
                           y3="5.4297"
                           yFract="0.74969721"
                           z3="7.15182"
                           zFract="0.98747619"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6789"
                           xFract="0.50795828"
                           y3="3.42527"
                           yFract="0.47293872"
                           z3="3.59202"
                           zFract="0.49596246"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6304"
                           xFract="0.50126171"
                           y3="5.60736"
                           yFract="0.77422733"
                           z3="5.51634"
                           zFract="0.76165989"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38979"
                           xFract="0.7441867"
                           y3="3.67399"
                           yFract="0.50728033"
                           z3="5.56238"
                           zFract="0.76801679"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32319"
                           xFract="0.73499101"
                           y3="5.2399"
                           yFract="0.72349087"
                           z3="3.75103"
                           zFract="0.51791751"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s5;s1s5s6;s5s6s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;s4;s4s8s17;;;s3s16s19;s7s8s15s20;s21;s2s13s18s22;s4s11s18;s3s11s16s19s21s25;s2s9s13s18s24s25s26;s23;s8s15s18s22s24s26s27;s12s16s21s23s28;s13s20s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.264">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07952"
                           xFract="0.0109796"
                           y3="0.14185"
                           yFract="0.01958571"
                           z3="7.21243"
                           zFract="0.99584482"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12111"
                           xFract="0.98323595"
                           y3="1.89644"
                           yFract="0.26184794"
                           z3="1.7195"
                           zFract="0.23741723"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82323"
                           xFract="0.25173959"
                           y3="7.15484"
                           yFract="0.98789317"
                           z3="1.67556"
                           zFract="0.23135029"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81454"
                           xFract="0.25053973"
                           y3="1.96888"
                           yFract="0.27184998"
                           z3="0.11677"
                           zFract="0.01612283"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.18052"
                           xFract="0.02492501"
                           y3="0.00651"
                           yFract="0.00089886"
                           z3="3.5885"
                           zFract="0.49547644"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11205"
                           xFract="0.01547113"
                           y3="1.90256"
                           yFract="0.26269295"
                           z3="5.43657"
                           zFract="0.75064577"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86821"
                           xFract="0.25795013"
                           y3="0.07012"
                           yFract="0.00968171"
                           z3="5.46187"
                           zFract="0.75413903"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85829"
                           xFract="0.25658044"
                           y3="1.71334"
                           yFract="0.2365667"
                           z3="3.41471"
                           zFract="0.47148066"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21166"
                           xFract="0.9957385"
                           y3="3.7132"
                           yFract="0.51269419"
                           z3="0.05668"
                           zFract="0.007826"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01391"
                           xFract="0.0019206"
                           y3="5.62003"
                           yFract="0.77597672"
                           z3="1.8567"
                           zFract="0.2563609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63571"
                           xFract="0.22584806"
                           y3="3.75573"
                           yFract="0.51856646"
                           z3="1.86884"
                           zFract="0.25803712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83603"
                           xFract="0.25350693"
                           y3="5.42655"
                           yFract="0.74926227"
                           z3="7.18409"
                           zFract="0.99193182"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21042"
                           xFract="0.99556729"
                           y3="3.49659"
                           yFract="0.48278611"
                           z3="3.62245"
                           zFract="0.50016403"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06731"
                           xFract="0.00929372"
                           y3="5.49561"
                           yFract="0.75879762"
                           z3="5.42014"
                           zFract="0.74837722"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8778"
                           xFract="0.25927425"
                           y3="3.54136"
                           yFract="0.48896766"
                           z3="5.5619"
                           zFract="0.76795051"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96478"
                           xFract="0.27128388"
                           y3="5.50731"
                           yFract="0.76041308"
                           z3="3.69593"
                           zFract="0.51030967"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60309"
                           xFract="0.49749093"
                           y3="0.01347"
                           yFract="0.00185985"
                           z3="0.04029"
                           zFract="0.00556298"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69102"
                           xFract="0.50963173"
                           y3="1.78691"
                           yFract="0.24672476"
                           z3="1.73688"
                           zFract="0.23981695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.25218"
                           xFract="0.72518641"
                           y3="7.05127"
                           yFract="0.97359291"
                           z3="1.93555"
                           zFract="0.26724799"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43593"
                           xFract="0.7505574"
                           y3="1.77361"
                           yFract="0.24488838"
                           z3="7.15828"
                           zFract="0.98836814"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53744"
                           xFract="0.48842641"
                           y3="7.15419"
                           yFract="0.98780342"
                           z3="3.59607"
                           zFract="0.49652165"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59633"
                           xFract="0.49655755"
                           y3="1.60267"
                           yFract="0.22128612"
                           z3="5.34427"
                           zFract="0.73790159"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60688"
                           xFract="0.77416105"
                           y3="7.2018"
                           yFract="0.9943771"
                           z3="5.3009"
                           zFract="0.73191335"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42735"
                           xFract="0.74937273"
                           y3="1.8492"
                           yFract="0.25532535"
                           z3="3.64377"
                           zFract="0.50310776"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49783"
                           xFract="0.48295732"
                           y3="3.70478"
                           yFract="0.51153162"
                           z3="0.03567"
                           zFract="0.00492508"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.45769"
                           xFract="0.47741506"
                           y3="5.2224"
                           yFract="0.72107459"
                           z3="1.9016"
                           zFract="0.2625604"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45207"
                           xFract="0.75278591"
                           y3="3.72626"
                           yFract="0.51449743"
                           z3="1.72219"
                           zFract="0.23778865"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39583"
                           xFract="0.74502066"
                           y3="5.42856"
                           yFract="0.7495398"
                           z3="7.15238"
                           zFract="0.98755351"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66831"
                           xFract="0.50649608"
                           y3="3.42436"
                           yFract="0.47281307"
                           z3="3.59304"
                           zFract="0.49610329"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62177"
                           xFract="0.50007014"
                           y3="5.6052"
                           yFract="0.77392909"
                           z3="5.52308"
                           zFract="0.7625905"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39771"
                           xFract="0.74528024"
                           y3="3.67609"
                           yFract="0.50757029"
                           z3="5.56232"
                           zFract="0.7680085"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32131"
                           xFract="0.73473143"
                           y3="5.24871"
                           yFract="0.7247073"
                           z3="3.74145"
                           zFract="0.51659477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s5;s1s5s6;s5s6s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14;s4;s4s8s17;;;s3s16s19;s7s8s15s20;s21;s2s13s18s22;s4s11s18;s3s11s16s19s21s25;s2s9s13s18s24s25s26;s23;s8s11s15s18s22s24s26s27;s12s16s21s23s28;s13s20s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.265">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08158"
                           xFract="0.01126403"
                           y3="0.13831"
                           yFract="0.01909693"
                           z3="7.20537"
                           zFract="0.99487002"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1215"
                           xFract="0.9832898"
                           y3="1.88834"
                           yFract="0.26072955"
                           z3="1.7239"
                           zFract="0.23802475"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82338"
                           xFract="0.2517603"
                           y3="7.15208"
                           yFract="0.98751209"
                           z3="1.67562"
                           zFract="0.23135857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82538"
                           xFract="0.25203644"
                           y3="1.96364"
                           yFract="0.27112647"
                           z3="0.11397"
                           zFract="0.01573623"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1755"
                           xFract="0.02423188"
                           y3="0.00393"
                           yFract="0.00054263"
                           z3="3.58108"
                           zFract="0.49445193"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11454"
                           xFract="0.01581493"
                           y3="1.90902"
                           yFract="0.2635849"
                           z3="5.43491"
                           zFract="0.75041657"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87151"
                           xFract="0.25840577"
                           y3="0.06973"
                           yFract="0.00962786"
                           z3="5.47002"
                           zFract="0.75526432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85079"
                           xFract="0.25554489"
                           y3="1.71158"
                           yFract="0.23632369"
                           z3="3.41852"
                           zFract="0.47200672"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20964"
                           xFract="0.99545959"
                           y3="3.71313"
                           yFract="0.51268453"
                           z3="0.05148"
                           zFract="0.00710802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01076"
                           xFract="0.00148567"
                           y3="5.61602"
                           yFract="0.77542304"
                           z3="1.85864"
                           zFract="0.25662877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63633"
                           xFract="0.22593367"
                           y3="3.7547"
                           yFract="0.51842424"
                           z3="1.87271"
                           zFract="0.25857146"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8350"
                           xFract="0.25336471"
                           y3="5.43922"
                           yFract="0.75101166"
                           z3="7.19345"
                           zFract="0.99322419"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21891"
                           xFract="0.99673953"
                           y3="3.49657"
                           yFract="0.48278335"
                           z3="3.6256"
                           zFract="0.50059896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06757"
                           xFract="0.00932962"
                           y3="5.49263"
                           yFract="0.75838616"
                           z3="5.41251"
                           zFract="0.74732372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87892"
                           xFract="0.2594289"
                           y3="3.54879"
                           yFract="0.48999354"
                           z3="5.5463"
                           zFract="0.76579656"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95636"
                           xFract="0.2701213"
                           y3="5.50039"
                           yFract="0.75945761"
                           z3="3.69999"
                           zFract="0.51087024"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60276"
                           xFract="0.49744537"
                           y3="0.01162"
                           yFract="0.00160441"
                           z3="0.03797"
                           zFract="0.00524265"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70379"
                           xFract="0.51139492"
                           y3="1.79322"
                           yFract="0.247596"
                           z3="1.74151"
                           zFract="0.24045623"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.24001"
                           xFract="0.72350606"
                           y3="7.05108"
                           yFract="0.97356667"
                           z3="1.93052"
                           zFract="0.26655348"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42646"
                           xFract="0.74924985"
                           y3="1.77554"
                           yFract="0.24515487"
                           z3="7.15545"
                           zFract="0.9879774"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53909"
                           xFract="0.48865423"
                           y3="7.16078"
                           yFract="0.98871333"
                           z3="3.59993"
                           zFract="0.49705462"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59761"
                           xFract="0.49673429"
                           y3="1.59944"
                           yFract="0.22084014"
                           z3="5.34564"
                           zFract="0.73809075"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60331"
                           xFract="0.77366813"
                           y3="7.19871"
                           yFract="0.99395045"
                           z3="5.30215"
                           zFract="0.73208594"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42939"
                           xFract="0.7496544"
                           y3="1.84609"
                           yFract="0.25489595"
                           z3="3.64123"
                           zFract="0.50275705"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50789"
                           xFract="0.48434634"
                           y3="3.70043"
                           yFract="0.510931"
                           z3="0.04802"
                           zFract="0.00663029"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.46921"
                           xFract="0.47900566"
                           y3="5.22455"
                           yFract="0.72137144"
                           z3="1.89715"
                           zFract="0.26194597"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4479"
                           xFract="0.75221014"
                           y3="3.73066"
                           yFract="0.51510496"
                           z3="1.72617"
                           zFract="0.23833818"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39724"
                           xFract="0.74521534"
                           y3="5.42848"
                           yFract="0.74952876"
                           z3="7.15399"
                           zFract="0.98777581"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6567"
                           xFract="0.50489305"
                           y3="3.42429"
                           yFract="0.4728034"
                           z3="3.59462"
                           zFract="0.49632145"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61319"
                           xFract="0.49888547"
                           y3="5.60187"
                           yFract="0.7734693"
                           z3="5.52936"
                           zFract="0.7634576"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4056"
                           xFract="0.74636964"
                           y3="3.67722"
                           yFract="0.50772631"
                           z3="5.56157"
                           zFract="0.76790495"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32006"
                           xFract="0.73455884"
                           y3="5.25834"
                           yFract="0.72603695"
                           z3="3.73103"
                           zFract="0.51515604"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s5;s1s5s6;s5s6s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14s15;s4;s4s8s17;;;s3s16s19;s7s8s15s20;s21;s2s13s18s22;s4s11s18;s3s11s16s19s21s25;s2s9s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s13s20s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.266">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08294"
                           xFract="0.01145181"
                           y3="0.13397"
                           yFract="0.0184977"
                           z3="7.19831"
                           zFract="0.99389522"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12208"
                           xFract="0.98336989"
                           y3="1.87923"
                           yFract="0.2594717"
                           z3="1.72892"
                           zFract="0.23871788"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82391"
                           xFract="0.25183348"
                           y3="7.15017"
                           yFract="0.98724837"
                           z3="1.67637"
                           zFract="0.23146213"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83626"
                           xFract="0.25353868"
                           y3="1.95733"
                           yFract="0.27025523"
                           z3="0.11109"
                           zFract="0.01533858"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16931"
                           xFract="0.02337721"
                           y3="0.00173"
                           yFract="0.00023887"
                           z3="3.57383"
                           zFract="0.4934509"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11645"
                           xFract="0.01607865"
                           y3="1.91493"
                           yFract="0.26440092"
                           z3="5.43324"
                           zFract="0.75018598"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87358"
                           xFract="0.25869158"
                           y3="0.06912"
                           yFract="0.00954363"
                           z3="5.47834"
                           zFract="0.7564131"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84298"
                           xFract="0.25446654"
                           y3="1.71068"
                           yFract="0.23619942"
                           z3="3.42289"
                           zFract="0.4726101"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20786"
                           xFract="0.99521382"
                           y3="3.71307"
                           yFract="0.51267624"
                           z3="0.04558"
                           zFract="0.00629339"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00688"
                           xFract="0.00094995"
                           y3="5.61082"
                           yFract="0.77470506"
                           z3="1.86025"
                           zFract="0.25685106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63726"
                           xFract="0.22606207"
                           y3="3.75278"
                           yFract="0.51815914"
                           z3="1.8767"
                           zFract="0.25912237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83317"
                           xFract="0.25311204"
                           y3="5.45217"
                           yFract="0.75279971"
                           z3="7.20307"
                           zFract="0.99455245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22769"
                           xFract="0.99795182"
                           y3="3.49779"
                           yFract="0.4829518"
                           z3="3.62905"
                           zFract="0.50107532"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06794"
                           xFract="0.00938071"
                           y3="5.48885"
                           yFract="0.75786425"
                           z3="5.40467"
                           zFract="0.74624123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88003"
                           xFract="0.25958216"
                           y3="3.5570"
                           yFract="0.49112713"
                           z3="5.52892"
                           zFract="0.76339685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94618"
                           xFract="0.26871571"
                           y3="5.49187"
                           yFract="0.75828123"
                           z3="3.70448"
                           zFract="0.51149019"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60297"
                           xFract="0.49747436"
                           y3="0.00985"
                           yFract="0.00136002"
                           z3="0.03567"
                           zFract="0.00492508"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71671"
                           xFract="0.51317883"
                           y3="1.79979"
                           yFract="0.24850315"
                           z3="1.74637"
                           zFract="0.24112726"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.22876"
                           xFract="0.72195273"
                           y3="7.05144"
                           yFract="0.97361638"
                           z3="1.92489"
                           zFract="0.26577613"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41665"
                           xFract="0.74789535"
                           y3="1.77747"
                           yFract="0.24542135"
                           z3="7.15267"
                           zFract="0.98759355"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54182"
                           xFract="0.48903117"
                           y3="7.16827"
                           yFract="0.9897475"
                           z3="3.60359"
                           zFract="0.49755997"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5997"
                           xFract="0.49702286"
                           y3="1.59777"
                           yFract="0.22060956"
                           z3="5.34766"
                           zFract="0.73836966"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.59904"
                           xFract="0.77307856"
                           y3="7.19615"
                           yFract="0.99359698"
                           z3="5.30375"
                           zFract="0.73230686"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43188"
                           xFract="0.74999821"
                           y3="1.84213"
                           yFract="0.25434917"
                           z3="3.63852"
                           zFract="0.50238287"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51933"
                           xFract="0.4859259"
                           y3="3.6953"
                           yFract="0.51022268"
                           z3="0.06027"
                           zFract="0.00832168"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.48215"
                           xFract="0.48079233"
                           y3="5.2280"
                           yFract="0.7218478"
                           z3="1.89219"
                           zFract="0.26126113"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4435"
                           xFract="0.75160262"
                           y3="3.73474"
                           yFract="0.51566829"
                           z3="1.73067"
                           zFract="0.23895951"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39912"
                           xFract="0.74547492"
                           y3="5.42948"
                           yFract="0.74966683"
                           z3="7.15661"
                           zFract="0.98813756"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64418"
                           xFract="0.50316437"
                           y3="3.42509"
                           yFract="0.47291386"
                           z3="3.59677"
                           zFract="0.49661831"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60474"
                           xFract="0.49771875"
                           y3="5.59729"
                           yFract="0.77283693"
                           z3="5.53509"
                           zFract="0.76424876"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4134"
                           xFract="0.74744661"
                           y3="3.67742"
                           yFract="0.50775393"
                           z3="5.56005"
                           zFract="0.76769507"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31939"
                           xFract="0.73446633"
                           y3="5.2687"
                           yFract="0.72746739"
                           z3="3.7199"
                           zFract="0.51361929"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1s5;s1s5s6;s5s6s7;s2;s3;s4s8s10;;s2;s12;s6s12s14;s3s10s11s14s15;s4;s4s8s17;;;s3s16s19;s7s8s15s20;s21;s2s13s18s22;s4s11s18;s3s11s16s19s21s25;s2s9s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s13s20s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.267">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08356"
                           xFract="0.01153741"
                           y3="0.1289"
                           yFract="0.01779766"
                           z3="7.1913"
                           zFract="0.99292733"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12283"
                           xFract="0.98347344"
                           y3="1.8692"
                           yFract="0.25808682"
                           z3="1.73443"
                           zFract="0.23947867"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82481"
                           xFract="0.25195774"
                           y3="7.14916"
                           yFract="0.98710891"
                           z3="1.67786"
                           zFract="0.23166786"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8471"
                           xFract="0.2550354"
                           y3="1.95008"
                           yFract="0.2692542"
                           z3="0.1081"
                           zFract="0.01492574"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.16195"
                           xFract="0.02236099"
                           y3="7.24245"
                           yFract="0.99998978"
                           z3="3.56683"
                           zFract="0.49248439"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11778"
                           xFract="0.01626229"
                           y3="1.92021"
                           yFract="0.26512995"
                           z3="5.43163"
                           zFract="0.74996369"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87438"
                           xFract="0.25880204"
                           y3="0.0683"
                           yFract="0.00943041"
                           z3="5.4867"
                           zFract="0.75756739"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83493"
                           xFract="0.25335505"
                           y3="1.7106"
                           yFract="0.23618838"
                           z3="3.42778"
                           zFract="0.47328528"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20643"
                           xFract="0.99501638"
                           y3="3.71296"
                           yFract="0.51266106"
                           z3="0.03909"
                           zFract="0.00539729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00228"
                           xFract="0.00031481"
                           y3="5.60447"
                           yFract="0.7738283"
                           z3="1.86149"
                           zFract="0.25702228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63853"
                           xFract="0.22623743"
                           y3="3.74999"
                           yFract="0.51777391"
                           z3="1.8807"
                           zFract="0.25967467"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83056"
                           xFract="0.25275167"
                           y3="5.46513"
                           yFract="0.75458915"
                           z3="7.21287"
                           zFract="0.99590557"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23664"
                           xFract="0.99918758"
                           y3="3.50025"
                           yFract="0.48329146"
                           z3="3.63277"
                           zFract="0.50158895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06839"
                           xFract="0.00944284"
                           y3="5.48429"
                           yFract="0.75723463"
                           z3="5.39669"
                           zFract="0.7451394"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88119"
                           xFract="0.25974232"
                           y3="3.56592"
                           yFract="0.49235874"
                           z3="5.51007"
                           zFract="0.76079417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93447"
                           xFract="0.26709887"
                           y3="5.48193"
                           yFract="0.75690878"
                           z3="3.70928"
                           zFract="0.51215295"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60374"
                           xFract="0.49758068"
                           y3="0.00821"
                           yFract="0.00113358"
                           z3="0.03346"
                           zFract="0.00461994"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72965"
                           xFract="0.5149655"
                           y3="1.80652"
                           yFract="0.24943238"
                           z3="1.75146"
                           zFract="0.24183006"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.21859"
                           xFract="0.72054853"
                           y3="7.05239"
                           yFract="0.97374755"
                           z3="1.91866"
                           zFract="0.26491593"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40664"
                           xFract="0.74651323"
                           y3="1.77938"
                           yFract="0.24568507"
                           z3="7.14995"
                           zFract="0.98721799"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54547"
                           xFract="0.48953514"
                           y3="7.17651"
                           yFract="0.99088522"
                           z3="3.60704"
                           zFract="0.49803632"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60259"
                           xFract="0.49742189"
                           y3="1.59774"
                           yFract="0.22060541"
                           z3="5.35031"
                           zFract="0.73873556"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.59412"
                           xFract="0.77239924"
                           y3="7.19413"
                           yFract="0.99331808"
                           z3="5.30572"
                           zFract="0.73257886"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4348"
                           xFract="0.75040138"
                           y3="1.83743"
                           yFract="0.25370023"
                           z3="3.6357"
                           zFract="0.5019935"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53193"
                           xFract="0.48766563"
                           y3="3.68945"
                           yFract="0.50941495"
                           z3="0.07224"
                           zFract="0.00997442"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49629"
                           xFract="0.48274469"
                           y3="5.23275"
                           yFract="0.72250365"
                           z3="1.88685"
                           zFract="0.26052382"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43901"
                           xFract="0.75098267"
                           y3="3.73839"
                           yFract="0.51617226"
                           z3="1.73566"
                           zFract="0.2396485"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40145"
                           xFract="0.74579663"
                           y3="5.43155"
                           yFract="0.74995264"
                           z3="7.1602"
                           zFract="0.98863324"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6309"
                           xFract="0.50133075"
                           y3="3.42676"
                           yFract="0.47314445"
                           z3="3.5995"
                           zFract="0.49699525"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59653"
                           xFract="0.49658517"
                           y3="5.59145"
                           yFract="0.77203058"
                           z3="5.54017"
                           zFract="0.76495017"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42101"
                           xFract="0.74849735"
                           y3="3.67674"
                           yFract="0.50766004"
                           z3="5.55768"
                           zFract="0.76736784"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3193"
                           xFract="0.7344539"
                           y3="5.27967"
                           yFract="0.72898205"
                           z3="3.70821"
                           zFract="0.51200521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;s2;s3s5;s4s8s10;;s2;s5s12;s6s12s14;s3s5s10s11s14s15;s4;s4s8s17;;;s3s16s19;s7s8s15s20;s21;s2s13s18s22;s4s11s18;s3s11s16s19s21s25;s2s9s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s13s20s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.268">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08339"
                           xFract="0.01151394"
                           y3="0.12317"
                           yFract="0.0170065"
                           z3="7.18441"
                           zFract="0.991976"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12375"
                           xFract="0.98360047"
                           y3="1.85838"
                           yFract="0.25659287"
                           z3="1.74032"
                           zFract="0.24029192"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82608"
                           xFract="0.2521331"
                           y3="7.14911"
                           yFract="0.98710201"
                           z3="1.68018"
                           zFract="0.23198819"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8578"
                           xFract="0.25651278"
                           y3="1.94202"
                           yFract="0.26814133"
                           z3="0.10499"
                           zFract="0.01449633"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.15349"
                           xFract="0.02119289"
                           y3="7.24104"
                           yFract="0.9997951"
                           z3="3.56018"
                           zFract="0.4915662"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11851"
                           xFract="0.01636308"
                           y3="1.92475"
                           yFract="0.2657568"
                           z3="5.43014"
                           zFract="0.74975796"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87386"
                           xFract="0.25873024"
                           y3="0.06729"
                           yFract="0.00929096"
                           z3="5.49493"
                           zFract="0.75870373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82674"
                           xFract="0.25222422"
                           y3="1.7113"
                           yFract="0.23628503"
                           z3="3.43315"
                           zFract="0.47402673"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20539"
                           xFract="0.99487278"
                           y3="3.71275"
                           yFract="0.51263206"
                           z3="0.03214"
                           zFract="0.00443768"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23952"
                           xFract="0.99958523"
                           y3="5.5970"
                           yFract="0.77279689"
                           z3="1.86234"
                           zFract="0.25713964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64019"
                           xFract="0.22646663"
                           y3="3.74637"
                           yFract="0.51727409"
                           z3="1.88459"
                           zFract="0.26021177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82721"
                           xFract="0.25228912"
                           y3="5.47782"
                           yFract="0.7563413"
                           z3="7.22273"
                           zFract="0.99726697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00311"
                           xFract="0.00042941"
                           y3="3.50396"
                           yFract="0.48380371"
                           z3="3.63668"
                           zFract="0.50212882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06889"
                           xFract="0.00951188"
                           y3="5.47903"
                           yFract="0.75650837"
                           z3="5.38865"
                           zFract="0.74402929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88247"
                           xFract="0.25991906"
                           y3="3.57549"
                           yFract="0.4936801"
                           z3="5.49007"
                           zFract="0.7580327"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92148"
                           xFract="0.2653053"
                           y3="5.47077"
                           yFract="0.75536788"
                           z3="3.71424"
                           zFract="0.51283779"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60507"
                           xFract="0.49776432"
                           y3="0.00674"
                           yFract="0.00093061"
                           z3="0.03136"
                           zFract="0.00432998"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74244"
                           xFract="0.51673146"
                           y3="1.81333"
                           yFract="0.25037266"
                           z3="1.75677"
                           zFract="0.24256323"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.20962"
                           xFract="0.71931001"
                           y3="7.05393"
                           yFract="0.97396018"
                           z3="1.91184"
                           zFract="0.26397427"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39661"
                           xFract="0.74512836"
                           y3="1.78125"
                           yFract="0.24594327"
                           z3="7.14733"
                           zFract="0.98685624"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54986"
                           xFract="0.49014128"
                           y3="7.1853"
                           yFract="0.99209889"
                           z3="3.61029"
                           zFract="0.49848506"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60624"
                           xFract="0.49792586"
                           y3="1.5994"
                           yFract="0.22083462"
                           z3="5.35355"
                           zFract="0.73918291"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.58858"
                           xFract="0.77163431"
                           y3="7.19264"
                           yFract="0.99311235"
                           z3="5.30804"
                           zFract="0.73289919"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43812"
                           xFract="0.75085978"
                           y3="1.83208"
                           yFract="0.25296154"
                           z3="3.63281"
                           zFract="0.50159447"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54544"
                           xFract="0.489531"
                           y3="3.68297"
                           yFract="0.50852023"
                           z3="0.08369"
                           zFract="0.01155536"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.51133"
                           xFract="0.48482131"
                           y3="5.23879"
                           yFract="0.72333761"
                           z3="1.88126"
                           zFract="0.25975199"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43459"
                           xFract="0.75037238"
                           y3="3.74152"
                           yFract="0.51660443"
                           z3="1.74114"
                           zFract="0.24040514"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40423"
                           xFract="0.74618048"
                           y3="5.43467"
                           yFract="0.75038343"
                           z3="7.16467"
                           zFract="0.98925043"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61704"
                           xFract="0.49941705"
                           y3="3.4293"
                           yFract="0.47349515"
                           z3="3.6028"
                           zFract="0.49745089"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58867"
                           xFract="0.49549991"
                           y3="5.58433"
                           yFract="0.7710475"
                           z3="5.54454"
                           zFract="0.76555356"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42836"
                           xFract="0.74951219"
                           y3="3.67527"
                           yFract="0.50745707"
                           z3="5.55442"
                           zFract="0.76691772"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31975"
                           xFract="0.73451603"
                           y3="5.29114"
                           yFract="0.73056575"
                           z3="3.69615"
                           zFract="0.51034004"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;s2;s9;s4s8;;s6s8s11;s5s12s13;s6s12s13s14;s3s5s11s14s15;s4;s4s8s17;s10;;s3s16s19;s7s8s15s20;s21;s2s18s22;s4s11s18;s3s11s16s19s21s25;s2s9s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s20s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.269">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08238"
                           xFract="0.01137449"
                           y3="0.11689"
                           yFract="0.0161394"
                           z3="7.17773"
                           zFract="0.99105367"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12481"
                           xFract="0.98374683"
                           y3="1.84689"
                           yFract="0.2550064"
                           z3="1.74642"
                           zFract="0.24113417"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82769"
                           xFract="0.25235539"
                           y3="7.15002"
                           yFract="0.98722766"
                           z3="1.68339"
                           zFract="0.2324314"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86827"
                           xFract="0.25795841"
                           y3="1.93332"
                           yFract="0.26694009"
                           z3="0.10177"
                           zFract="0.01405173"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14399"
                           xFract="0.01988119"
                           y3="7.24004"
                           yFract="0.99965703"
                           z3="3.55396"
                           zFract="0.49070738"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11865"
                           xFract="0.01638241"
                           y3="1.92848"
                           yFract="0.26627181"
                           z3="5.42883"
                           zFract="0.74957708"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87206"
                           xFract="0.25848171"
                           y3="0.06611"
                           yFract="0.00912803"
                           z3="5.50287"
                           zFract="0.75980004"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81851"
                           xFract="0.25108788"
                           y3="1.7127"
                           yFract="0.23647833"
                           z3="3.43898"
                           zFract="0.4748317"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20482"
                           xFract="0.99479408"
                           y3="3.71241"
                           yFract="0.51258512"
                           z3="0.02485"
                           zFract="0.00343112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23362"
                           xFract="0.99877059"
                           y3="5.5885"
                           yFract="0.77162326"
                           z3="1.86276"
                           zFract="0.25719763"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64229"
                           xFract="0.22675658"
                           y3="3.74197"
                           yFract="0.51666657"
                           z3="1.88825"
                           zFract="0.26071712"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82316"
                           xFract="0.25172992"
                           y3="5.48994"
                           yFract="0.75801475"
                           z3="7.23256"
                           zFract="0.99862424"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01198"
                           xFract="0.00165412"
                           y3="3.50887"
                           yFract="0.48448165"
                           z3="3.64071"
                           zFract="0.50268525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06937"
                           xFract="0.00957815"
                           y3="5.47313"
                           yFract="0.75569373"
                           z3="5.38064"
                           zFract="0.74292332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88391"
                           xFract="0.26011788"
                           y3="3.58555"
                           yFract="0.49506912"
                           z3="5.46932"
                           zFract="0.75516767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90752"
                           xFract="0.26337779"
                           y3="5.45865"
                           yFract="0.75369443"
                           z3="3.71919"
                           zFract="0.51352125"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60695"
                           xFract="0.49802389"
                           y3="0.00547"
                           yFract="0.00075526"
                           z3="0.02942"
                           zFract="0.00406212"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75489"
                           xFract="0.51845047"
                           y3="1.82015"
                           yFract="0.25131432"
                           z3="1.7623"
                           zFract="0.24332677"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.20201"
                           xFract="0.71825927"
                           y3="7.05611"
                           yFract="0.97426118"
                           z3="1.90446"
                           zFract="0.26295529"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38672"
                           xFract="0.74376281"
                           y3="1.78307"
                           yFract="0.24619456"
                           z3="7.14484"
                           zFract="0.98651244"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5548"
                           xFract="0.49082336"
                           y3="7.19444"
                           yFract="0.99336088"
                           z3="3.61335"
                           zFract="0.49890756"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61058"
                           xFract="0.4985251"
                           y3="1.60275"
                           yFract="0.22129716"
                           z3="5.35734"
                           zFract="0.73970621"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5825"
                           xFract="0.77079482"
                           y3="7.19167"
                           yFract="0.99297841"
                           z3="5.31071"
                           zFract="0.73326785"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44178"
                           xFract="0.75136513"
                           y3="1.82621"
                           yFract="0.25215105"
                           z3="3.62991"
                           zFract="0.50119406"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55961"
                           xFract="0.4914875"
                           y3="3.67596"
                           yFract="0.50755234"
                           z3="0.09441"
                           zFract="0.01303551"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.52696"
                           xFract="0.4869794"
                           y3="5.24606"
                           yFract="0.7243414"
                           z3="1.87555"
                           zFract="0.25896359"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43044"
                           xFract="0.74979938"
                           y3="3.74402"
                           yFract="0.51694962"
                           z3="1.74708"
                           zFract="0.2412253"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40745"
                           xFract="0.74662507"
                           y3="5.43877"
                           yFract="0.75094953"
                           z3="7.16991"
                           zFract="0.98997394"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60282"
                           xFract="0.49745365"
                           y3="3.43271"
                           yFract="0.47396598"
                           z3="3.60664"
                           zFract="0.49798109"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58126"
                           xFract="0.49447679"
                           y3="5.57597"
                           yFract="0.7698932"
                           z3="5.54811"
                           zFract="0.76604648"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43534"
                           xFract="0.75047594"
                           y3="3.67309"
                           yFract="0.50715607"
                           z3="5.55022"
                           zFract="0.76633781"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32072"
                           xFract="0.73464996"
                           y3="5.30296"
                           yFract="0.73219778"
                           z3="3.6839"
                           zFract="0.50864864"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;s2;s9;s4s8;;s6s8s11;s5s12s13;s6s12s13s14;s3s5s11s14s15;s4;s4s8s17;s10;;s3s16s19;s7s8s15s20;s21;s2s18s22;s4s11s18;s3s11s16s19s21s25;s2s9s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s20s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.270">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08051"
                           xFract="0.01111629"
                           y3="0.11015"
                           yFract="0.01520879"
                           z3="7.17136"
                           zFract="0.99017414"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12599"
                           xFract="0.98390975"
                           y3="1.83491"
                           yFract="0.25335228"
                           z3="1.7526"
                           zFract="0.24198746"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82959"
                           xFract="0.25261773"
                           y3="7.1519"
                           yFract="0.98748724"
                           z3="1.68754"
                           zFract="0.23300441"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87838"
                           xFract="0.25935434"
                           y3="1.92416"
                           yFract="0.26567534"
                           z3="0.09844"
                           zFract="0.01359195"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13354"
                           xFract="0.01843832"
                           y3="7.23941"
                           yFract="0.99957004"
                           z3="3.54826"
                           zFract="0.48992036"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11821"
                           xFract="0.01632166"
                           y3="1.93134"
                           yFract="0.2666667"
                           z3="5.42775"
                           zFract="0.74942796"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86903"
                           xFract="0.25806335"
                           y3="0.0648"
                           yFract="0.00894716"
                           z3="5.51035"
                           zFract="0.76083283"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81034"
                           xFract="0.24995982"
                           y3="1.71475"
                           yFract="0.23676138"
                           z3="3.44519"
                           zFract="0.47568914"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20476"
                           xFract="0.9947858"
                           y3="3.71187"
                           yFract="0.51251056"
                           z3="0.0174"
                           zFract="0.00240248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22718"
                           xFract="0.9978814"
                           y3="5.57909"
                           yFract="0.77032399"
                           z3="1.86273"
                           zFract="0.25719349"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64487"
                           xFract="0.22711281"
                           y3="3.73687"
                           yFract="0.51596239"
                           z3="1.89153"
                           zFract="0.26117"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81848"
                           xFract="0.25108374"
                           y3="5.50122"
                           yFract="0.75957222"
                           z3="7.24225"
                           zFract="0.99996217"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02058"
                           xFract="0.00284155"
                           y3="3.51493"
                           yFract="0.48531838"
                           z3="3.64477"
                           zFract="0.50324583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06978"
                           xFract="0.00963476"
                           y3="5.46671"
                           yFract="0.7548073"
                           z3="5.37278"
                           zFract="0.74183807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88552"
                           xFract="0.26034018"
                           y3="3.59596"
                           yFract="0.49650647"
                           z3="5.44823"
                           zFract="0.75225571"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89287"
                           xFract="0.26135502"
                           y3="5.44587"
                           yFract="0.75192985"
                           z3="3.72395"
                           zFract="0.51417848"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60937"
                           xFract="0.49835803"
                           y3="0.00441"
                           yFract="0.0006089"
                           z3="0.02764"
                           zFract="0.00381635"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76681"
                           xFract="0.52009631"
                           y3="1.82686"
                           yFract="0.25224079"
                           z3="1.76801"
                           zFract="0.24411517"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.1959"
                           xFract="0.71741564"
                           y3="7.05896"
                           yFract="0.97465469"
                           z3="1.89658"
                           zFract="0.26186727"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37716"
                           xFract="0.74244283"
                           y3="1.78481"
                           yFract="0.24643481"
                           z3="7.14254"
                           zFract="0.98619487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56012"
                           xFract="0.49155792"
                           y3="7.20372"
                           yFract="0.9946422"
                           z3="3.61624"
                           zFract="0.4993066"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6155"
                           xFract="0.49920442"
                           y3="1.60777"
                           yFract="0.22199029"
                           z3="5.36163"
                           zFract="0.74029855"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.57592"
                           xFract="0.7698863"
                           y3="7.19119"
                           yFract="0.99291214"
                           z3="5.31372"
                           zFract="0.73368345"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44573"
                           xFract="0.75191052"
                           y3="1.81996"
                           yFract="0.25128809"
                           z3="3.62706"
                           zFract="0.50080055"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57416"
                           xFract="0.49349647"
                           y3="3.66853"
                           yFract="0.50652645"
                           z3="0.10419"
                           zFract="0.01438587"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54281"
                           xFract="0.48916786"
                           y3="5.25447"
                           yFract="0.7255026"
                           z3="1.86986"
                           zFract="0.25817795"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42671"
                           xFract="0.74928437"
                           y3="3.74581"
                           yFract="0.51719677"
                           z3="1.75343"
                           zFract="0.24210206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41108"
                           xFract="0.74712628"
                           y3="5.44376"
                           yFract="0.75163852"
                           z3="7.1758"
                           zFract="0.99078719"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58849"
                           xFract="0.49547506"
                           y3="3.43697"
                           yFract="0.47455417"
                           z3="3.61097"
                           zFract="0.49857895"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57441"
                           xFract="0.49353098"
                           y3="5.56643"
                           yFract="0.76857598"
                           z3="5.55085"
                           zFract="0.7664248"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44185"
                           xFract="0.7513748"
                           y3="3.67032"
                           yFract="0.50677361"
                           z3="5.54508"
                           zFract="0.76562812"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32219"
                           xFract="0.73485293"
                           y3="5.3150"
                           yFract="0.73386018"
                           z3="3.67168"
                           zFract="0.50696139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;s2;s9;s4s8;;s6s8s11;s5s12s13;s6s12s13s14;s3s5s11s14s15;s4;s4s8s17;s10;;s3s16s19;s7s8s15s20;s21;s2s18s22;s4s11s18;s3s11s16s19s21s25;s2s9s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s20s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.271">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07776"
                           xFract="0.01073659"
                           y3="0.10307"
                           yFract="0.01423123"
                           z3="7.1654"
                           zFract="0.98935123"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12728"
                           xFract="0.98408787"
                           y3="1.8226"
                           yFract="0.2516526"
                           z3="1.75871"
                           zFract="0.24283109"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83174"
                           xFract="0.25291459"
                           y3="7.15473"
                           yFract="0.98787798"
                           z3="1.69263"
                           zFract="0.2337072"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88804"
                           xFract="0.26068812"
                           y3="1.91469"
                           yFract="0.26436778"
                           z3="0.09501"
                           zFract="0.01311835"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12228"
                           xFract="0.01688362"
                           y3="7.23912"
                           yFract="0.99953"
                           z3="3.54314"
                           zFract="0.48921343"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11721"
                           xFract="0.01618358"
                           y3="1.93329"
                           yFract="0.26693595"
                           z3="5.42696"
                           zFract="0.74931888"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8649"
                           xFract="0.25749311"
                           y3="0.06339"
                           yFract="0.00875247"
                           z3="5.51719"
                           zFract="0.76177725"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80234"
                           xFract="0.24885523"
                           y3="1.71733"
                           yFract="0.23711761"
                           z3="3.45175"
                           zFract="0.4765949"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20524"
                           xFract="0.99485207"
                           y3="3.71111"
                           yFract="0.51240562"
                           z3="0.00991"
                           zFract="0.00136831"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22033"
                           xFract="0.9969356"
                           y3="5.56889"
                           yFract="0.76891564"
                           z3="1.86226"
                           zFract="0.25712859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64796"
                           xFract="0.22753946"
                           y3="3.73113"
                           yFract="0.51516985"
                           z3="1.8943"
                           zFract="0.26155246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81328"
                           xFract="0.25036576"
                           y3="5.51141"
                           yFract="0.76097918"
                           z3="0.00914"
                           zFract="0.00126199"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02872"
                           xFract="0.00396547"
                           y3="3.52204"
                           yFract="0.48630008"
                           z3="3.64876"
                           zFract="0.50379674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07002"
                           xFract="0.0096679"
                           y3="5.45988"
                           yFract="0.75386426"
                           z3="5.3652"
                           zFract="0.74079147"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88729"
                           xFract="0.26058457"
                           y3="3.60651"
                           yFract="0.49796314"
                           z3="5.42724"
                           zFract="0.74935754"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87787"
                           xFract="0.25928392"
                           y3="5.43276"
                           yFract="0.75011971"
                           z3="3.72833"
                           zFract="0.51478324"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61227"
                           xFract="0.49875844"
                           y3="0.00358"
                           yFract="0.0004943"
                           z3="0.02602"
                           zFract="0.00359267"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77801"
                           xFract="0.52164273"
                           y3="1.83338"
                           yFract="0.25314103"
                           z3="1.77389"
                           zFract="0.24492704"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.19141"
                           xFract="0.71679569"
                           y3="7.0625"
                           yFract="0.97514347"
                           z3="1.88829"
                           zFract="0.26072264"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36814"
                           xFract="0.74119741"
                           y3="1.78647"
                           yFract="0.24666401"
                           z3="7.14044"
                           zFract="0.98590491"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56562"
                           xFract="0.49231732"
                           y3="7.21297"
                           yFract="0.99591938"
                           z3="3.61896"
                           zFract="0.49968216"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62088"
                           xFract="0.49994726"
                           y3="1.6144"
                           yFract="0.22290572"
                           z3="5.36633"
                           zFract="0.74094749"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.56895"
                           xFract="0.76892393"
                           y3="7.19117"
                           yFract="0.99290938"
                           z3="5.31705"
                           zFract="0.73414324"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44993"
                           xFract="0.75249043"
                           y3="1.81346"
                           yFract="0.25039061"
                           z3="3.62432"
                           zFract="0.50042223"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5888"
                           xFract="0.49551786"
                           y3="3.66081"
                           yFract="0.50546053"
                           z3="0.11284"
                           zFract="0.0155802"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55852"
                           xFract="0.491337"
                           y3="5.26391"
                           yFract="0.72680601"
                           z3="1.86429"
                           zFract="0.25740888"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42359"
                           xFract="0.74885358"
                           y3="3.74679"
                           yFract="0.51733208"
                           z3="1.76016"
                           zFract="0.2430313"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41508"
                           xFract="0.74767857"
                           y3="5.44951"
                           yFract="0.75243244"
                           z3="7.18218"
                           zFract="0.9916681"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5743"
                           xFract="0.4935158"
                           y3="3.44203"
                           yFract="0.47525283"
                           z3="3.61568"
                           zFract="0.49922927"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5682"
                           xFract="0.49267355"
                           y3="5.55582"
                           yFract="0.76711102"
                           z3="5.55273"
                           zFract="0.76668438"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44779"
                           xFract="0.75219495"
                           y3="3.66706"
                           yFract="0.50632349"
                           z3="5.53903"
                           zFract="0.76479277"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32411"
                           xFract="0.73511803"
                           y3="5.3271"
                           yFract="0.73553087"
                           z3="3.65971"
                           zFract="0.50530865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;s2;s9;s4s8;s3s11;s6s8s11;s5s13;s6s13s14;s3s5s11s13s14s15;s4;s4s8s17;s10;;s3s16s19;s7s8s15s20;s21;s2s18s22;s4s11s12s18;s3s11s12s16s19s21s25;s2s9s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s15s16s21s23s28;s20s24s28s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.272">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07413"
                           xFract="0.01023538"
                           y3="0.09578"
                           yFract="0.01322467"
                           z3="7.15994"
                           zFract="0.98859735"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12865"
                           xFract="0.98427703"
                           y3="1.81014"
                           yFract="0.24993221"
                           z3="1.76459"
                           zFract="0.24364296"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83408"
                           xFract="0.25323768"
                           y3="7.15845"
                           yFract="0.98839162"
                           z3="1.69866"
                           zFract="0.23453978"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89712"
                           xFract="0.26194183"
                           y3="1.90512"
                           yFract="0.26304642"
                           z3="0.0915"
                           zFract="0.01263372"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11033"
                           xFract="0.01523364"
                           y3="7.23913"
                           yFract="0.99953138"
                           z3="3.53868"
                           zFract="0.48859762"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11569"
                           xFract="0.01597371"
                           y3="1.9343"
                           yFract="0.2670754"
                           z3="5.42648"
                           zFract="0.74925261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8598"
                           xFract="0.25678893"
                           y3="0.06191"
                           yFract="0.00854812"
                           z3="5.52326"
                           zFract="0.76261535"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79462"
                           xFract="0.24778931"
                           y3="1.72035"
                           yFract="0.23753459"
                           z3="3.4586"
                           zFract="0.4775407"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20628"
                           xFract="0.99499567"
                           y3="3.71009"
                           yFract="0.51226479"
                           z3="0.00254"
                           zFract="0.00035071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2132"
                           xFract="0.99595114"
                           y3="5.55807"
                           yFract="0.76742169"
                           z3="1.86133"
                           zFract="0.25700018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.65155"
                           xFract="0.22803514"
                           y3="3.72487"
                           yFract="0.51430551"
                           z3="1.89645"
                           zFract="0.26184932"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80765"
                           xFract="0.2495884"
                           y3="5.52028"
                           yFract="0.76220389"
                           z3="0.01819"
                           zFract="0.00251156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03624"
                           xFract="0.00500378"
                           y3="3.53007"
                           yFract="0.48740881"
                           z3="3.65261"
                           zFract="0.50432833"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07002"
                           xFract="0.0096679"
                           y3="5.45278"
                           yFract="0.75288394"
                           z3="5.35803"
                           zFract="0.73980148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88917"
                           xFract="0.26084415"
                           y3="3.61697"
                           yFract="0.49940739"
                           z3="5.40679"
                           zFract="0.74653394"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86283"
                           xFract="0.25720729"
                           y3="5.41967"
                           yFract="0.74831233"
                           z3="3.73214"
                           zFract="0.5153093"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61558"
                           xFract="0.49921547"
                           y3="0.00295"
                           yFract="0.00040732"
                           z3="0.02456"
                           zFract="0.00339108"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78832"
                           xFract="0.52306627"
                           y3="1.83962"
                           yFract="0.25400261"
                           z3="1.77991"
                           zFract="0.24575825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.18866"
                           xFract="0.71641599"
                           y3="7.06677"
                           yFract="0.97573305"
                           z3="1.87967"
                           zFract="0.25953245"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35985"
                           xFract="0.74005278"
                           y3="1.78802"
                           yFract="0.24687802"
                           z3="7.13862"
                           zFract="0.98565362"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57113"
                           xFract="0.4930781"
                           y3="7.2220"
                           yFract="0.99716618"
                           z3="3.62153"
                           zFract="0.500037"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62658"
                           xFract="0.50073427"
                           y3="1.62253"
                           yFract="0.22402825"
                           z3="5.37138"
                           zFract="0.74164476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.56167"
                           xFract="0.76791875"
                           y3="7.19154"
                           yFract="0.99296047"
                           z3="5.32067"
                           zFract="0.73464306"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4543"
                           xFract="0.75309381"
                           y3="1.80686"
                           yFract="0.24947933"
                           z3="3.62176"
                           zFract="0.50006876"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60326"
                           xFract="0.4975144"
                           y3="3.65295"
                           yFract="0.50437527"
                           z3="0.12021"
                           zFract="0.0165978"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57375"
                           xFract="0.49343986"
                           y3="5.2742"
                           yFract="0.72822679"
                           z3="1.85893"
                           zFract="0.25666881"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42121"
                           xFract="0.74852496"
                           y3="3.74692"
                           yFract="0.51735003"
                           z3="1.7672"
                           zFract="0.24400333"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4194"
                           xFract="0.74827505"
                           y3="5.45587"
                           yFract="0.75331059"
                           z3="7.18889"
                           zFract="0.99259457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56055"
                           xFract="0.49161729"
                           y3="3.44784"
                           yFract="0.47605503"
                           z3="3.62068"
                           zFract="0.49991964"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5627"
                           xFract="0.49191414"
                           y3="5.54429"
                           yFract="0.76551904"
                           z3="5.55373"
                           zFract="0.76682245"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45307"
                           xFract="0.75292398"
                           y3="3.66343"
                           yFract="0.50582228"
                           z3="5.53213"
                           zFract="0.76384006"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32646"
                           xFract="0.73544251"
                           y3="5.33914"
                           yFract="0.73719328"
                           z3="3.64819"
                           zFract="0.50371804"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;s2;s9;s4s8;s3s11;s6s8s11;s5s13;s6s13s14;s3s5s11s13s14s15;s4;s4s8s17;s10;;s3s16s19;s7s8s15s20;s21;s2s18s22;s4s11s12s18;s3s11s12s16s19s21s25;s2s9s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s15s16s21s23s28;s20s24s28s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.273">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06966"
                           xFract="0.00961819"
                           y3="0.08837"
                           yFract="0.01220155"
                           z3="7.15507"
                           zFract="0.98792493"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1301"
                           xFract="0.98447723"
                           y3="1.79773"
                           yFract="0.24821871"
                           z3="1.77012"
                           zFract="0.24440651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83655"
                           xFract="0.25357872"
                           y3="7.1630"
                           yFract="0.98901985"
                           z3="1.7056"
                           zFract="0.23549801"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90555"
                           xFract="0.26310579"
                           y3="1.89559"
                           yFract="0.26173058"
                           z3="0.08794"
                           zFract="0.01214218"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09787"
                           xFract="0.01351324"
                           y3="7.23937"
                           yFract="0.99956452"
                           z3="3.5349"
                           zFract="0.4880757"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11369"
                           xFract="0.01569757"
                           y3="1.93438"
                           yFract="0.26708645"
                           z3="5.42634"
                           zFract="0.74923328"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85391"
                           xFract="0.25597568"
                           y3="0.0604"
                           yFract="0.00833963"
                           z3="5.5284"
                           zFract="0.76332505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78726"
                           xFract="0.24677309"
                           y3="1.7237"
                           yFract="0.23799714"
                           z3="3.46568"
                           zFract="0.47851826"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20787"
                           xFract="0.9952152"
                           y3="3.70879"
                           yFract="0.51208529"
                           z3="7.23795"
                           zFract="0.99936845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20593"
                           xFract="0.99494734"
                           y3="5.54678"
                           yFract="0.76586284"
                           z3="1.85998"
                           zFract="0.25681378"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.65565"
                           xFract="0.22860124"
                           y3="3.71816"
                           yFract="0.51337904"
                           z3="1.89786"
                           zFract="0.26204401"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80169"
                           xFract="0.24876549"
                           y3="5.52769"
                           yFract="0.76322702"
                           z3="0.02678"
                           zFract="0.00369761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04297"
                           xFract="0.00593301"
                           y3="3.53886"
                           yFract="0.48862247"
                           z3="3.65621"
                           zFract="0.50482539"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06967"
                           xFract="0.00961957"
                           y3="5.44556"
                           yFract="0.75188705"
                           z3="5.3514"
                           zFract="0.73888606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89111"
                           xFract="0.26111201"
                           y3="3.62712"
                           yFract="0.50080883"
                           z3="5.38732"
                           zFract="0.74384565"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84804"
                           xFract="0.25516519"
                           y3="5.40695"
                           yFract="0.74655603"
                           z3="3.7352"
                           zFract="0.51573181"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61923"
                           xFract="0.49971943"
                           y3="0.0025"
                           yFract="0.00034518"
                           z3="0.02321"
                           zFract="0.00320468"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79756"
                           xFract="0.52434207"
                           y3="1.84549"
                           yFract="0.2548131"
                           z3="1.78605"
                           zFract="0.24660602"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.18771"
                           xFract="0.71628482"
                           y3="7.07179"
                           yFract="0.97642617"
                           z3="1.87084"
                           zFract="0.25831326"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35246"
                           xFract="0.73903241"
                           y3="1.78945"
                           yFract="0.24707547"
                           z3="7.13709"
                           zFract="0.98544237"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57649"
                           xFract="0.49381818"
                           y3="7.23066"
                           yFract="0.9983619"
                           z3="3.62398"
                           zFract="0.50037528"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63244"
                           xFract="0.50154338"
                           y3="1.63201"
                           yFract="0.22533719"
                           z3="5.37666"
                           zFract="0.74237379"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55415"
                           xFract="0.76688044"
                           y3="7.19227"
                           yFract="0.99306126"
                           z3="5.32454"
                           zFract="0.73517741"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45879"
                           xFract="0.75371376"
                           y3="1.80031"
                           yFract="0.24857494"
                           z3="3.61944"
                           zFract="0.49974843"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61732"
                           xFract="0.49945571"
                           y3="3.64509"
                           yFract="0.50329001"
                           z3="0.12618"
                           zFract="0.0174221"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58816"
                           xFract="0.49542949"
                           y3="5.28519"
                           yFract="0.72974422"
                           z3="1.85384"
                           zFract="0.25596601"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4197"
                           xFract="0.74831647"
                           y3="3.74614"
                           yFract="0.51724233"
                           z3="1.7745"
                           zFract="0.24501127"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4240"
                           xFract="0.74891019"
                           y3="5.4627"
                           yFract="0.75425363"
                           z3="7.19576"
                           zFract="0.99354313"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54749"
                           xFract="0.48981405"
                           y3="3.45432"
                           yFract="0.47694975"
                           z3="3.62585"
                           zFract="0.50063348"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55799"
                           xFract="0.49126382"
                           y3="5.53201"
                           yFract="0.7638235"
                           z3="5.55389"
                           zFract="0.76684454"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45763"
                           xFract="0.7535536"
                           y3="3.65957"
                           yFract="0.50528932"
                           z3="5.52444"
                           zFract="0.76277828"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3292"
                           xFract="0.73582083"
                           y3="5.35096"
                           yFract="0.7388253"
                           z3="3.63733"
                           zFract="0.50221856"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;s3s11;s6s8s11;s5s13;s6s13s14;s3s5s11s13s14s15;s4;s4s8s17;s10;s9;s3s16s19;s7s8s15s20;s21;s2s18s22;s4s11s12s18;s3s11s12s16s19s21s25;s2s10s18s24s25s26;s9s23;s8s11s15s16s18s22s24s26s27;s15s16s21s23s28;s9s20s24s28s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.274">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06438"
                           xFract="0.00888917"
                           y3="0.08096"
                           yFract="0.01117842"
                           z3="7.15087"
                           zFract="0.98734502"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13162"
                           xFract="0.98468711"
                           y3="1.78553"
                           yFract="0.24653422"
                           z3="1.77517"
                           zFract="0.24510378"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83908"
                           xFract="0.25392805"
                           y3="7.16829"
                           yFract="0.98975026"
                           z3="1.71339"
                           zFract="0.2365736"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91323"
                           xFract="0.26416619"
                           y3="1.88628"
                           yFract="0.26044512"
                           z3="0.08438"
                           zFract="0.01165063"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08505"
                           xFract="0.01174314"
                           y3="7.23979"
                           yFract="0.99962251"
                           z3="3.53185"
                           zFract="0.48765458"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11128"
                           xFract="0.01536481"
                           y3="1.93356"
                           yFract="0.26697323"
                           z3="5.42654"
                           zFract="0.74926089"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84742"
                           xFract="0.25507958"
                           y3="0.05888"
                           yFract="0.00812976"
                           z3="5.53253"
                           zFract="0.76389529"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78035"
                           xFract="0.245819"
                           y3="1.72726"
                           yFract="0.23848868"
                           z3="3.47295"
                           zFract="0.47952206"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20999"
                           xFract="0.99550792"
                           y3="3.7072"
                           yFract="0.51186575"
                           z3="7.23119"
                           zFract="0.99843508"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19868"
                           xFract="0.99394631"
                           y3="5.53519"
                           yFract="0.76426257"
                           z3="1.85824"
                           zFract="0.25657354"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66025"
                           xFract="0.22923638"
                           y3="3.7111"
                           yFract="0.51240424"
                           z3="1.89847"
                           zFract="0.26212823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79553"
                           xFract="0.24791495"
                           y3="5.53351"
                           yFract="0.76403061"
                           z3="0.03484"
                           zFract="0.00481048"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04879"
                           xFract="0.0067366"
                           y3="3.54823"
                           yFract="0.48991622"
                           z3="3.65948"
                           zFract="0.50527689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06891"
                           xFract="0.00951464"
                           y3="5.43836"
                           yFract="0.75089292"
                           z3="5.34542"
                           zFract="0.73806038"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89305"
                           xFract="0.26137987"
                           y3="3.63673"
                           yFract="0.50213572"
                           z3="5.36922"
                           zFract="0.74134653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83375"
                           xFract="0.25319212"
                           y3="5.39492"
                           yFract="0.74489501"
                           z3="3.73734"
                           zFract="0.51602729"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6231"
                           xFract="0.50025378"
                           y3="0.00222"
                           yFract="0.00030652"
                           z3="0.02194"
                           zFract="0.00302933"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80562"
                           xFract="0.52545494"
                           y3="1.85094"
                           yFract="0.2555656"
                           z3="1.79227"
                           zFract="0.24746483"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.18859"
                           xFract="0.71640632"
                           y3="7.07756"
                           yFract="0.97722286"
                           z3="1.86189"
                           zFract="0.25707751"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34611"
                           xFract="0.73815565"
                           y3="1.79075"
                           yFract="0.24725496"
                           z3="7.13588"
                           zFract="0.9852753"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58157"
                           xFract="0.49451959"
                           y3="7.23884"
                           yFract="0.99949134"
                           z3="3.62633"
                           zFract="0.50069976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63832"
                           xFract="0.50235526"
                           y3="1.64267"
                           yFract="0.22680905"
                           z3="5.38208"
                           zFract="0.74312215"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.54649"
                           xFract="0.7658228"
                           y3="7.19328"
                           yFract="0.99320071"
                           z3="5.32864"
                           zFract="0.73574351"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46334"
                           xFract="0.75434199"
                           y3="1.79394"
                           yFract="0.24769542"
                           z3="3.61741"
                           zFract="0.49946814"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63076"
                           xFract="0.50131142"
                           y3="3.63739"
                           yFract="0.50222685"
                           z3="0.1307"
                           zFract="0.01804619"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60148"
                           xFract="0.49726863"
                           y3="5.29668"
                           yFract="0.73133068"
                           z3="1.84908"
                           zFract="0.25530878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41912"
                           xFract="0.74823639"
                           y3="3.74445"
                           yFract="0.51700899"
                           z3="1.7820"
                           zFract="0.24604682"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42882"
                           xFract="0.7495757"
                           y3="5.4698"
                           yFract="0.75523395"
                           z3="7.20262"
                           zFract="0.99449032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53538"
                           xFract="0.48814198"
                           y3="3.46142"
                           yFract="0.47793007"
                           z3="3.63104"
                           zFract="0.50135008"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55409"
                           xFract="0.49072533"
                           y3="5.51917"
                           yFract="0.76205063"
                           z3="5.55324"
                           zFract="0.76675479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46143"
                           xFract="0.75407827"
                           y3="3.65557"
                           yFract="0.50473702"
                           z3="5.51607"
                           zFract="0.76162261"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33228"
                           xFract="0.73624609"
                           y3="5.36245"
                           yFract="0.74041177"
                           z3="3.62729"
                           zFract="0.50083231"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;s3s11;s6s8s11;s5s13;s6s13s14;s5s11s13s14s15;s4;s4s8s17;s10;s9;s3s16s19;s7s8s15s20;s21;s2s18s22;s4s11s12s18;s3s11s12s16s19s21s25;s2s10s18s24s25s26;s9s23;s8s11s15s16s18s22s24s26s27;s15s16s21s23s28;s9s20s24s28s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.275">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05836"
                           xFract="0.00805796"
                           y3="0.07364"
                           yFract="0.01016773"
                           z3="7.1474"
                           zFract="0.9868659"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1332"
                           xFract="0.98490526"
                           y3="1.7737"
                           yFract="0.24490081"
                           z3="1.77965"
                           zFract="0.24572235"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84162"
                           xFract="0.25427876"
                           y3="7.17422"
                           yFract="0.99056903"
                           z3="1.72195"
                           zFract="0.23775551"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92011"
                           xFract="0.26511614"
                           y3="1.8773"
                           yFract="0.25920522"
                           z3="0.08082"
                           zFract="0.01115909"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07202"
                           xFract="0.00994405"
                           y3="7.24031"
                           yFract="0.99969431"
                           z3="3.52953"
                           zFract="0.48733425"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10849"
                           xFract="0.01497958"
                           y3="1.93188"
                           yFract="0.26674126"
                           z3="5.42708"
                           zFract="0.74933545"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84051"
                           xFract="0.2541255"
                           y3="0.05737"
                           yFract="0.00792127"
                           z3="5.53556"
                           zFract="0.76431366"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77394"
                           xFract="0.24493395"
                           y3="1.73096"
                           yFract="0.23899955"
                           z3="3.48035"
                           zFract="0.4805438"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21262"
                           xFract="0.99587105"
                           y3="3.70531"
                           yFract="0.51160479"
                           z3="7.22488"
                           zFract="0.99756383"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19158"
                           xFract="0.99296599"
                           y3="5.52347"
                           yFract="0.76264435"
                           z3="1.85614"
                           zFract="0.25628358"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66531"
                           xFract="0.22993503"
                           y3="3.70377"
                           yFract="0.51139216"
                           z3="1.89821"
                           zFract="0.26209233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78928"
                           xFract="0.24705199"
                           y3="5.53771"
                           yFract="0.76461051"
                           z3="0.04231"
                           zFract="0.00584189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05357"
                           xFract="0.00739659"
                           y3="3.55798"
                           yFract="0.49126244"
                           z3="3.66234"
                           zFract="0.50567178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06766"
                           xFract="0.00934205"
                           y3="5.43133"
                           yFract="0.74992226"
                           z3="5.34021"
                           zFract="0.73734102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89489"
                           xFract="0.26163393"
                           y3="3.64557"
                           yFract="0.50335629"
                           z3="5.35287"
                           zFract="0.73908902"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82019"
                           xFract="0.25131984"
                           y3="5.3839"
                           yFract="0.74337344"
                           z3="3.73839"
                           zFract="0.51617226"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6271"
                           xFract="0.50080607"
                           y3="0.00204"
                           yFract="0.00028167"
                           z3="0.02071"
                           zFract="0.0028595"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81238"
                           xFract="0.52638831"
                           y3="1.85591"
                           yFract="0.25625183"
                           z3="1.79856"
                           zFract="0.24833332"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.1913"
                           xFract="0.7167805"
                           y3="7.0841"
                           yFract="0.97812586"
                           z3="1.85294"
                           zFract="0.25584175"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34094"
                           xFract="0.73744181"
                           y3="1.79192"
                           yFract="0.24741651"
                           z3="7.13504"
                           zFract="0.98515932"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58627"
                           xFract="0.49516854"
                           y3="0.00391"
                           yFract="0.00053987"
                           z3="3.6286"
                           zFract="0.50101318"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64407"
                           xFract="0.50314918"
                           y3="1.65436"
                           yFract="0.22842313"
                           z3="5.38756"
                           zFract="0.74387879"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.53875"
                           xFract="0.76475411"
                           y3="7.19453"
                           yFract="0.9933733"
                           z3="5.33293"
                           zFract="0.73633584"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4679"
                           xFract="0.75497161"
                           y3="1.78786"
                           yFract="0.24685593"
                           z3="3.61571"
                           zFract="0.49923342"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6434"
                           xFract="0.50305667"
                           y3="3.62997"
                           yFract="0.50120234"
                           z3="0.13373"
                           zFract="0.01846456"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6135"
                           xFract="0.49892827"
                           y3="5.30849"
                           yFract="0.73296133"
                           z3="1.84466"
                           zFract="0.2546985"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41951"
                           xFract="0.74829024"
                           y3="3.74184"
                           yFract="0.51664862"
                           z3="1.78964"
                           zFract="0.2471017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43381"
                           xFract="0.75026469"
                           y3="5.47701"
                           yFract="0.75622946"
                           z3="7.20933"
                           zFract="0.99541679"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52446"
                           xFract="0.48663422"
                           y3="3.46903"
                           yFract="0.47898081"
                           z3="3.63612"
                           zFract="0.50205149"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55102"
                           xFract="0.49030145"
                           y3="5.50595"
                           yFract="0.7602253"
                           z3="5.55186"
                           zFract="0.76656425"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46444"
                           xFract="0.75449388"
                           y3="3.65154"
                           yFract="0.50418059"
                           z3="5.50712"
                           zFract="0.76038685"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33566"
                           xFract="0.73671278"
                           y3="5.37352"
                           yFract="0.74194024"
                           z3="3.61821"
                           zFract="0.4995786"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;s3s11;s6s8s11;s5s13;s6s8s13s14;s5s11s13s14s15;s4;s4s8s17;s10;s9;s7s8s18;s7s8s15s20s21;;s2s18s21s22;s4s11s12s18;s3s11s12s16s19s25;s2s10s18s24s25s26;s9s23;s8s11s15s16s18s22s24s26s27;s15s16s23s28;s9s20s24s28s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.276">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05165"
                           xFract="0.00713149"
                           y3="0.06651"
                           yFract="0.00918326"
                           z3="7.14469"
                           zFract="0.98649173"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13484"
                           xFract="0.9851317"
                           y3="1.76236"
                           yFract="0.24333506"
                           z3="1.78348"
                           zFract="0.24625117"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84413"
                           xFract="0.25462532"
                           y3="7.18069"
                           yFract="0.99146237"
                           z3="1.73118"
                           zFract="0.23902993"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92615"
                           xFract="0.2659501"
                           y3="1.86875"
                           yFract="0.25802469"
                           z3="0.07731"
                           zFract="0.01067446"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05893"
                           xFract="0.00813667"
                           y3="7.24085"
                           yFract="0.99976887"
                           z3="3.52793"
                           zFract="0.48711333"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10538"
                           xFract="0.01455018"
                           y3="1.9294"
                           yFract="0.26639884"
                           z3="5.42795"
                           zFract="0.74945558"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83337"
                           xFract="0.25313965"
                           y3="0.05588"
                           yFract="0.00771554"
                           z3="5.53747"
                           zFract="0.76457738"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76807"
                           xFract="0.24412346"
                           y3="1.73468"
                           yFract="0.23951319"
                           z3="3.48785"
                           zFract="0.48157935"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21569"
                           xFract="0.99629494"
                           y3="3.70311"
                           yFract="0.51130103"
                           z3="7.21907"
                           zFract="0.99676163"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18476"
                           xFract="0.99202433"
                           y3="5.51175"
                           yFract="0.76102613"
                           z3="1.85371"
                           zFract="0.25594806"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6708"
                           xFract="0.23069306"
                           y3="3.69624"
                           yFract="0.51035247"
                           z3="1.89705"
                           zFract="0.26193217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78303"
                           xFract="0.24618904"
                           y3="5.5403"
                           yFract="0.76496812"
                           z3="0.04918"
                           zFract="0.00679045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05724"
                           xFract="0.00790332"
                           y3="3.56795"
                           yFract="0.49263903"
                           z3="3.66472"
                           zFract="0.50600039"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06586"
                           xFract="0.00909351"
                           y3="5.42459"
                           yFract="0.74899165"
                           z3="5.33586"
                           zFract="0.7367404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89655"
                           xFract="0.26186313"
                           y3="3.65345"
                           yFract="0.50444431"
                           z3="5.33856"
                           zFract="0.73711319"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80753"
                           xFract="0.24957183"
                           y3="5.37414"
                           yFract="0.74202585"
                           z3="3.73824"
                           zFract="0.51615155"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63113"
                           xFract="0.50136251"
                           y3="0.00194"
                           yFract="0.00026786"
                           z3="0.01945"
                           zFract="0.00268553"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81778"
                           xFract="0.52713391"
                           y3="1.86037"
                           yFract="0.25686763"
                           z3="1.80489"
                           zFract="0.24920732"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.19582"
                           xFract="0.7174046"
                           y3="7.0914"
                           yFract="0.97913379"
                           z3="1.84408"
                           zFract="0.25461842"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33704"
                           xFract="0.73690332"
                           y3="1.79293"
                           yFract="0.24755596"
                           z3="7.13458"
                           zFract="0.9850958"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59052"
                           xFract="0.49575535"
                           y3="0.01088"
                           yFract="0.00150224"
                           z3="3.63081"
                           zFract="0.50131832"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64955"
                           xFract="0.50390582"
                           y3="1.66689"
                           yFract="0.23015319"
                           z3="5.39299"
                           zFract="0.74462853"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5310"
                           xFract="0.76368404"
                           y3="7.19595"
                           yFract="0.99356937"
                           z3="5.33736"
                           zFract="0.73694751"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47242"
                           xFract="0.7555957"
                           y3="1.78216"
                           yFract="0.24606891"
                           z3="3.61438"
                           zFract="0.49904978"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65514"
                           xFract="0.50467765"
                           y3="3.62297"
                           yFract="0.50023583"
                           z3="0.1353"
                           zFract="0.01868133"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62406"
                           xFract="0.50038633"
                           y3="5.32045"
                           yFract="0.73461268"
                           z3="1.84058"
                           zFract="0.25413516"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42087"
                           xFract="0.74847802"
                           y3="3.73835"
                           yFract="0.51616674"
                           z3="1.79736"
                           zFract="0.24816763"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4389"
                           xFract="0.75096748"
                           y3="5.48415"
                           yFract="0.7572153"
                           z3="7.21574"
                           zFract="0.99630184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5149"
                           xFract="0.48531424"
                           y3="3.47708"
                           yFract="0.4800923"
                           z3="3.64095"
                           zFract="0.50271839"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54879"
                           xFract="0.48999354"
                           y3="5.49255"
                           yFract="0.75837512"
                           z3="5.5498"
                           zFract="0.76627982"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46665"
                           xFract="0.75479902"
                           y3="3.64757"
                           yFract="0.50363244"
                           z3="5.49769"
                           zFract="0.75908482"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33929"
                           xFract="0.73721399"
                           y3="5.3841"
                           yFract="0.74340106"
                           z3="3.61019"
                           zFract="0.49847125"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;s3s11;s6s8s11;s5s13;s6s8s13s14;s5s11s13s14s15;s4;s4s8s17;s10;s9;s7s8s18;s7s8s15s20s21;;s2s18s21s22;s4s11s12s18;s3s11s12s16s19s25;s2s10s18s24s25s26;s9s23;s8s11s15s16s18s22s24s26s27;s15s16s23s28;s9s20s22s24s28s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.277">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04435"
                           xFract="0.00612356"
                           y3="0.05961"
                           yFract="0.00823056"
                           z3="7.14278"
                           zFract="0.98622801"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13654"
                           xFract="0.98536643"
                           y3="1.75163"
                           yFract="0.24185353"
                           z3="1.78661"
                           zFract="0.24668334"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84657"
                           xFract="0.25496222"
                           y3="7.18758"
                           yFract="0.99241369"
                           z3="1.74096"
                           zFract="0.24038029"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93133"
                           xFract="0.26666532"
                           y3="1.8607"
                           yFract="0.2569132"
                           z3="0.07386"
                           zFract="0.0101981"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04592"
                           xFract="0.00634033"
                           y3="7.24134"
                           yFract="0.99983652"
                           z3="3.52704"
                           zFract="0.48699045"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.1020"
                           xFract="0.01408349"
                           y3="1.92619"
                           yFract="0.26595563"
                           z3="5.42911"
                           zFract="0.74961574"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82615"
                           xFract="0.25214276"
                           y3="0.05441"
                           yFract="0.00751257"
                           z3="5.53823"
                           zFract="0.76468231"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76278"
                           xFract="0.24339305"
                           y3="1.73837"
                           yFract="0.24002268"
                           z3="3.49541"
                           zFract="0.48262318"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21918"
                           xFract="0.99677681"
                           y3="3.70062"
                           yFract="0.51095723"
                           z3="7.21381"
                           zFract="0.99603536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17833"
                           xFract="0.99113652"
                           y3="5.50018"
                           yFract="0.75942862"
                           z3="1.85102"
                           zFract="0.25557665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6767"
                           xFract="0.23150769"
                           y3="3.68857"
                           yFract="0.50929345"
                           z3="1.89499"
                           zFract="0.26164773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7769"
                           xFract="0.24534265"
                           y3="5.54132"
                           yFract="0.76510896"
                           z3="0.05542"
                           zFract="0.00765203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05973"
                           xFract="0.00824712"
                           y3="3.57795"
                           yFract="0.49401976"
                           z3="3.66657"
                           zFract="0.50625583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06346"
                           xFract="0.00876214"
                           y3="5.41825"
                           yFract="0.74811626"
                           z3="5.33244"
                           zFract="0.73626818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89792"
                           xFract="0.26205229"
                           y3="3.66021"
                           yFract="0.50537768"
                           z3="5.32655"
                           zFract="0.73545493"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79591"
                           xFract="0.24796742"
                           y3="5.36588"
                           yFract="0.74088536"
                           z3="3.73677"
                           zFract="0.51594858"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63508"
                           xFract="0.5019079"
                           y3="0.00186"
                           yFract="0.00025682"
                           z3="0.01813"
                           zFract="0.00250327"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82178"
                           xFract="0.5276862"
                           y3="1.8643"
                           yFract="0.25741026"
                           z3="1.81125"
                           zFract="0.25008547"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.20209"
                           xFract="0.71827032"
                           y3="7.09947"
                           yFract="0.98024805"
                           z3="1.83539"
                           zFract="0.25341856"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33447"
                           xFract="0.73654847"
                           y3="1.79381"
                           yFract="0.24767747"
                           z3="7.13454"
                           zFract="0.98509028"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59427"
                           xFract="0.49627312"
                           y3="0.01718"
                           yFract="0.0023721"
                           z3="3.63298"
                           zFract="0.50161794"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65467"
                           xFract="0.50461276"
                           y3="1.6801"
                           yFract="0.23197714"
                           z3="5.3983"
                           zFract="0.7453617"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52328"
                           xFract="0.76261811"
                           y3="7.1975"
                           yFract="0.99378338"
                           z3="5.34192"
                           zFract="0.73757712"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47684"
                           xFract="0.75620599"
                           y3="1.77692"
                           yFract="0.24534541"
                           z3="3.61344"
                           zFract="0.49891999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66589"
                           xFract="0.50616194"
                           y3="3.61647"
                           yFract="0.49933835"
                           z3="0.13546"
                           zFract="0.01870342"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63306"
                           xFract="0.50162899"
                           y3="5.33239"
                           yFract="0.73626128"
                           z3="1.83683"
                           zFract="0.25361739"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42316"
                           xFract="0.7487942"
                           y3="3.73402"
                           yFract="0.51556888"
                           z3="1.80512"
                           zFract="0.24923908"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44405"
                           xFract="0.75167856"
                           y3="5.49108"
                           yFract="0.75817215"
                           z3="7.22175"
                           zFract="0.99713166"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50688"
                           xFract="0.48420689"
                           y3="3.48549"
                           yFract="0.4812535"
                           z3="3.64539"
                           zFract="0.50333144"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54739"
                           xFract="0.48980024"
                           y3="5.47912"
                           yFract="0.75652079"
                           z3="5.54715"
                           zFract="0.76591393"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46807"
                           xFract="0.75499508"
                           y3="3.64373"
                           yFract="0.50310223"
                           z3="5.48788"
                           zFract="0.75773032"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34313"
                           xFract="0.73774419"
                           y3="5.39415"
                           yFract="0.7447887"
                           z3="3.6033"
                           zFract="0.49751993"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;s3s11;s6s8s11;s5s13;s6s8s13s14;s5s11s13s14s15;s4;s4s8s17;s10;s9;s7s8s18;s7s8s15s20s21;;s2s18s21s22;s4s11s18;s3s11s12s16s19s25;s2s10s18s24s25s26;s9s23;s8s11s15s16s18s22s24s26s27;s15s16s23s28;s9s20s22s24s28s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.278">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03652"
                           xFract="0.00504244"
                           y3="0.05299"
                           yFract="0.00731651"
                           z3="7.14166"
                           zFract="0.98607336"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13832"
                           xFract="0.9856122"
                           y3="1.74157"
                           yFract="0.24046451"
                           z3="1.7890"
                           zFract="0.24701333"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84889"
                           xFract="0.25528255"
                           y3="7.1948"
                           yFract="0.99341058"
                           z3="1.75119"
                           zFract="0.24179278"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93565"
                           xFract="0.2672618"
                           y3="1.8532"
                           yFract="0.25587765"
                           z3="0.07051"
                           zFract="0.00973556"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03309"
                           xFract="0.00456885"
                           y3="7.24172"
                           yFract="0.99988899"
                           z3="3.52684"
                           zFract="0.48696283"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09839"
                           xFract="0.01358504"
                           y3="1.92232"
                           yFract="0.26542128"
                           z3="5.43055"
                           zFract="0.74981457"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8190"
                           xFract="0.25115554"
                           y3="0.05294"
                           yFract="0.00730961"
                           z3="5.53788"
                           zFract="0.76463399"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75805"
                           xFract="0.24273996"
                           y3="1.74196"
                           yFract="0.24051836"
                           z3="3.50303"
                           zFract="0.4836753"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22301"
                           xFract="0.99730564"
                           y3="3.69783"
                           yFract="0.51057201"
                           z3="7.20911"
                           zFract="0.99538642"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1724"
                           xFract="0.99031774"
                           y3="5.48885"
                           yFract="0.75786425"
                           z3="1.84809"
                           zFract="0.25517209"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68295"
                           xFract="0.23237065"
                           y3="3.6808"
                           yFract="0.50822061"
                           z3="1.89204"
                           zFract="0.26124042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77097"
                           xFract="0.24452387"
                           y3="5.54086"
                           yFract="0.76504545"
                           z3="0.06105"
                           zFract="0.00842938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06102"
                           xFract="0.00842524"
                           y3="3.5878"
                           yFract="0.49537979"
                           z3="3.66784"
                           zFract="0.50643118"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06043"
                           xFract="0.00834378"
                           y3="5.4124"
                           yFract="0.74730853"
                           z3="5.32999"
                           zFract="0.73592991"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89892"
                           xFract="0.26219036"
                           y3="3.66573"
                           yFract="0.50613985"
                           z3="5.31701"
                           zFract="0.73413771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78543"
                           xFract="0.24652041"
                           y3="5.35927"
                           yFract="0.73997269"
                           z3="3.73391"
                           zFract="0.51555369"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63886"
                           xFract="0.50242982"
                           y3="0.00177"
                           yFract="0.00024439"
                           z3="0.0167"
                           zFract="0.00230583"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82436"
                           xFract="0.52804243"
                           y3="1.86768"
                           yFract="0.25787695"
                           z3="1.81761"
                           zFract="0.25096361"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.21002"
                           xFract="0.71936524"
                           y3="7.10827"
                           yFract="0.98146309"
                           z3="1.82697"
                           zFract="0.25225598"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33326"
                           xFract="0.73638141"
                           y3="1.79455"
                           yFract="0.24777964"
                           z3="7.13492"
                           zFract="0.98514275"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5975"
                           xFract="0.4967191"
                           y3="0.0228"
                           yFract="0.00314807"
                           z3="3.63512"
                           zFract="0.50191342"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65933"
                           xFract="0.50525618"
                           y3="1.69385"
                           yFract="0.23387565"
                           z3="5.40342"
                           zFract="0.74606864"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51562"
                           xFract="0.76156047"
                           y3="7.19914"
                           yFract="0.99400982"
                           z3="5.34657"
                           zFract="0.73821916"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48114"
                           xFract="0.7567997"
                           y3="1.77222"
                           yFract="0.24469646"
                           z3="3.61291"
                           zFract="0.49884681"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6756"
                           xFract="0.50750263"
                           y3="3.61058"
                           yFract="0.4985251"
                           z3="0.13429"
                           zFract="0.01854188"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64047"
                           xFract="0.50265211"
                           y3="5.34419"
                           yFract="0.73789055"
                           z3="1.83339"
                           zFract="0.25314241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42634"
                           xFract="0.74923328"
                           y3="3.72889"
                           yFract="0.51486057"
                           z3="1.81286"
                           zFract="0.25030777"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4492"
                           xFract="0.75238964"
                           y3="5.49766"
                           yFract="0.75908067"
                           z3="7.22728"
                           zFract="0.99789521"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50049"
                           xFract="0.4833246"
                           y3="3.4942"
                           yFract="0.48245612"
                           z3="3.64933"
                           zFract="0.50387544"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54678"
                           xFract="0.48971602"
                           y3="5.46584"
                           yFract="0.75468718"
                           z3="5.54399"
                           zFract="0.76547762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46872"
                           xFract="0.75508483"
                           y3="3.64006"
                           yFract="0.5025955"
                           z3="5.47778"
                           zFract="0.75633577"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34712"
                           xFract="0.7382951"
                           y3="5.40364"
                           yFract="0.74609901"
                           z3="3.59756"
                           zFract="0.49672738"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;s3s11;s6s8s11;s5s13;s6s8s13s14;s5s11s13s14s15;s4;s4s8s17;s10;s9;s7s8s18;s7s8s15s20s21;;s2s18s21s22;s4s11s18;s3s11s12s16s19s25;s2s10s18s24s25s26;s9s23;s8s11s15s16s18s22s24s26s27;s15s16s23s28;s9s20s22s24s28s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.279">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02828"
                           xFract="0.00390472"
                           y3="0.04669"
                           yFract="0.00644665"
                           z3="7.14133"
                           zFract="0.9860278"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14018"
                           xFract="0.98586901"
                           y3="1.73226"
                           yFract="0.23917905"
                           z3="1.79063"
                           zFract="0.24723839"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85109"
                           xFract="0.25558631"
                           y3="7.20222"
                           yFract="0.99443509"
                           z3="1.76176"
                           zFract="0.24325221"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93912"
                           xFract="0.26774091"
                           y3="1.84627"
                           yFract="0.2549208"
                           z3="0.06726"
                           zFract="0.00928682"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02054"
                           xFract="0.00283603"
                           y3="7.24192"
                           yFract="0.9999166"
                           z3="3.52731"
                           zFract="0.48702773"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09459"
                           xFract="0.01306036"
                           y3="1.91787"
                           yFract="0.26480685"
                           z3="5.43222"
                           zFract="0.75004515"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81203"
                           xFract="0.25019316"
                           y3="0.05148"
                           yFract="0.00710802"
                           z3="5.53646"
                           zFract="0.76443792"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75388"
                           xFract="0.2421642"
                           y3="1.74543"
                           yFract="0.24099748"
                           z3="3.5107"
                           zFract="0.48473433"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22714"
                           xFract="0.99787588"
                           y3="3.69475"
                           yFract="0.51014674"
                           z3="7.20499"
                           zFract="0.99481755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16705"
                           xFract="0.98957905"
                           y3="5.47785"
                           yFract="0.75634544"
                           z3="1.84497"
                           zFract="0.2547413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68953"
                           xFract="0.23327917"
                           y3="3.67297"
                           yFract="0.5071395"
                           z3="1.88822"
                           zFract="0.26071298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76528"
                           xFract="0.24373823"
                           y3="5.53904"
                           yFract="0.76479415"
                           z3="0.06609"
                           zFract="0.00912527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06111"
                           xFract="0.00843767"
                           y3="3.59737"
                           yFract="0.49670115"
                           z3="3.6685"
                           zFract="0.50652231"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05677"
                           xFract="0.00783843"
                           y3="5.40711"
                           yFract="0.74657813"
                           z3="5.32857"
                           zFract="0.73573384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89947"
                           xFract="0.2622663"
                           y3="3.66993"
                           yFract="0.50671976"
                           z3="5.31004"
                           zFract="0.73317534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77614"
                           xFract="0.24523771"
                           y3="5.35446"
                           yFract="0.73930856"
                           z3="3.72964"
                           zFract="0.51496412"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64239"
                           xFract="0.50291722"
                           y3="0.00163"
                           yFract="0.00022506"
                           z3="0.01512"
                           zFract="0.00208767"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82553"
                           xFract="0.52820398"
                           y3="1.87052"
                           yFract="0.25826908"
                           z3="1.82396"
                           zFract="0.25184038"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.21951"
                           xFract="0.72067555"
                           y3="7.11778"
                           yFract="0.98277617"
                           z3="1.81886"
                           zFract="0.25113621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33343"
                           xFract="0.73640488"
                           y3="1.79515"
                           yFract="0.24786249"
                           z3="7.13574"
                           zFract="0.98525597"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60022"
                           xFract="0.49709466"
                           y3="0.02775"
                           yFract="0.00383154"
                           z3="3.63725"
                           zFract="0.50220752"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66346"
                           xFract="0.50582642"
                           y3="1.70799"
                           yFract="0.23582801"
                           z3="5.40829"
                           zFract="0.74674105"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50803"
                           xFract="0.7605125"
                           y3="7.20082"
                           yFract="0.99424179"
                           z3="5.35129"
                           zFract="0.73887087"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48528"
                           xFract="0.75737133"
                           y3="1.76809"
                           yFract="0.24412622"
                           z3="3.61279"
                           zFract="0.49883024"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68425"
                           xFract="0.50869697"
                           y3="3.60535"
                           yFract="0.49780298"
                           z3="0.13188"
                           zFract="0.01820912"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6463"
                           xFract="0.50345708"
                           y3="5.35573"
                           yFract="0.73948391"
                           z3="1.83025"
                           zFract="0.25270886"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43031"
                           xFract="0.74978143"
                           y3="3.72304"
                           yFract="0.51405284"
                           z3="1.82054"
                           zFract="0.25136817"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45431"
                           xFract="0.75309519"
                           y3="5.50375"
                           yFract="0.75992154"
                           z3="7.23224"
                           zFract="0.99858005"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49581"
                           xFract="0.48267841"
                           y3="3.50315"
                           yFract="0.48369187"
                           z3="3.65268"
                           zFract="0.50433799"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54695"
                           xFract="0.48973949"
                           y3="5.45282"
                           yFract="0.75288946"
                           z3="5.54039"
                           zFract="0.76498055"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46866"
                           xFract="0.75507655"
                           y3="3.63662"
                           yFract="0.50212053"
                           z3="5.46748"
                           zFract="0.75491362"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35122"
                           xFract="0.7388612"
                           y3="5.41258"
                           yFract="0.74733339"
                           z3="3.59296"
                           zFract="0.49609225"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;s3s11;s6s8s11;s5s13;s6s8s13s14;s5s11s13s14s15;s4;s4s8s17;s10;s9;s7s8s18;s7s15s20s21;;s2s18s21s22;s4s11s18;s3s11s12s16s19s25;s2s10s18s24s25s26;s9s23;s8s11s15s16s18s22s24s26s27;s15s16s23s28;s9s20s22s24s28s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.280">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0197"
                           xFract="0.00272005"
                           y3="0.04073"
                           yFract="0.00562373"
                           z3="7.14179"
                           zFract="0.98609131"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14214"
                           xFract="0.98613964"
                           y3="1.72373"
                           yFract="0.23800128"
                           z3="1.7915"
                           zFract="0.24735852"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85314"
                           xFract="0.25586936"
                           y3="7.20978"
                           yFract="0.99547892"
                           z3="1.77256"
                           zFract="0.24474341"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94175"
                           xFract="0.26810405"
                           y3="1.83991"
                           yFract="0.25404265"
                           z3="0.06412"
                           zFract="0.00885327"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00837"
                           xFract="0.00115567"
                           y3="7.24189"
                           yFract="0.99991246"
                           z3="3.52841"
                           zFract="0.48717961"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09063"
                           xFract="0.01251359"
                           y3="1.9129"
                           yFract="0.26412063"
                           z3="5.43409"
                           zFract="0.75030335"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80532"
                           xFract="0.24926669"
                           y3="0.04999"
                           yFract="0.00690229"
                           z3="5.53401"
                           zFract="0.76409964"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75026"
                           xFract="0.24166437"
                           y3="1.74876"
                           yFract="0.24145726"
                           z3="3.5184"
                           zFract="0.48579749"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2315"
                           xFract="0.99847788"
                           y3="3.69136"
                           yFract="0.50967867"
                           z3="7.20142"
                           zFract="0.99432463"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16234"
                           xFract="0.98892872"
                           y3="5.46725"
                           yFract="0.75488186"
                           z3="1.84171"
                           zFract="0.25429118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6964"
                           xFract="0.23422774"
                           y3="3.66512"
                           yFract="0.50605562"
                           z3="1.88359"
                           zFract="0.2600737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75992"
                           xFract="0.24299816"
                           y3="5.53598"
                           yFract="0.76437165"
                           z3="0.07055"
                           zFract="0.00974108"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06002"
                           xFract="0.00828717"
                           y3="3.60651"
                           yFract="0.49796314"
                           z3="3.66854"
                           zFract="0.50652783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05248"
                           xFract="0.00724609"
                           y3="5.40245"
                           yFract="0.7459347"
                           z3="5.32816"
                           zFract="0.73567723"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89949"
                           xFract="0.26226907"
                           y3="3.67276"
                           yFract="0.5071105"
                           z3="5.3057"
                           zFract="0.7325761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76805"
                           xFract="0.2441207"
                           y3="5.35149"
                           yFract="0.73889848"
                           z3="3.72396"
                           zFract="0.51417986"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6456"
                           xFract="0.50336043"
                           y3="0.0014"
                           yFract="0.0001933"
                           z3="0.01337"
                           zFract="0.00184604"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8253"
                           xFract="0.52817222"
                           y3="1.87285"
                           yFract="0.25859079"
                           z3="1.83028"
                           zFract="0.252713"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.23045"
                           xFract="0.72218608"
                           y3="7.12796"
                           yFract="0.98418176"
                           z3="1.81111"
                           zFract="0.25006614"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33498"
                           xFract="0.73661889"
                           y3="1.79564"
                           yFract="0.24793014"
                           z3="7.13702"
                           zFract="0.9854327"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60243"
                           xFract="0.4973998"
                           y3="0.03205"
                           yFract="0.00442525"
                           z3="3.63938"
                           zFract="0.50250161"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66702"
                           xFract="0.50631796"
                           y3="1.72241"
                           yFract="0.23781903"
                           z3="5.41286"
                           zFract="0.74737205"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50053"
                           xFract="0.75947694"
                           y3="7.20252"
                           yFract="0.99447651"
                           z3="5.35606"
                           zFract="0.73952948"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48922"
                           xFract="0.75791533"
                           y3="1.76456"
                           yFract="0.24363882"
                           z3="3.6131"
                           zFract="0.49887304"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69187"
                           xFract="0.50974909"
                           y3="3.60083"
                           yFract="0.49717888"
                           z3="0.12833"
                           zFract="0.01771896"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65059"
                           xFract="0.50404942"
                           y3="5.36693"
                           yFract="0.74103034"
                           z3="1.82737"
                           zFract="0.25231121"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43498"
                           xFract="0.75042623"
                           y3="3.71652"
                           yFract="0.5131526"
                           z3="1.82813"
                           zFract="0.25241615"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45931"
                           xFract="0.75378556"
                           y3="5.50924"
                           yFract="0.76067956"
                           z3="7.23658"
                           zFract="0.99917929"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49288"
                           xFract="0.48227386"
                           y3="3.5123"
                           yFract="0.48495524"
                           z3="3.65535"
                           zFract="0.50470665"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54786"
                           xFract="0.48986514"
                           y3="5.44017"
                           yFract="0.75114283"
                           z3="5.53641"
                           zFract="0.76443102"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46792"
                           xFract="0.75497437"
                           y3="3.63344"
                           yFract="0.50168146"
                           z3="5.45705"
                           zFract="0.75347351"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35538"
                           xFract="0.73943559"
                           y3="5.42095"
                           yFract="0.74848906"
                           z3="3.58949"
                           zFract="0.49561313"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;s3s11;s6s8s11;s5s13;s6s8s13s14;s5s11s13s14s15;s4;s4s8s17;s10;s9;s7s8s18;s7s15s20s21;;s2s18s21s22;s4s11s18;s3s11s12s16s19s25;s2s10s18s24s25s26;s9s23;s8s11s15s16s18s22s24s26s27;s15s16s23s28;s9s20s22s24s28s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.281">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01091"
                           xFract="0.00150638"
                           y3="0.03513"
                           yFract="0.00485052"
                           z3="7.1430"
                           zFract="0.98625838"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14422"
                           xFract="0.98642683"
                           y3="1.71603"
                           yFract="0.23693812"
                           z3="1.79163"
                           zFract="0.24737647"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85502"
                           xFract="0.25612894"
                           y3="7.21737"
                           yFract="0.9965269"
                           z3="1.7835"
                           zFract="0.24625393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94356"
                           xFract="0.26835396"
                           y3="1.83411"
                           yFract="0.25324183"
                           z3="0.0611"
                           zFract="0.00843629"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23915"
                           xFract="0.99953414"
                           y3="7.2416"
                           yFract="0.99987242"
                           z3="3.53012"
                           zFract="0.48741571"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08653"
                           xFract="0.01194749"
                           y3="1.90749"
                           yFract="0.26337365"
                           z3="5.43612"
                           zFract="0.75058364"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79895"
                           xFract="0.24838716"
                           y3="0.04844"
                           yFract="0.00668828"
                           z3="5.5306"
                           zFract="0.76362881"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74716"
                           xFract="0.24123634"
                           y3="1.75194"
                           yFract="0.24189633"
                           z3="3.52614"
                           zFract="0.48686618"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23605"
                           xFract="0.99910611"
                           y3="3.68769"
                           yFract="0.50917194"
                           z3="7.19839"
                           zFract="0.99390627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15835"
                           xFract="0.98837781"
                           y3="5.45711"
                           yFract="0.7534818"
                           z3="1.83833"
                           zFract="0.2538245"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70351"
                           xFract="0.23520944"
                           y3="3.65724"
                           yFract="0.50496761"
                           z3="1.87819"
                           zFract="0.2593281"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75492"
                           xFract="0.24230779"
                           y3="5.53182"
                           yFract="0.76379726"
                           z3="0.07446"
                           zFract="0.01028095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05779"
                           xFract="0.00797926"
                           y3="3.61512"
                           yFract="0.49915195"
                           z3="3.66795"
                           zFract="0.50644637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0476"
                           xFract="0.00657229"
                           y3="5.39844"
                           yFract="0.74538103"
                           z3="5.32877"
                           zFract="0.73576146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89892"
                           xFract="0.26219036"
                           y3="3.67423"
                           yFract="0.50731347"
                           z3="5.30397"
                           zFract="0.73233723"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76117"
                           xFract="0.24317075"
                           y3="5.3504"
                           yFract="0.73874798"
                           z3="3.71691"
                           zFract="0.51320645"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64843"
                           xFract="0.50375118"
                           y3="0.00108"
                           yFract="0.00014912"
                           z3="0.01141"
                           zFract="0.00157542"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.8237"
                           xFract="0.52795131"
                           y3="1.87466"
                           yFract="0.2588407"
                           z3="1.83653"
                           zFract="0.25357596"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.24273"
                           xFract="0.72388162"
                           y3="7.13876"
                           yFract="0.98567295"
                           z3="1.80378"
                           zFract="0.24905406"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33786"
                           xFract="0.73701654"
                           y3="1.79602"
                           yFract="0.24798261"
                           z3="7.13876"
                           zFract="0.98567295"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60417"
                           xFract="0.49764005"
                           y3="0.03572"
                           yFract="0.00493198"
                           z3="3.64152"
                           zFract="0.50279709"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66998"
                           xFract="0.50672666"
                           y3="1.7370"
                           yFract="0.23983352"
                           z3="5.4171"
                           zFract="0.74795748"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49312"
                           xFract="0.75845382"
                           y3="7.20421"
                           yFract="0.99470986"
                           z3="5.36086"
                           zFract="0.74019223"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49295"
                           xFract="0.75843035"
                           y3="1.76166"
                           yFract="0.24323841"
                           z3="3.61381"
                           zFract="0.49897108"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69849"
                           xFract="0.51066313"
                           y3="3.59705"
                           yFract="0.49665697"
                           z3="0.12375"
                           zFract="0.01708658"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65344"
                           xFract="0.50444293"
                           y3="5.3777"
                           yFract="0.74251739"
                           z3="1.82471"
                           zFract="0.25194394"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44025"
                           xFract="0.75115388"
                           y3="3.70941"
                           yFract="0.5121709"
                           z3="1.8356"
                           zFract="0.25344756"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46418"
                           xFract="0.75445798"
                           y3="5.51404"
                           yFract="0.76134232"
                           z3="7.24029"
                           zFract="0.99969154"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49168"
                           xFract="0.48210817"
                           y3="3.52161"
                           yFract="0.48624071"
                           z3="3.65729"
                           zFract="0.50497451"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54947"
                           xFract="0.49008743"
                           y3="5.4280"
                           yFract="0.74946248"
                           z3="5.53213"
                           zFract="0.76384006"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46656"
                           xFract="0.75478659"
                           y3="3.63052"
                           yFract="0.50127828"
                           z3="5.44658"
                           zFract="0.75202788"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35956"
                           xFract="0.74001274"
                           y3="5.42879"
                           yFract="0.74957156"
                           z3="3.58709"
                           zFract="0.49528176"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s1s6;s6s7;;s5;s4s8;s3s11;s6s8s11;s13;s6s8s13s14;s3s11s13s14s15;s4;s4s8s17;s5s10;s9;s7s8s18;s7s15s20s21;s5;s2s18s21s22;s4s11s18;s3s11s12s16s19s25;s2s10s18s24s25s26;s9s23;s8s11s15s16s18s22s24s26s27;s15s16s23s28s29;s9s20s22s24s28s29s30;s5s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.282">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00199"
                           xFract="0.00027477"
                           y3="0.0299"
                           yFract="0.0041284"
                           z3="7.14493"
                           zFract="0.98652486"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14644"
                           xFract="0.98673335"
                           y3="1.70918"
                           yFract="0.23599231"
                           z3="1.79102"
                           zFract="0.24729224"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85673"
                           xFract="0.25636505"
                           y3="7.22493"
                           yFract="0.99757074"
                           z3="1.79447"
                           zFract="0.2477686"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94458"
                           xFract="0.2684948"
                           y3="1.82887"
                           yFract="0.25251832"
                           z3="0.0582"
                           zFract="0.00803587"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22791"
                           xFract="0.9979822"
                           y3="7.24099"
                           yFract="0.9997882"
                           z3="3.53241"
                           zFract="0.4877319"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08231"
                           xFract="0.01136482"
                           y3="1.9017"
                           yFract="0.26257421"
                           z3="5.43829"
                           zFract="0.75088326"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79298"
                           xFract="0.24756287"
                           y3="0.04682"
                           yFract="0.0064646"
                           z3="5.52631"
                           zFract="0.76303648"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74456"
                           xFract="0.24087735"
                           y3="1.75498"
                           yFract="0.24231608"
                           z3="3.53391"
                           zFract="0.48793901"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24072"
                           xFract="0.99975092"
                           y3="3.68371"
                           yFract="0.50862241"
                           z3="7.19587"
                           zFract="0.99355832"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1551"
                           xFract="0.98792907"
                           y3="5.44747"
                           yFract="0.75215077"
                           z3="1.83488"
                           zFract="0.25334814"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71084"
                           xFract="0.23622152"
                           y3="3.64937"
                           yFract="0.50388097"
                           z3="1.87209"
                           zFract="0.25848585"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75033"
                           xFract="0.24167404"
                           y3="5.52668"
                           yFract="0.76308756"
                           z3="0.07785"
                           zFract="0.01074902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0545"
                           xFract="0.007525"
                           y3="3.6231"
                           yFract="0.50025378"
                           z3="3.66673"
                           zFract="0.50627792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04217"
                           xFract="0.00582256"
                           y3="5.39511"
                           yFract="0.74492125"
                           z3="5.33038"
                           zFract="0.73598375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89772"
                           xFract="0.26202468"
                           y3="3.67436"
                           yFract="0.50733142"
                           z3="5.30478"
                           zFract="0.73244907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75547"
                           xFract="0.24238373"
                           y3="5.35116"
                           yFract="0.73885292"
                           z3="3.70857"
                           zFract="0.51205491"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65083"
                           xFract="0.50408255"
                           y3="0.00063"
                           yFract="0.00008699"
                           z3="0.00925"
                           zFract="0.00127718"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82077"
                           xFract="0.52754675"
                           y3="1.8760"
                           yFract="0.25902572"
                           z3="1.8427"
                           zFract="0.25442788"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.2562"
                           xFract="0.72574147"
                           y3="7.15012"
                           yFract="0.98724146"
                           z3="1.79689"
                           zFract="0.24810273"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34203"
                           xFract="0.73759231"
                           y3="1.79631"
                           yFract="0.24802265"
                           z3="7.14096"
                           zFract="0.98597671"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60546"
                           xFract="0.49781816"
                           y3="0.03878"
                           yFract="0.00535449"
                           z3="3.64369"
                           zFract="0.50309671"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67231"
                           xFract="0.50704837"
                           y3="1.75166"
                           yFract="0.24185767"
                           z3="5.42098"
                           zFract="0.7484932"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48578"
                           xFract="0.75744036"
                           y3="7.20588"
                           yFract="0.99494044"
                           z3="5.36567"
                           zFract="0.74085636"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49643"
                           xFract="0.75891084"
                           y3="1.75939"
                           yFract="0.24292498"
                           z3="3.61492"
                           zFract="0.49912434"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70415"
                           xFract="0.51144463"
                           y3="3.59403"
                           yFract="0.49623998"
                           z3="0.11826"
                           zFract="0.01632856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65494"
                           xFract="0.50465004"
                           y3="5.38802"
                           yFract="0.74394231"
                           z3="1.82227"
                           zFract="0.25160704"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44601"
                           xFract="0.75194918"
                           y3="3.70177"
                           yFract="0.51111601"
                           z3="1.84289"
                           zFract="0.25445411"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46885"
                           xFract="0.75510278"
                           y3="5.51806"
                           yFract="0.76189737"
                           z3="0.00082"
                           zFract="0.00011322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49219"
                           xFract="0.48217859"
                           y3="3.53105"
                           yFract="0.48754412"
                           z3="3.65847"
                           zFract="0.50513744"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55175"
                           xFract="0.49040224"
                           y3="5.4164"
                           yFract="0.74786083"
                           z3="5.52759"
                           zFract="0.76321321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46465"
                           xFract="0.75452287"
                           y3="3.62788"
                           yFract="0.50091377"
                           z3="5.43611"
                           zFract="0.75058226"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36371"
                           xFract="0.74058574"
                           y3="5.43609"
                           yFract="0.75057949"
                           z3="3.58571"
                           zFract="0.49509121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s1s6;s6s7;;s5;s4s8;s3s11;s6s8s11;s13;s6s8s13s14;s3s11s13s14s15;s4;s4s8s17;s5s10;s9;s7s8s18;s7s15s20s21;s5;s2s18s21s22;s4s11s18;s3s11s12s16s19s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s23s29;s9s20s22s24s29s30;s5s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.283">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23559"
                           xFract="0.9990426"
                           y3="0.02503"
                           yFract="0.00345598"
                           z3="7.14754"
                           zFract="0.98688524"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14883"
                           xFract="0.98706335"
                           y3="1.70321"
                           yFract="0.23516802"
                           z3="1.78973"
                           zFract="0.24711413"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85826"
                           xFract="0.2565763"
                           y3="7.23237"
                           yFract="0.998598"
                           z3="1.80538"
                           zFract="0.24927498"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94482"
                           xFract="0.26852793"
                           y3="1.82415"
                           yFract="0.25186661"
                           z3="0.05541"
                           zFract="0.00765065"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21723"
                           xFract="0.99650757"
                           y3="7.24006"
                           yFract="0.99965979"
                           z3="3.53524"
                           zFract="0.48812265"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07798"
                           xFract="0.01076696"
                           y3="1.89558"
                           yFract="0.2617292"
                           z3="5.44056"
                           zFract="0.75119668"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78742"
                           xFract="0.24679518"
                           y3="0.04509"
                           yFract="0.00622573"
                           z3="5.52121"
                           zFract="0.7623323"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74244"
                           xFract="0.24058464"
                           y3="1.75789"
                           yFract="0.24271787"
                           z3="3.54173"
                           zFract="0.48901875"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00293"
                           xFract="0.00040456"
                           y3="3.67944"
                           yFract="0.50803283"
                           z3="7.19385"
                           zFract="0.99327941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15263"
                           xFract="0.98758803"
                           y3="5.43837"
                           yFract="0.7508943"
                           z3="1.83138"
                           zFract="0.25286489"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71835"
                           xFract="0.23725845"
                           y3="3.64151"
                           yFract="0.50279571"
                           z3="1.86536"
                           zFract="0.25755662"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74617"
                           xFract="0.24109965"
                           y3="5.52071"
                           yFract="0.76226327"
                           z3="0.08074"
                           zFract="0.01114805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05023"
                           xFract="0.00693543"
                           y3="3.63038"
                           yFract="0.50125895"
                           z3="3.66489"
                           zFract="0.50602387"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03626"
                           xFract="0.00500654"
                           y3="5.39247"
                           yFract="0.74455673"
                           z3="5.33293"
                           zFract="0.73633584"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89586"
                           xFract="0.26176786"
                           y3="3.67323"
                           yFract="0.5071754"
                           z3="5.30801"
                           zFract="0.73289505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75091"
                           xFract="0.24175412"
                           y3="5.35368"
                           yFract="0.73920086"
                           z3="3.69903"
                           zFract="0.51073769"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65277"
                           xFract="0.50435042"
                           y3="0.00005"
                           yFract="0.0000069"
                           z3="0.00686"
                           zFract="0.00094718"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81657"
                           xFract="0.52696684"
                           y3="1.87687"
                           yFract="0.25914584"
                           z3="1.84875"
                           zFract="0.25526322"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27071"
                           xFract="0.72774491"
                           y3="7.16196"
                           yFract="0.98887625"
                           z3="1.79045"
                           zFract="0.24721354"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34741"
                           xFract="0.73833514"
                           y3="1.79653"
                           yFract="0.24805303"
                           z3="7.14363"
                           zFract="0.98634537"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60635"
                           xFract="0.49794105"
                           y3="0.04127"
                           yFract="0.00569829"
                           z3="3.64589"
                           zFract="0.50340047"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6740"
                           xFract="0.50728172"
                           y3="1.76628"
                           yFract="0.24387631"
                           z3="5.42449"
                           zFract="0.74897784"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47851"
                           xFract="0.75643657"
                           y3="7.20752"
                           yFract="0.99516688"
                           z3="5.37049"
                           zFract="0.74152188"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49964"
                           xFract="0.75935406"
                           y3="1.75776"
                           yFract="0.24269992"
                           z3="3.61641"
                           zFract="0.49933007"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70889"
                           xFract="0.5120991"
                           y3="3.59178"
                           yFract="0.49592932"
                           z3="0.11199"
                           zFract="0.01546284"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65522"
                           xFract="0.5046887"
                           y3="5.39785"
                           yFract="0.74529957"
                           z3="1.82002"
                           zFract="0.25129637"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45213"
                           xFract="0.75279419"
                           y3="3.69366"
                           yFract="0.50999624"
                           z3="1.84999"
                           zFract="0.25543443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47328"
                           xFract="0.75571444"
                           y3="5.52122"
                           yFract="0.76233368"
                           z3="0.00321"
                           zFract="0.00044322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49433"
                           xFract="0.48247407"
                           y3="3.5406"
                           yFract="0.48886272"
                           z3="3.65888"
                           zFract="0.50519405"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55463"
                           xFract="0.49079989"
                           y3="5.40544"
                           yFract="0.74634754"
                           z3="5.52284"
                           zFract="0.76255736"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46222"
                           xFract="0.75418735"
                           y3="3.62553"
                           yFract="0.5005893"
                           z3="5.42573"
                           zFract="0.74914905"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3678"
                           xFract="0.74115046"
                           y3="5.44287"
                           yFract="0.75151563"
                           z3="3.58526"
                           zFract="0.49502908"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s6;s6s7;s6;s5;s4s8;s3s11;s6s8s11;s9s13;s6s8s9s13s14;s3s11s13s14s15;s4;s4s8s17;s5s10;s1;s7s8s18;s7s15s20s21;s5;s2s18s21s22;s4s11s18;s3s11s12s16s19s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16s23s29;s20s22s24s29s30;s5s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.284">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22677"
                           xFract="0.99782479"
                           y3="0.02053"
                           yFract="0.00283465"
                           z3="7.15078"
                           zFract="0.98733259"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15142"
                           xFract="0.98742096"
                           y3="1.69814"
                           yFract="0.23446798"
                           z3="1.78777"
                           zFract="0.2468435"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8596"
                           xFract="0.25676132"
                           y3="7.23964"
                           yFract="0.9996018"
                           z3="1.81613"
                           zFract="0.25075927"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94432"
                           xFract="0.2684589"
                           y3="1.81992"
                           yFract="0.25128256"
                           z3="0.05274"
                           zFract="0.00728199"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20717"
                           xFract="0.99511855"
                           y3="7.23879"
                           yFract="0.99948443"
                           z3="3.5386"
                           zFract="0.48858658"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07357"
                           xFract="0.01015806"
                           y3="1.88919"
                           yFract="0.26084691"
                           z3="5.44289"
                           zFract="0.75151839"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78232"
                           xFract="0.246091"
                           y3="0.04324"
                           yFract="0.00597029"
                           z3="5.51539"
                           zFract="0.76152872"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74075"
                           xFract="0.24035129"
                           y3="1.76071"
                           yFract="0.24310724"
                           z3="3.54959"
                           zFract="0.490104"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00768"
                           xFract="0.0010604"
                           y3="3.67487"
                           yFract="0.50740184"
                           z3="7.19228"
                           zFract="0.99306264"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15098"
                           xFract="0.98736021"
                           y3="5.42984"
                           yFract="0.74971654"
                           z3="1.82788"
                           zFract="0.25238163"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72602"
                           xFract="0.23831747"
                           y3="3.63367"
                           yFract="0.50171321"
                           z3="1.85808"
                           zFract="0.25655145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74248"
                           xFract="0.24059016"
                           y3="5.51404"
                           yFract="0.76134232"
                           z3="0.08314"
                           zFract="0.01147942"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04508"
                           xFract="0.00622435"
                           y3="3.63689"
                           yFract="0.50215781"
                           z3="3.66247"
                           zFract="0.50568973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02993"
                           xFract="0.00413254"
                           y3="5.39051"
                           yFract="0.74428611"
                           z3="5.33637"
                           zFract="0.73681081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89331"
                           xFract="0.26141577"
                           y3="3.67092"
                           yFract="0.50685645"
                           z3="5.31347"
                           zFract="0.73364893"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74744"
                           xFract="0.241275"
                           y3="5.35787"
                           yFract="0.73977939"
                           z3="3.68845"
                           zFract="0.50927688"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65423"
                           xFract="0.504552"
                           y3="7.24186"
                           yFract="0.99990832"
                           z3="0.00427"
                           zFract="0.00058957"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81115"
                           xFract="0.52621848"
                           y3="1.87732"
                           yFract="0.25920798"
                           z3="1.85464"
                           zFract="0.25607647"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.28612"
                           xFract="0.72987262"
                           y3="7.1742"
                           yFract="0.99056627"
                           z3="1.78449"
                           zFract="0.24639062"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35394"
                           xFract="0.73923676"
                           y3="1.79671"
                           yFract="0.24807788"
                           z3="7.14675"
                           zFract="0.98677616"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60687"
                           xFract="0.49801285"
                           y3="0.04321"
                           yFract="0.00596615"
                           z3="3.64813"
                           zFract="0.50370976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67506"
                           xFract="0.50742807"
                           y3="1.78079"
                           yFract="0.24587975"
                           z3="5.42762"
                           zFract="0.74941001"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4713"
                           xFract="0.75544106"
                           y3="7.20913"
                           yFract="0.99538918"
                           z3="5.37529"
                           zFract="0.74218463"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50255"
                           xFract="0.75975585"
                           y3="1.75677"
                           yFract="0.24256323"
                           z3="3.61826"
                           zFract="0.4995855"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71278"
                           xFract="0.5126362"
                           y3="3.59029"
                           yFract="0.49572359"
                           z3="0.10506"
                           zFract="0.01450599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65441"
                           xFract="0.50457686"
                           y3="5.40718"
                           yFract="0.74658779"
                           z3="1.81793"
                           zFract="0.2510078"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45851"
                           xFract="0.7536751"
                           y3="3.68516"
                           yFract="0.50882261"
                           z3="1.85683"
                           zFract="0.25637885"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47742"
                           xFract="0.75628607"
                           y3="5.52347"
                           yFract="0.76264435"
                           z3="0.00495"
                           zFract="0.00068346"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49801"
                           xFract="0.48298218"
                           y3="3.55023"
                           yFract="0.49019237"
                           z3="3.65852"
                           zFract="0.50514434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55808"
                           xFract="0.49127625"
                           y3="5.39519"
                           yFract="0.74493229"
                           z3="5.51792"
                           zFract="0.76187804"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45936"
                           xFract="0.75379246"
                           y3="3.62346"
                           yFract="0.50030349"
                           z3="5.41548"
                           zFract="0.7477338"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37177"
                           xFract="0.74169861"
                           y3="5.44916"
                           yFract="0.75238411"
                           z3="3.58567"
                           zFract="0.49508569"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s6;s6s7;s6;s5;s4s8;s3s11;s6s8s11;s9s13;s6s8s9s13s14;s3s11s13s14s15;s3s12;s4s8;s5s10s17;s1;s7s8s18;s7s15s20s21;s5;s2s18s21s22;s4s11s18;s3s11s12s16s17s19s25;s2s10s18s24s25s26;s10s17s19s25s26s27;s8s11s15s16s18s22s26s27;s15s16s23s29;s20s22s24s29s30;s5s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.285">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21818"
                           xFract="0.99663874"
                           y3="0.01639"
                           yFract="0.00226302"
                           z3="7.15461"
                           zFract="0.98786141"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15424"
                           xFract="0.98781033"
                           y3="1.69398"
                           yFract="0.2338936"
                           z3="1.78522"
                           zFract="0.24649142"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86074"
                           xFract="0.25691872"
                           y3="0.00417"
                           yFract="0.00057577"
                           z3="1.82663"
                           zFract="0.25220904"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9431"
                           xFract="0.26829045"
                           y3="1.81615"
                           yFract="0.25076203"
                           z3="0.05016"
                           zFract="0.00692576"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19778"
                           xFract="0.99382204"
                           y3="7.23719"
                           yFract="0.99926352"
                           z3="3.54244"
                           zFract="0.48911678"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06907"
                           xFract="0.00953673"
                           y3="1.88259"
                           yFract="0.25993562"
                           z3="5.44527"
                           zFract="0.75184701"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77768"
                           xFract="0.24545034"
                           y3="0.04122"
                           yFract="0.00569139"
                           z3="5.50894"
                           zFract="0.76063814"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73948"
                           xFract="0.24017594"
                           y3="1.76346"
                           yFract="0.24348694"
                           z3="3.55748"
                           zFract="0.4911934"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01238"
                           xFract="0.00170935"
                           y3="3.6700"
                           yFract="0.50672942"
                           z3="7.19115"
                           zFract="0.99290662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15014"
                           xFract="0.98724423"
                           y3="5.42192"
                           yFract="0.74862299"
                           z3="1.82438"
                           zFract="0.25189837"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73379"
                           xFract="0.2393903"
                           y3="3.62587"
                           yFract="0.50063624"
                           z3="1.85036"
                           zFract="0.25548552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73928"
                           xFract="0.24014832"
                           y3="5.50681"
                           yFract="0.76034405"
                           z3="0.08508"
                           zFract="0.01174729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0392"
                           xFract="0.00541248"
                           y3="3.64261"
                           yFract="0.50294759"
                           z3="3.6595"
                           zFract="0.50527965"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02327"
                           xFract="0.00321297"
                           y3="5.38923"
                           yFract="0.74410937"
                           z3="5.34064"
                           zFract="0.73740039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89009"
                           xFract="0.26097118"
                           y3="3.66756"
                           yFract="0.50639252"
                           z3="5.32096"
                           zFract="0.7346831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7450"
                           xFract="0.2409381"
                           y3="5.36355"
                           yFract="0.74056365"
                           z3="3.67697"
                           zFract="0.50769179"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6552"
                           xFract="0.50468594"
                           y3="7.24102"
                           yFract="0.99979234"
                           z3="0.00149"
                           zFract="0.00020573"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80459"
                           xFract="0.52531272"
                           y3="1.87735"
                           yFract="0.25921212"
                           z3="1.86036"
                           zFract="0.25686625"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30223"
                           xFract="0.73209699"
                           y3="7.18672"
                           yFract="0.99229495"
                           z3="1.77902"
                           zFract="0.24563536"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3615"
                           xFract="0.7402806"
                           y3="1.79689"
                           yFract="0.24810273"
                           z3="7.1503"
                           zFract="0.98726632"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60707"
                           xFract="0.49804046"
                           y3="0.04463"
                           yFract="0.00616222"
                           z3="3.65041"
                           zFract="0.50402456"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6755"
                           xFract="0.50748883"
                           y3="1.7951"
                           yFract="0.24785558"
                           z3="5.43036"
                           zFract="0.74978833"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46415"
                           xFract="0.75445383"
                           y3="7.21071"
                           yFract="0.99560733"
                           z3="5.38007"
                           zFract="0.74284462"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50514"
                           xFract="0.76011346"
                           y3="1.75641"
                           yFract="0.24251352"
                           z3="3.62044"
                           zFract="0.4998865"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71586"
                           xFract="0.51306147"
                           y3="3.58954"
                           yFract="0.49562004"
                           z3="0.09758"
                           zFract="0.0134732"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65265"
                           xFract="0.50433385"
                           y3="5.41598"
                           yFract="0.74780284"
                           z3="1.8160"
                           zFract="0.25074132"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46502"
                           xFract="0.75457396"
                           y3="3.67634"
                           yFract="0.50760481"
                           z3="1.86338"
                           zFract="0.25728323"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4812"
                           xFract="0.75680799"
                           y3="5.52476"
                           yFract="0.76282246"
                           z3="0.00606"
                           zFract="0.00083672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50311"
                           xFract="0.48368635"
                           y3="3.55993"
                           yFract="0.49153168"
                           z3="3.65744"
                           zFract="0.50499522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56204"
                           xFract="0.49182302"
                           y3="5.3857"
                           yFract="0.74362197"
                           z3="5.51288"
                           zFract="0.76118215"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45612"
                           xFract="0.7533451"
                           y3="3.62168"
                           yFract="0.50005771"
                           z3="5.40544"
                           zFract="0.74634754"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37559"
                           xFract="0.74222605"
                           y3="5.45495"
                           yFract="0.75318356"
                           z3="3.58684"
                           zFract="0.49524724"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s6s8s11;s9s13;s6s8s9s13s14;s11s13s14s15;s12;s4s8;s5s10s17;s1;s3s7s8s18;s7s15s20s21;s5;s2s18s21s22;s4s11s18;s11s12s16s17s19s25;s2s10s18s24s25s26;s10s17s19s25s26s27;s8s11s15s16s18s22s26s27;s15s16s23s29;s20s22s24s29s30;s5s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.286">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20993"
                           xFract="0.99549964"
                           y3="0.01259"
                           yFract="0.00173834"
                           z3="7.15897"
                           zFract="0.98846341"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15732"
                           xFract="0.98823559"
                           y3="1.69074"
                           yFract="0.23344624"
                           z3="1.78213"
                           zFract="0.24606477"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86167"
                           xFract="0.25704713"
                           y3="0.01094"
                           yFract="0.00151052"
                           z3="1.83679"
                           zFract="0.25361186"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94121"
                           xFract="0.26802949"
                           y3="1.81279"
                           yFract="0.2502981"
                           z3="0.04768"
                           zFract="0.00658334"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18912"
                           xFract="0.99262633"
                           y3="7.23525"
                           yFract="0.99899565"
                           z3="3.54673"
                           zFract="0.48970911"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06451"
                           xFract="0.00890712"
                           y3="1.87583"
                           yFract="0.25900225"
                           z3="5.44765"
                           zFract="0.75217562"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77352"
                           xFract="0.24487596"
                           y3="0.03902"
                           yFract="0.00538762"
                           z3="5.50195"
                           zFract="0.75967301"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7386"
                           xFract="0.24005443"
                           y3="1.76617"
                           yFract="0.24386112"
                           z3="3.5654"
                           zFract="0.49228694"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01697"
                           xFract="0.00234311"
                           y3="3.66484"
                           yFract="0.50601696"
                           z3="7.19042"
                           zFract="0.99280582"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15012"
                           xFract="0.98724146"
                           y3="5.41463"
                           yFract="0.74761644"
                           z3="1.82093"
                           zFract="0.25142202"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74163"
                           xFract="0.2404728"
                           y3="3.61814"
                           yFract="0.49956893"
                           z3="1.84228"
                           zFract="0.25436989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7366"
                           xFract="0.23977829"
                           y3="5.49914"
                           yFract="0.75928502"
                           z3="0.08657"
                           zFract="0.01195302"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03273"
                           xFract="0.00451914"
                           y3="3.64751"
                           yFract="0.50362415"
                           z3="3.65603"
                           zFract="0.50480054"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01639"
                           xFract="0.00226302"
                           y3="5.38859"
                           yFract="0.74402101"
                           z3="5.34565"
                           zFract="0.73809213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8862"
                           xFract="0.26043407"
                           y3="3.66328"
                           yFract="0.50580157"
                           z3="5.33024"
                           zFract="0.73596442"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74352"
                           xFract="0.24073376"
                           y3="5.37056"
                           yFract="0.74153154"
                           z3="3.66477"
                           zFract="0.5060073"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65567"
                           xFract="0.50475083"
                           y3="7.24005"
                           yFract="0.99965841"
                           z3="7.24105"
                           zFract="0.99979648"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79695"
                           xFract="0.52425784"
                           y3="1.87701"
                           yFract="0.25916518"
                           z3="1.86584"
                           zFract="0.2576229"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31888"
                           xFract="0.73439591"
                           y3="7.19942"
                           yFract="0.99404848"
                           z3="1.77403"
                           zFract="0.24494638"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36998"
                           xFract="0.74145146"
                           y3="1.79709"
                           yFract="0.24813035"
                           z3="7.15427"
                           zFract="0.98781447"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6070"
                           xFract="0.4980308"
                           y3="0.04557"
                           yFract="0.00629201"
                           z3="3.65273"
                           zFract="0.50434489"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67534"
                           xFract="0.50746673"
                           y3="1.8091"
                           yFract="0.24978861"
                           z3="5.4327"
                           zFract="0.75011143"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45704"
                           xFract="0.75347213"
                           y3="7.21225"
                           yFract="0.99581997"
                           z3="5.38481"
                           zFract="0.74349909"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50739"
                           xFract="0.76042413"
                           y3="1.75665"
                           yFract="0.24254666"
                           z3="3.62293"
                           zFract="0.50023031"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7182"
                           xFract="0.51338456"
                           y3="3.58952"
                           yFract="0.49561727"
                           z3="0.08967"
                           zFract="0.01238104"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65009"
                           xFract="0.50398038"
                           y3="5.42426"
                           yFract="0.74894609"
                           z3="1.81421"
                           zFract="0.25049416"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47155"
                           xFract="0.75547558"
                           y3="3.66725"
                           yFract="0.50634972"
                           z3="1.86959"
                           zFract="0.25814067"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48457"
                           xFract="0.75727329"
                           y3="5.52504"
                           yFract="0.76286112"
                           z3="0.00659"
                           zFract="0.0009099"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50948"
                           xFract="0.48456588"
                           y3="3.56968"
                           yFract="0.4928779"
                           z3="3.65567"
                           zFract="0.50475083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56643"
                           xFract="0.49242916"
                           y3="5.37702"
                           yFract="0.7424235"
                           z3="5.50774"
                           zFract="0.76047245"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45259"
                           xFract="0.75285771"
                           y3="3.62018"
                           yFract="0.4998506"
                           z3="5.39567"
                           zFract="0.74499857"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37921"
                           xFract="0.74272588"
                           y3="5.46027"
                           yFract="0.75391811"
                           z3="3.58868"
                           zFract="0.49550129"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s6s8s11;s9s13;s6s8s9s13s14;s11s13s14s15;;s3s4s8;s5s10;s1;s3s7s8s18;s7s15s20s21;s5s17;s2s18s21s22;s4s11s18;s11s12s16s19s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s29;s20s22s24s29s30;s5s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.287">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20214"
                           xFract="0.99442404"
                           y3="0.00914"
                           yFract="0.00126199"
                           z3="7.16378"
                           zFract="0.98912755"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16071"
                           xFract="0.98870366"
                           y3="1.68845"
                           yFract="0.23313005"
                           z3="1.77858"
                           zFract="0.24557461"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8624"
                           xFract="0.25714792"
                           y3="0.01741"
                           yFract="0.00240386"
                           z3="1.84652"
                           zFract="0.25495532"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93868"
                           xFract="0.26768016"
                           y3="1.80981"
                           yFract="0.24988664"
                           z3="0.04528"
                           zFract="0.00625196"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18123"
                           xFract="0.99153693"
                           y3="7.2330"
                           yFract="0.99868499"
                           z3="3.55142"
                           zFract="0.49035668"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05989"
                           xFract="0.00826922"
                           y3="1.86896"
                           yFract="0.25805368"
                           z3="5.45001"
                           zFract="0.75250148"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76983"
                           xFract="0.24436647"
                           y3="0.03661"
                           yFract="0.00505487"
                           z3="5.49452"
                           zFract="0.75864712"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73807"
                           xFract="0.23998126"
                           y3="1.76888"
                           yFract="0.2442353"
                           z3="3.57334"
                           zFract="0.49338325"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02139"
                           xFract="0.00295339"
                           y3="3.65941"
                           yFract="0.50526722"
                           z3="7.19008"
                           zFract="0.99275888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1509"
                           xFract="0.98734916"
                           y3="5.40798"
                           yFract="0.74669825"
                           z3="1.81754"
                           zFract="0.25095395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74952"
                           xFract="0.2415622"
                           y3="3.61049"
                           yFract="0.49851267"
                           z3="1.83394"
                           zFract="0.25321835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73445"
                           xFract="0.23948143"
                           y3="5.49117"
                           yFract="0.75818458"
                           z3="0.0876"
                           zFract="0.01209523"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02581"
                           xFract="0.00356367"
                           y3="3.65161"
                           yFract="0.50419025"
                           z3="3.65214"
                           zFract="0.50426343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00938"
                           xFract="0.00129513"
                           y3="5.38856"
                           yFract="0.74401686"
                           z3="5.35131"
                           zFract="0.73887363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8817"
                           xFract="0.25981274"
                           y3="3.65823"
                           yFract="0.5051043"
                           z3="5.34105"
                           zFract="0.737457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74293"
                           xFract="0.24065229"
                           y3="5.37869"
                           yFract="0.74265408"
                           z3="3.65205"
                           zFract="0.504251"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65565"
                           xFract="0.50474807"
                           y3="7.23898"
                           yFract="0.99951067"
                           z3="7.23794"
                           zFract="0.99936707"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78833"
                           xFract="0.52306765"
                           y3="1.8763"
                           yFract="0.25906714"
                           z3="1.87105"
                           zFract="0.25834226"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33587"
                           xFract="0.73674178"
                           y3="7.21218"
                           yFract="0.9958103"
                           z3="1.76952"
                           zFract="0.24432366"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37923"
                           xFract="0.74272864"
                           y3="1.79735"
                           yFract="0.24816625"
                           z3="7.15862"
                           zFract="0.98841509"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6067"
                           xFract="0.49798937"
                           y3="0.04605"
                           yFract="0.00635828"
                           z3="3.65509"
                           zFract="0.50467075"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6746"
                           xFract="0.50736456"
                           y3="1.8227"
                           yFract="0.25166641"
                           z3="5.43467"
                           zFract="0.75038343"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44997"
                           xFract="0.75249595"
                           y3="7.21377"
                           yFract="0.99602984"
                           z3="5.38951"
                           zFract="0.74414803"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50927"
                           xFract="0.76068371"
                           y3="1.75747"
                           yFract="0.24265988"
                           z3="3.62567"
                           zFract="0.50060863"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71985"
                           xFract="0.51361238"
                           y3="3.59017"
                           yFract="0.49570702"
                           z3="0.08147"
                           zFract="0.01124884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64687"
                           xFract="0.50353578"
                           y3="5.43203"
                           yFract="0.75001892"
                           z3="1.81256"
                           zFract="0.25026634"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47798"
                           xFract="0.75636339"
                           y3="3.65796"
                           yFract="0.50506702"
                           z3="1.8754"
                           zFract="0.25894288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48747"
                           xFract="0.75767371"
                           y3="5.52429"
                           yFract="0.76275757"
                           z3="0.00656"
                           zFract="0.00090576"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.51695"
                           xFract="0.48559729"
                           y3="3.57947"
                           yFract="0.49422964"
                           z3="3.65327"
                           zFract="0.50441945"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57119"
                           xFract="0.49308639"
                           y3="5.36918"
                           yFract="0.741341"
                           z3="5.50254"
                           zFract="0.75975447"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44883"
                           xFract="0.75233855"
                           y3="3.61894"
                           yFract="0.49967939"
                           z3="5.38625"
                           zFract="0.74369792"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3826"
                           xFract="0.74319395"
                           y3="5.46512"
                           yFract="0.75458777"
                           z3="3.59109"
                           zFract="0.49583405"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s6s8s11;s9s13;s6s8s9s13s14;s11s13s14s15;;s3s4s8s11;s5s10;s1;s3s7s8s18;s7s8s15s20s21;s5s17;s2s18s21s22;s4s11s18;s11s12s16s19s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s29;s20s22s24s29s30;s5s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.288">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19493"
                           xFract="0.99342853"
                           y3="0.00601"
                           yFract="0.00082982"
                           z3="7.16899"
                           zFract="0.98984691"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16443"
                           xFract="0.98921729"
                           y3="1.6871"
                           yFract="0.23294365"
                           z3="1.77467"
                           zFract="0.24503474"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86289"
                           xFract="0.25721558"
                           y3="0.02352"
                           yFract="0.00324749"
                           z3="1.85575"
                           zFract="0.25622973"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93555"
                           xFract="0.26724799"
                           y3="1.80716"
                           yFract="0.24952075"
                           z3="0.04296"
                           zFract="0.00593163"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17415"
                           xFract="0.99055937"
                           y3="7.23048"
                           yFract="0.99833704"
                           z3="3.55648"
                           zFract="0.49105533"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05524"
                           xFract="0.00762718"
                           y3="1.86202"
                           yFract="0.25709545"
                           z3="5.45232"
                           zFract="0.75282043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76661"
                           xFract="0.24392187"
                           y3="0.03399"
                           yFract="0.00469312"
                           z3="5.48673"
                           zFract="0.75757153"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73787"
                           xFract="0.23995364"
                           y3="1.77164"
                           yFract="0.24461638"
                           z3="3.58128"
                           zFract="0.49447955"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0256"
                           xFract="0.00353468"
                           y3="3.6537"
                           yFract="0.50447883"
                           z3="7.19009"
                           zFract="0.99276026"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15245"
                           xFract="0.98756318"
                           y3="5.4020"
                           yFract="0.74587257"
                           z3="1.81425"
                           zFract="0.25049969"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7574"
                           xFract="0.24265021"
                           y3="3.60295"
                           yFract="0.4974716"
                           z3="1.82545"
                           zFract="0.25204611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73285"
                           xFract="0.23926051"
                           y3="5.48301"
                           yFract="0.7570579"
                           z3="0.08819"
                           zFract="0.01217669"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01862"
                           xFract="0.00257093"
                           y3="3.65491"
                           yFract="0.50464589"
                           z3="3.64789"
                           zFract="0.50367662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00234"
                           xFract="0.00032309"
                           y3="5.38909"
                           yFract="0.74409004"
                           z3="5.35752"
                           zFract="0.73973107"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87662"
                           xFract="0.25911133"
                           y3="3.65255"
                           yFract="0.50432004"
                           z3="5.35312"
                           zFract="0.73912354"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74313"
                           xFract="0.24067991"
                           y3="5.38775"
                           yFract="0.74390503"
                           z3="3.63897"
                           zFract="0.502445"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65516"
                           xFract="0.50468041"
                           y3="7.23781"
                           yFract="0.99934912"
                           z3="7.23471"
                           zFract="0.99892109"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77884"
                           xFract="0.52175733"
                           y3="1.87526"
                           yFract="0.25892355"
                           z3="1.87596"
                           zFract="0.2590202"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3530"
                           xFract="0.73910697"
                           y3="7.22487"
                           yFract="0.99756245"
                           z3="1.76551"
                           zFract="0.24376999"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38911"
                           xFract="0.74409281"
                           y3="1.79771"
                           yFract="0.24821595"
                           z3="7.16331"
                           zFract="0.98906265"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60623"
                           xFract="0.49792448"
                           y3="0.04612"
                           yFract="0.00636795"
                           z3="3.65749"
                           zFract="0.50500212"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67333"
                           xFract="0.50718921"
                           y3="1.83582"
                           yFract="0.25347793"
                           z3="5.43628"
                           zFract="0.75060573"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44296"
                           xFract="0.75152806"
                           y3="7.21529"
                           yFract="0.99623971"
                           z3="5.39414"
                           zFract="0.74478731"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51077"
                           xFract="0.76089082"
                           y3="1.75884"
                           yFract="0.24284904"
                           z3="3.62864"
                           zFract="0.50101871"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72089"
                           xFract="0.51375598"
                           y3="3.59147"
                           yFract="0.49588652"
                           z3="0.07308"
                           zFract="0.0100904"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64312"
                           xFract="0.50301801"
                           y3="5.43929"
                           yFract="0.75102133"
                           z3="1.81102"
                           zFract="0.25005371"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4842"
                           xFract="0.75722221"
                           y3="3.64855"
                           yFract="0.50376775"
                           z3="1.88077"
                           zFract="0.25968433"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48985"
                           xFract="0.75800232"
                           y3="5.5225"
                           yFract="0.76251042"
                           z3="0.00604"
                           zFract="0.00083396"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52535"
                           xFract="0.4867571"
                           y3="3.58926"
                           yFract="0.49558137"
                           z3="3.6503"
                           zFract="0.50400938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57624"
                           xFract="0.49378366"
                           y3="5.36222"
                           yFract="0.74038001"
                           z3="5.49729"
                           zFract="0.75902959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44493"
                           xFract="0.75180006"
                           y3="3.61796"
                           yFract="0.49954408"
                           z3="5.37723"
                           zFract="0.74245249"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38572"
                           xFract="0.74362474"
                           y3="5.46953"
                           yFract="0.75519667"
                           z3="3.59394"
                           zFract="0.49622756"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s6s8s11;s9s13;s6s8s9s13s14;s11s13s14s15;;s3s4s8s11;s5s10;s1;s3s7s8s18;s7s8s15s20s21;s5s17;s2s18s21s22;s4s11s18;s11s12s16s19s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s29;s20s22s24s29s30;s5s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.289">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1884"
                           xFract="0.99252691"
                           y3="0.00318"
                           yFract="0.00043907"
                           z3="7.17451"
                           zFract="0.99060907"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16852"
                           xFract="0.98978202"
                           y3="1.68671"
                           yFract="0.2328898"
                           z3="1.77048"
                           zFract="0.24445621"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86316"
                           xFract="0.25725286"
                           y3="0.02926"
                           yFract="0.00404003"
                           z3="1.86439"
                           zFract="0.25742269"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93187"
                           xFract="0.26673988"
                           y3="1.80479"
                           yFract="0.24919351"
                           z3="0.0407"
                           zFract="0.00561959"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16793"
                           xFract="0.98970055"
                           y3="7.22773"
                           yFract="0.99795734"
                           z3="3.56187"
                           zFract="0.49179954"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05055"
                           xFract="0.00697961"
                           y3="1.85506"
                           yFract="0.25613446"
                           z3="5.45454"
                           zFract="0.75312695"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76387"
                           xFract="0.24354355"
                           y3="0.03114"
                           yFract="0.00429961"
                           z3="5.47869"
                           zFract="0.75646142"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73796"
                           xFract="0.23996607"
                           y3="1.77447"
                           yFract="0.24500713"
                           z3="3.58921"
                           zFract="0.49557447"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02955"
                           xFract="0.00408007"
                           y3="3.64776"
                           yFract="0.50365867"
                           z3="7.19044"
                           zFract="0.99280858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15475"
                           xFract="0.98788074"
                           y3="5.39668"
                           yFract="0.74513802"
                           z3="1.81107"
                           zFract="0.25006061"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76526"
                           xFract="0.24373547"
                           y3="3.59556"
                           yFract="0.49645124"
                           z3="1.81692"
                           zFract="0.25086834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73181"
                           xFract="0.23911692"
                           y3="5.47478"
                           yFract="0.75592155"
                           z3="0.08834"
                           zFract="0.01219741"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01132"
                           xFract="0.00156299"
                           y3="3.65746"
                           yFract="0.50499798"
                           z3="3.64336"
                           zFract="0.50305115"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2379"
                           xFract="0.99936155"
                           y3="5.39015"
                           yFract="0.7442364"
                           z3="5.36419"
                           zFract="0.74065202"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87102"
                           xFract="0.25833812"
                           y3="3.64641"
                           yFract="0.50347227"
                           z3="5.36617"
                           zFract="0.7409254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74405"
                           xFract="0.24080693"
                           y3="5.39752"
                           yFract="0.745254"
                           z3="3.62574"
                           zFract="0.50061829"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6542"
                           xFract="0.50454786"
                           y3="7.23657"
                           yFract="0.99917791"
                           z3="7.23141"
                           zFract="0.99846545"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76858"
                           xFract="0.5203407"
                           y3="1.8739"
                           yFract="0.25873577"
                           z3="1.88051"
                           zFract="0.25964843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37005"
                           xFract="0.74146113"
                           y3="7.23736"
                           yFract="0.99928699"
                           z3="1.76197"
                           zFract="0.24328121"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39945"
                           xFract="0.74552048"
                           y3="1.79821"
                           yFract="0.24828499"
                           z3="7.16828"
                           zFract="0.98974888"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60563"
                           xFract="0.49784164"
                           y3="0.04579"
                           yFract="0.00632238"
                           z3="3.65992"
                           zFract="0.50533764"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67157"
                           xFract="0.5069462"
                           y3="1.84836"
                           yFract="0.25520937"
                           z3="5.43754"
                           zFract="0.7507797"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43599"
                           xFract="0.75056569"
                           y3="7.2168"
                           yFract="0.9964482"
                           z3="5.3987"
                           zFract="0.74541693"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51186"
                           xFract="0.76104132"
                           y3="1.76071"
                           yFract="0.24310724"
                           z3="3.63179"
                           zFract="0.50145364"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72137"
                           xFract="0.51382225"
                           y3="3.59335"
                           yFract="0.49614609"
                           z3="0.06464"
                           zFract="0.00892507"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63899"
                           xFract="0.50244777"
                           y3="5.44605"
                           yFract="0.75195471"
                           z3="1.8096"
                           zFract="0.24985765"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49012"
                           xFract="0.7580396"
                           y3="3.63909"
                           yFract="0.50246157"
                           z3="1.88564"
                           zFract="0.26035675"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49168"
                           xFract="0.758255"
                           y3="5.51968"
                           yFract="0.76212105"
                           z3="0.00508"
                           zFract="0.00070141"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5345"
                           xFract="0.48802047"
                           y3="3.59903"
                           yFract="0.49693035"
                           z3="3.64683"
                           zFract="0.50353026"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58149"
                           xFract="0.49450854"
                           y3="5.35615"
                           yFract="0.73954191"
                           z3="5.49202"
                           zFract="0.75830194"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44096"
                           xFract="0.75125191"
                           y3="3.61722"
                           yFract="0.49944191"
                           z3="5.36869"
                           zFract="0.74127335"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38855"
                           xFract="0.74401548"
                           y3="5.47348"
                           yFract="0.75574206"
                           z3="3.59715"
                           zFract="0.49667077"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s6s8s11;s5;s6s8s9s13;s11s13s15;;s3s4s8s11;s5s10;s1;s3s7s8s18;s7s8s15s20s21;s5s14s17;s2s18s21s22;s4s11s18;s11s12s16s19s25;s2s10s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s29;s14s20s22s24s29s30;s5s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.290">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18266"
                           xFract="0.99173437"
                           y3="0.00062"
                           yFract="0.00008561"
                           z3="7.18027"
                           zFract="0.99140438"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17303"
                           xFract="0.99040473"
                           y3="1.68727"
                           yFract="0.23296713"
                           z3="1.76611"
                           zFract="0.24385283"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86318"
                           xFract="0.25725562"
                           y3="0.0346"
                           yFract="0.00477734"
                           z3="1.87237"
                           zFract="0.25852451"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92768"
                           xFract="0.26616135"
                           y3="1.80265"
                           yFract="0.24889804"
                           z3="0.03848"
                           zFract="0.00531306"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16259"
                           xFract="0.98896324"
                           y3="7.22479"
                           yFract="0.99755141"
                           z3="3.56754"
                           zFract="0.49258242"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04585"
                           xFract="0.00633067"
                           y3="1.84811"
                           yFract="0.25517485"
                           z3="5.45667"
                           zFract="0.75342104"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76158"
                           xFract="0.24322736"
                           y3="0.02805"
                           yFract="0.00387296"
                           z3="5.47048"
                           zFract="0.75532784"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73834"
                           xFract="0.24001853"
                           y3="1.77741"
                           yFract="0.24541306"
                           z3="3.59711"
                           zFract="0.49666525"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03317"
                           xFract="0.0045799"
                           y3="3.6416"
                           yFract="0.50280814"
                           z3="7.1911"
                           zFract="0.99289971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15773"
                           xFract="0.9882922"
                           y3="5.39203"
                           yFract="0.74449598"
                           z3="1.80802"
                           zFract="0.24963949"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77304"
                           xFract="0.24480968"
                           y3="3.58833"
                           yFract="0.49545297"
                           z3="1.80845"
                           zFract="0.24969886"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73133"
                           xFract="0.23905064"
                           y3="5.46658"
                           yFract="0.75478935"
                           z3="0.08805"
                           zFract="0.01215736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00408"
                           xFract="0.00056334"
                           y3="3.65929"
                           yFract="0.50525066"
                           z3="3.63863"
                           zFract="0.50239806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23111"
                           xFract="0.99842403"
                           y3="5.39168"
                           yFract="0.74444765"
                           z3="5.37121"
                           zFract="0.74162129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86498"
                           xFract="0.25750415"
                           y3="3.63996"
                           yFract="0.5025817"
                           z3="5.37995"
                           zFract="0.74282805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7456"
                           xFract="0.24102095"
                           y3="5.4078"
                           yFract="0.7466734"
                           z3="3.61253"
                           zFract="0.49879434"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65282"
                           xFract="0.50435732"
                           y3="7.23528"
                           yFract="0.9989998"
                           z3="7.22806"
                           zFract="0.99800291"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75766"
                           xFract="0.51883294"
                           y3="1.87223"
                           yFract="0.25850518"
                           z3="1.88468"
                           zFract="0.2602242"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38683"
                           xFract="0.743778"
                           y3="0.00701"
                           yFract="0.00096789"
                           z3="1.7589"
                           zFract="0.24285732"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41009"
                           xFract="0.74698959"
                           y3="1.79888"
                           yFract="0.2483775"
                           z3="7.1735"
                           zFract="0.99046962"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60495"
                           xFract="0.49774775"
                           y3="0.04511"
                           yFract="0.00622849"
                           z3="3.66238"
                           zFract="0.5056773"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66934"
                           xFract="0.50663829"
                           y3="1.86024"
                           yFract="0.25684968"
                           z3="5.43846"
                           zFract="0.75090673"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42909"
                           xFract="0.74961298"
                           y3="7.21831"
                           yFract="0.99665669"
                           z3="5.40317"
                           zFract="0.74603412"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51255"
                           xFract="0.76113659"
                           y3="1.76303"
                           yFract="0.24342757"
                           z3="3.63506"
                           zFract="0.50190514"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72135"
                           xFract="0.51381949"
                           y3="3.59576"
                           yFract="0.49647885"
                           z3="0.05625"
                           zFract="0.00776663"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63461"
                           xFract="0.501843"
                           y3="5.45232"
                           yFract="0.75282043"
                           z3="1.80827"
                           zFract="0.24967401"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49564"
                           xFract="0.75880177"
                           y3="3.62964"
                           yFract="0.50115678"
                           z3="1.88995"
                           zFract="0.26095184"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4929"
                           xFract="0.75842344"
                           y3="5.51584"
                           yFract="0.76159085"
                           z3="0.00377"
                           zFract="0.00052054"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54419"
                           xFract="0.48935841"
                           y3="3.60874"
                           yFract="0.49827104"
                           z3="3.64293"
                           zFract="0.50299177"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58685"
                           xFract="0.49524862"
                           y3="5.35098"
                           yFract="0.73882807"
                           z3="5.48675"
                           zFract="0.75757429"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4370"
                           xFract="0.75070514"
                           y3="3.61672"
                           yFract="0.49937287"
                           z3="5.3607"
                           zFract="0.74017014"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39107"
                           xFract="0.74436343"
                           y3="5.47701"
                           yFract="0.75622946"
                           z3="3.6006"
                           zFract="0.49714713"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s6s8s11;s5;s6s8s9s13;s11s13s15;;s3s4s8s11;s2s18;s1;s3s7s8s18s19;s7s8s15s20s21;s5s14s17;s2s18s19s21s22;s4s11s18;s11s12s16s25;s2s10s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s29;s14s20s22s24s29s30;s5s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.291">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17778"
                           xFract="0.99106058"
                           y3="7.24083"
                           yFract="0.9997661"
                           z3="7.18618"
                           zFract="0.99222039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17798"
                           xFract="0.99108819"
                           y3="1.68879"
                           yFract="0.233177"
                           z3="1.76167"
                           zFract="0.24323979"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86296"
                           xFract="0.25722524"
                           y3="0.03955"
                           yFract="0.0054608"
                           z3="1.87963"
                           zFract="0.25952693"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92303"
                           xFract="0.26551931"
                           y3="1.80068"
                           yFract="0.24862603"
                           z3="0.03629"
                           zFract="0.00501068"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15814"
                           xFract="0.98834881"
                           y3="7.22171"
                           yFract="0.99712614"
                           z3="3.57344"
                           zFract="0.49339705"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04115"
                           xFract="0.00568172"
                           y3="1.84121"
                           yFract="0.25422215"
                           z3="5.45866"
                           zFract="0.75369581"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75973"
                           xFract="0.24297193"
                           y3="0.02472"
                           yFract="0.00341317"
                           z3="5.4622"
                           zFract="0.75418459"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73896"
                           xFract="0.24010414"
                           y3="1.7805"
                           yFract="0.24583971"
                           z3="3.60494"
                           zFract="0.49774637"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03641"
                           xFract="0.00502725"
                           y3="3.63524"
                           yFract="0.50192999"
                           z3="7.19206"
                           zFract="0.99303226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16135"
                           xFract="0.98879203"
                           y3="5.38805"
                           yFract="0.74394645"
                           z3="1.80512"
                           zFract="0.24923908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78073"
                           xFract="0.24587147"
                           y3="3.58132"
                           yFract="0.49448507"
                           z3="1.80014"
                           zFract="0.24855147"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73141"
                           xFract="0.23906169"
                           y3="5.45849"
                           yFract="0.75367234"
                           z3="0.08731"
                           zFract="0.01205519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23959"
                           xFract="0.99959489"
                           y3="3.66045"
                           yFract="0.50541082"
                           z3="3.6338"
                           zFract="0.50173116"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22458"
                           xFract="0.99752241"
                           y3="5.39361"
                           yFract="0.74471414"
                           z3="5.3785"
                           zFract="0.74262785"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85856"
                           xFract="0.25661772"
                           y3="3.63333"
                           yFract="0.50166627"
                           z3="5.39419"
                           zFract="0.74479422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74769"
                           xFract="0.24130952"
                           y3="5.41837"
                           yFract="0.74813283"
                           z3="3.59949"
                           zFract="0.49699387"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65104"
                           xFract="0.50411155"
                           y3="7.23396"
                           yFract="0.99881754"
                           z3="7.22471"
                           zFract="0.99754036"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7462"
                           xFract="0.51725062"
                           y3="1.87028"
                           yFract="0.25823594"
                           z3="1.88843"
                           zFract="0.26074197"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40315"
                           xFract="0.74603136"
                           y3="0.01872"
                           yFract="0.00258473"
                           z3="1.75631"
                           zFract="0.24249971"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42087"
                           xFract="0.74847802"
                           y3="1.79977"
                           yFract="0.24850038"
                           z3="7.1789"
                           zFract="0.99121522"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60424"
                           xFract="0.49764971"
                           y3="0.04412"
                           yFract="0.0060918"
                           z3="3.66486"
                           zFract="0.50601972"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6667"
                           xFract="0.50627378"
                           y3="1.87137"
                           yFract="0.25838644"
                           z3="5.43906"
                           zFract="0.75098957"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42227"
                           xFract="0.74867132"
                           y3="7.21985"
                           yFract="0.99686932"
                           z3="5.40755"
                           zFract="0.74663888"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51281"
                           xFract="0.76117249"
                           y3="1.76575"
                           yFract="0.24380313"
                           z3="3.63842"
                           zFract="0.50236906"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7209"
                           xFract="0.51375736"
                           y3="3.59865"
                           yFract="0.49687788"
                           z3="0.04801"
                           zFract="0.0066289"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6301"
                           xFract="0.50122029"
                           y3="5.45811"
                           yFract="0.75361987"
                           z3="1.80702"
                           zFract="0.24950142"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50068"
                           xFract="0.75949766"
                           y3="3.62027"
                           yFract="0.49986303"
                           z3="1.89365"
                           zFract="0.26146272"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49351"
                           xFract="0.75850767"
                           y3="5.51102"
                           yFract="0.76092533"
                           z3="0.00216"
                           zFract="0.00029824"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55426"
                           xFract="0.49074881"
                           y3="3.61837"
                           yFract="0.49960069"
                           z3="3.63865"
                           zFract="0.50240082"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59225"
                           xFract="0.49599421"
                           y3="5.34673"
                           yFract="0.73824125"
                           z3="5.48151"
                           zFract="0.75685079"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43313"
                           xFract="0.7501708"
                           y3="3.61644"
                           yFract="0.49933421"
                           z3="5.35332"
                           zFract="0.73915116"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39325"
                           xFract="0.74466443"
                           y3="5.48011"
                           yFract="0.75665749"
                           z3="3.60419"
                           zFract="0.49764281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s10;s1s5s13;s6s8s9;s11s15;;s3s4s8s11;s2s18;;s3s7s8s18s19;s7s8s15s20s21;s1s5s14s17;s2s13s18s19s21s22;s4s11s18;s11s12s16s25;s2s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s29;s13s14s20s22s24s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.292">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17384"
                           xFract="0.99051657"
                           y3="7.23873"
                           yFract="0.99947615"
                           z3="7.19219"
                           zFract="0.99305021"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18343"
                           xFract="0.99184069"
                           y3="1.69125"
                           yFract="0.23351666"
                           z3="1.75725"
                           zFract="0.2426295"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86249"
                           xFract="0.25716035"
                           y3="0.0441"
                           yFract="0.00608904"
                           z3="1.88612"
                           zFract="0.26042302"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91797"
                           xFract="0.26482066"
                           y3="1.79883"
                           yFract="0.2483706"
                           z3="0.03411"
                           zFract="0.00470968"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15459"
                           xFract="0.98785865"
                           y3="7.21855"
                           yFract="0.99668983"
                           z3="3.57954"
                           zFract="0.4942393"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03646"
                           xFract="0.00503416"
                           y3="1.83439"
                           yFract="0.25328049"
                           z3="5.4605"
                           zFract="0.75394987"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75831"
                           xFract="0.24277586"
                           y3="0.02115"
                           yFract="0.00292025"
                           z3="5.45392"
                           zFract="0.75304134"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7398"
                           xFract="0.24022012"
                           y3="1.78376"
                           yFract="0.24628983"
                           z3="3.6127"
                           zFract="0.49881782"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03925"
                           xFract="0.00541938"
                           y3="3.62873"
                           yFract="0.50103113"
                           z3="7.19329"
                           zFract="0.99320209"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16554"
                           xFract="0.98937056"
                           y3="5.38472"
                           yFract="0.74348666"
                           z3="1.80238"
                           zFract="0.24886076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78829"
                           xFract="0.2469153"
                           y3="3.57454"
                           yFract="0.49354893"
                           z3="1.79209"
                           zFract="0.24743998"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73204"
                           xFract="0.23914867"
                           y3="5.45062"
                           yFract="0.7525857"
                           z3="0.08614"
                           zFract="0.01189364"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23292"
                           xFract="0.99867394"
                           y3="3.6610"
                           yFract="0.50548676"
                           z3="3.62894"
                           zFract="0.50106013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21839"
                           xFract="0.99666774"
                           y3="5.39589"
                           yFract="0.74502894"
                           z3="5.38595"
                           zFract="0.74365649"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85184"
                           xFract="0.25568987"
                           y3="3.62667"
                           yFract="0.5007467"
                           z3="5.40868"
                           zFract="0.7467949"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75026"
                           xFract="0.24166437"
                           y3="5.42904"
                           yFract="0.74960608"
                           z3="3.58678"
                           zFract="0.49523895"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64889"
                           xFract="0.50381469"
                           y3="7.23265"
                           yFract="0.99863666"
                           z3="7.22139"
                           zFract="0.99708196"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73431"
                           xFract="0.51560892"
                           y3="1.86805"
                           yFract="0.25792804"
                           z3="1.89174"
                           zFract="0.261199"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41884"
                           xFract="0.74819773"
                           y3="0.02987"
                           yFract="0.00412425"
                           z3="1.75419"
                           zFract="0.242207"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43161"
                           xFract="0.74996093"
                           y3="1.8009"
                           yFract="0.24865641"
                           z3="7.18443"
                           zFract="0.99197876"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60354"
                           xFract="0.49755306"
                           y3="0.04285"
                           yFract="0.00591645"
                           z3="3.66735"
                           zFract="0.50636353"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66369"
                           xFract="0.50585818"
                           y3="1.88169"
                           yFract="0.25981136"
                           z3="5.43937"
                           zFract="0.75103237"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41553"
                           xFract="0.7477407"
                           y3="7.22143"
                           yFract="0.99708748"
                           z3="5.41184"
                           zFract="0.74723121"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51265"
                           xFract="0.76115039"
                           y3="1.76879"
                           yFract="0.24422287"
                           z3="3.64182"
                           zFract="0.50283851"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72007"
                           xFract="0.51364276"
                           y3="3.60194"
                           yFract="0.49733215"
                           z3="0.04003"
                           zFract="0.00552708"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62558"
                           xFract="0.5005962"
                           y3="5.46345"
                           yFract="0.75435718"
                           z3="1.80584"
                           zFract="0.24933849"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50517"
                           xFract="0.76011761"
                           y3="3.61107"
                           yFract="0.49859276"
                           z3="1.8967"
                           zFract="0.26188384"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49349"
                           xFract="0.75850491"
                           y3="5.50528"
                           yFract="0.76013279"
                           z3="0.00033"
                           zFract="0.00004556"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56452"
                           xFract="0.49216544"
                           y3="3.62787"
                           yFract="0.50091239"
                           z3="3.63405"
                           zFract="0.50176568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59759"
                           xFract="0.49673153"
                           y3="5.34339"
                           yFract="0.73778009"
                           z3="5.4763"
                           zFract="0.75613143"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42941"
                           xFract="0.74965716"
                           y3="3.61636"
                           yFract="0.49932316"
                           z3="5.3466"
                           zFract="0.7382233"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3951"
                           xFract="0.74491986"
                           y3="5.48281"
                           yFract="0.75703028"
                           z3="3.60782"
                           zFract="0.49814402"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s10;s1s5s13;s6s8s9;s11s15;;s3s4s8s11;s2s18;;s3s7s8s18s19;s7s8s15s20s21;s1s5s14s17;s2s13s18s19s21s22;s4s11s18;s11s12s16s25;s2s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s29;s13s14s20s22s24s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.293">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1709"
                           xFract="0.99011063"
                           y3="7.23679"
                           yFract="0.99920829"
                           z3="7.19821"
                           zFract="0.99388141"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18938"
                           xFract="0.99266223"
                           y3="1.69463"
                           yFract="0.23398335"
                           z3="1.75295"
                           zFract="0.24203579"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86176"
                           xFract="0.25705956"
                           y3="0.04827"
                           yFract="0.0066648"
                           z3="1.8918"
                           zFract="0.26120728"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91256"
                           xFract="0.26407368"
                           y3="1.79704"
                           yFract="0.24812344"
                           z3="0.03191"
                           zFract="0.00440592"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15193"
                           xFract="0.98749138"
                           y3="7.21535"
                           yFract="0.99624799"
                           z3="3.5858"
                           zFract="0.49510364"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03181"
                           xFract="0.00439212"
                           y3="1.82766"
                           yFract="0.25235125"
                           z3="5.46217"
                           zFract="0.75418045"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7573"
                           xFract="0.24263641"
                           y3="0.01735"
                           yFract="0.00239557"
                           z3="5.44574"
                           zFract="0.7519119"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74085"
                           xFract="0.2403651"
                           y3="1.78722"
                           yFract="0.24676756"
                           z3="3.62037"
                           zFract="0.49987684"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04163"
                           xFract="0.005748"
                           y3="3.6221"
                           yFract="0.50011571"
                           z3="7.19479"
                           zFract="0.9934092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17021"
                           xFract="0.99001536"
                           y3="5.38202"
                           yFract="0.74311386"
                           z3="1.79979"
                           zFract="0.24850315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79569"
                           xFract="0.24793705"
                           y3="3.56805"
                           yFract="0.49265284"
                           z3="1.78437"
                           zFract="0.24637405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73321"
                           xFract="0.23931022"
                           y3="5.44302"
                           yFract="0.75153634"
                           z3="0.08453"
                           zFract="0.01167135"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22675"
                           xFract="0.99782203"
                           y3="3.66099"
                           yFract="0.50548538"
                           z3="3.62413"
                           zFract="0.50039599"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21261"
                           xFract="0.99586967"
                           y3="5.39847"
                           yFract="0.74538517"
                           z3="5.3935"
                           zFract="0.74469895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84488"
                           xFract="0.25472888"
                           y3="3.62011"
                           yFract="0.49984094"
                           z3="5.4232"
                           zFract="0.74879973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75321"
                           xFract="0.24207169"
                           y3="5.43964"
                           yFract="0.75106965"
                           z3="3.57453"
                           zFract="0.49354755"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64641"
                           xFract="0.50347227"
                           y3="7.23136"
                           yFract="0.99845855"
                           z3="7.21815"
                           zFract="0.9966346"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7221"
                           xFract="0.51392305"
                           y3="1.86556"
                           yFract="0.25758423"
                           z3="1.89459"
                           zFract="0.26159251"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43375"
                           xFract="0.7502564"
                           y3="0.04036"
                           yFract="0.00557264"
                           z3="1.75254"
                           zFract="0.24197918"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44218"
                           xFract="0.75142036"
                           y3="1.8023"
                           yFract="0.24884971"
                           z3="7.19003"
                           zFract="0.99275197"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60288"
                           xFract="0.49746193"
                           y3="0.04134"
                           yFract="0.00570795"
                           z3="3.66982"
                           zFract="0.50670457"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66037"
                           xFract="0.50539977"
                           y3="1.89115"
                           yFract="0.26111753"
                           z3="5.43941"
                           zFract="0.7510379"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4089"
                           xFract="0.74682528"
                           y3="7.22307"
                           yFract="0.99731392"
                           z3="5.41604"
                           zFract="0.74781112"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51207"
                           xFract="0.76107031"
                           y3="1.77209"
                           yFract="0.24467851"
                           z3="3.64521"
                           zFract="0.50330658"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71892"
                           xFract="0.51348397"
                           y3="3.60558"
                           yFract="0.49783473"
                           z3="0.03239"
                           zFract="0.0044722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62113"
                           xFract="0.49998177"
                           y3="5.46835"
                           yFract="0.75503374"
                           z3="1.8047"
                           zFract="0.24918109"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50904"
                           xFract="0.76065195"
                           y3="3.60208"
                           yFract="0.49735148"
                           z3="1.89904"
                           zFract="0.26220693"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49282"
                           xFract="0.7584124"
                           y3="5.49866"
                           yFract="0.75921875"
                           z3="7.24089"
                           zFract="0.99977439"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57483"
                           xFract="0.49358898"
                           y3="3.63722"
                           yFract="0.50220338"
                           z3="3.62918"
                           zFract="0.50109327"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6028"
                           xFract="0.49745089"
                           y3="5.34094"
                           yFract="0.73744181"
                           z3="5.47115"
                           zFract="0.75542035"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42593"
                           xFract="0.74917667"
                           y3="3.61648"
                           yFract="0.49933973"
                           z3="5.34059"
                           zFract="0.73739348"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39661"
                           xFract="0.74512836"
                           y3="5.48511"
                           yFract="0.75734785"
                           z3="3.6114"
                           zFract="0.49863832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s10;s1s5s13;s6s8s9;s11s15;;s3s4s8s11;s2s18;;s3s7s8s18s19;s7s8s15s20s21;s1s5s14s17;s2s13s18s19s21s22;s4s11s18;s11s12s16s25;s2s10s13s18s24s25s26;s1s14s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s23s28s29;s13s14s20s22s24s28s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.294">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1690"
                           xFract="0.98984829"
                           y3="7.23498"
                           yFract="0.99895837"
                           z3="7.20418"
                           zFract="0.99470571"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19588"
                           xFract="0.9935597"
                           y3="1.69892"
                           yFract="0.23457568"
                           z3="1.74887"
                           zFract="0.24147245"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86077"
                           xFract="0.25692286"
                           y3="0.05208"
                           yFract="0.00719086"
                           z3="1.89662"
                           zFract="0.26187279"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90683"
                           xFract="0.26328252"
                           y3="1.79525"
                           yFract="0.24787629"
                           z3="0.0297"
                           zFract="0.00410078"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15014"
                           xFract="0.98724423"
                           y3="7.21217"
                           yFract="0.99580892"
                           z3="3.59217"
                           zFract="0.49598317"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0272"
                           xFract="0.0037556"
                           y3="1.82105"
                           yFract="0.25143859"
                           z3="5.46364"
                           zFract="0.75438342"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75666"
                           xFract="0.24254804"
                           y3="0.01331"
                           yFract="0.00183776"
                           z3="5.43771"
                           zFract="0.75080317"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74208"
                           xFract="0.24053493"
                           y3="1.7909"
                           yFract="0.24727567"
                           z3="3.62793"
                           zFract="0.50092067"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04352"
                           xFract="0.00600895"
                           y3="3.6154"
                           yFract="0.49919061"
                           z3="7.19654"
                           zFract="0.99365083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17532"
                           xFract="0.99072091"
                           y3="5.37992"
                           yFract="0.74282391"
                           z3="1.79737"
                           zFract="0.24816901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80292"
                           xFract="0.24893532"
                           y3="3.56187"
                           yFract="0.49179954"
                           z3="1.77706"
                           zFract="0.24536474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73491"
                           xFract="0.23954494"
                           y3="5.43577"
                           yFract="0.75053531"
                           z3="0.0825"
                           zFract="0.01139106"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22119"
                           xFract="0.99705434"
                           y3="3.6605"
                           yFract="0.50541772"
                           z3="3.61946"
                           zFract="0.49975119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20729"
                           xFract="0.99513512"
                           y3="5.40127"
                           yFract="0.74577178"
                           z3="5.40105"
                           zFract="0.7457414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83775"
                           xFract="0.25374441"
                           y3="3.61373"
                           yFract="0.49896003"
                           z3="5.43756"
                           zFract="0.75078246"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75647"
                           xFract="0.24252181"
                           y3="5.45001"
                           yFract="0.75250148"
                           z3="3.56283"
                           zFract="0.49193209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64364"
                           xFract="0.50308981"
                           y3="7.23012"
                           yFract="0.99828734"
                           z3="7.2150"
                           zFract="0.99619967"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70969"
                           xFract="0.51220956"
                           y3="1.86281"
                           yFract="0.25720453"
                           z3="1.89696"
                           zFract="0.26191974"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44773"
                           xFract="0.75218667"
                           y3="0.05012"
                           yFract="0.00692024"
                           z3="1.75137"
                           zFract="0.24181763"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45241"
                           xFract="0.75283285"
                           y3="1.80399"
                           yFract="0.24908305"
                           z3="7.19565"
                           zFract="0.99352795"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60231"
                           xFract="0.49738323"
                           y3="0.03963"
                           yFract="0.00547185"
                           z3="3.67227"
                           zFract="0.50704285"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65678"
                           xFract="0.50490409"
                           y3="1.8997"
                           yFract="0.26229806"
                           z3="5.43919"
                           zFract="0.75100752"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40239"
                           xFract="0.74592642"
                           y3="7.22478"
                           yFract="0.99755003"
                           z3="5.42016"
                           zFract="0.74837998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51106"
                           xFract="0.76093086"
                           y3="1.77558"
                           yFract="0.24516039"
                           z3="3.64856"
                           zFract="0.50376913"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71749"
                           xFract="0.51328653"
                           y3="3.6095"
                           yFract="0.49837598"
                           z3="0.02516"
                           zFract="0.00347393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61686"
                           xFract="0.4993922"
                           y3="5.47284"
                           yFract="0.75565369"
                           z3="1.80359"
                           zFract="0.24902783"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51224"
                           xFract="0.76109378"
                           y3="3.59337"
                           yFract="0.49614886"
                           z3="1.90064"
                           zFract="0.26242785"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49153"
                           xFract="0.75823428"
                           y3="5.49124"
                           yFract="0.75819424"
                           z3="7.23885"
                           zFract="0.99949272"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58505"
                           xFract="0.49500009"
                           y3="3.64639"
                           yFract="0.50346951"
                           z3="3.62408"
                           zFract="0.50038909"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60778"
                           xFract="0.49813849"
                           y3="5.33938"
                           yFract="0.73722641"
                           z3="5.46607"
                           zFract="0.75471894"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42273"
                           xFract="0.74873483"
                           y3="3.61677"
                           yFract="0.49937977"
                           z3="5.33532"
                           zFract="0.73666584"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39781"
                           xFract="0.74529404"
                           y3="5.48704"
                           yFract="0.75761433"
                           z3="3.61485"
                           zFract="0.49911467"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s10;s1s5s13;s6s8s9;s11s15;;s3s4s8s11;s2s18;;s3s7s8s18s19;s7s8s15s20s21;s1s5s14s17;s2s13s18s19s21s22;s4s11s18;s11s12s16s25;s2s10s13s18s24s25s26;s1s14s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s23s28s29;s13s14s20s22s24s28s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.295">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16814"
                           xFract="0.98972955"
                           y3="7.23324"
                           yFract="0.99871813"
                           z3="7.21003"
                           zFract="0.99551344"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20294"
                           xFract="0.9945345"
                           y3="1.70409"
                           yFract="0.23528952"
                           z3="1.7451"
                           zFract="0.24095191"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85951"
                           xFract="0.25674889"
                           y3="0.05555"
                           yFract="0.00766998"
                           z3="1.90057"
                           zFract="0.26241818"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90086"
                           xFract="0.26245823"
                           y3="1.7934"
                           yFract="0.24762086"
                           z3="0.02743"
                           zFract="0.00378735"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14921"
                           xFract="0.98711582"
                           y3="7.20907"
                           yFract="0.99538089"
                           z3="3.59862"
                           zFract="0.49687374"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02265"
                           xFract="0.00312736"
                           y3="1.81456"
                           yFract="0.25054249"
                           z3="5.4649"
                           zFract="0.75455739"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7564"
                           xFract="0.24251214"
                           y3="0.00905"
                           yFract="0.00124956"
                           z3="5.42989"
                           zFract="0.74972344"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74347"
                           xFract="0.24072685"
                           y3="1.79481"
                           yFract="0.24781554"
                           z3="3.63536"
                           zFract="0.50194656"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0449"
                           xFract="0.0061995"
                           y3="3.60866"
                           yFract="0.49826"
                           z3="7.19854"
                           zFract="0.99392698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1808"
                           xFract="0.99147756"
                           y3="5.3784"
                           yFract="0.74261404"
                           z3="1.79511"
                           zFract="0.24785696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80995"
                           xFract="0.24990597"
                           y3="3.55605"
                           yFract="0.49099596"
                           z3="1.77022"
                           zFract="0.24442032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73711"
                           xFract="0.2398487"
                           y3="5.42891"
                           yFract="0.74958813"
                           z3="0.08003"
                           zFract="0.01105002"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21631"
                           xFract="0.99638054"
                           y3="3.65957"
                           yFract="0.50528932"
                           z3="3.61497"
                           zFract="0.49913124"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20246"
                           xFract="0.99446823"
                           y3="5.40426"
                           yFract="0.74618462"
                           z3="5.40855"
                           zFract="0.74677695"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8305"
                           xFract="0.25274338"
                           y3="3.60763"
                           yFract="0.49811778"
                           z3="5.45163"
                           zFract="0.75272515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75999"
                           xFract="0.24300782"
                           y3="5.4600"
                           yFract="0.75388083"
                           z3="3.55178"
                           zFract="0.49040638"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64059"
                           xFract="0.50266868"
                           y3="7.22895"
                           yFract="0.99812579"
                           z3="7.21199"
                           zFract="0.99578407"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69718"
                           xFract="0.51048226"
                           y3="1.85982"
                           yFract="0.25679169"
                           z3="1.89885"
                           zFract="0.2621807"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46068"
                           xFract="0.75397472"
                           y3="0.05908"
                           yFract="0.00815738"
                           z3="1.75066"
                           zFract="0.2417196"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46219"
                           xFract="0.75418321"
                           y3="1.8060"
                           yFract="0.24936058"
                           z3="7.20124"
                           zFract="0.99429978"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60187"
                           xFract="0.49732248"
                           y3="0.03775"
                           yFract="0.00521227"
                           z3="3.67469"
                           zFract="0.50737699"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65295"
                           xFract="0.50437527"
                           y3="1.90732"
                           yFract="0.26335018"
                           z3="5.43875"
                           zFract="0.75094677"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3960"
                           xFract="0.74504413"
                           y3="7.22657"
                           yFract="0.99779718"
                           z3="5.42421"
                           zFract="0.74893918"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50963"
                           xFract="0.76073341"
                           y3="1.77919"
                           yFract="0.24565883"
                           z3="3.65182"
                           zFract="0.50421925"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71584"
                           xFract="0.51305871"
                           y3="3.61364"
                           yFract="0.4989476"
                           z3="0.01839"
                           zFract="0.00253917"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61284"
                           xFract="0.49883715"
                           y3="5.47693"
                           yFract="0.75621841"
                           z3="1.80249"
                           zFract="0.24887594"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51474"
                           xFract="0.76143897"
                           y3="3.58498"
                           yFract="0.49499042"
                           z3="1.90147"
                           zFract="0.26254245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48961"
                           xFract="0.75796918"
                           y3="5.48307"
                           yFract="0.75706618"
                           z3="7.23681"
                           zFract="0.99921105"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59505"
                           xFract="0.49638082"
                           y3="3.65533"
                           yFract="0.50470388"
                           z3="3.61879"
                           zFract="0.49965868"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61248"
                           xFract="0.49878744"
                           y3="5.33868"
                           yFract="0.73712976"
                           z3="5.46106"
                           zFract="0.75402719"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41987"
                           xFract="0.74833994"
                           y3="3.61721"
                           yFract="0.49944053"
                           z3="5.33084"
                           zFract="0.73604727"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39871"
                           xFract="0.74541831"
                           y3="5.48862"
                           yFract="0.75783249"
                           z3="3.6181"
                           zFract="0.49956341"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s10;s1s5s13;s6s8s9;s11s15;;s3s4s8s11;s2s18;;s3s7s8s18s19;s7s8s15s20s21;s1s5s14s17;s2s13s18s19s21s22;s4s11s12s18;s11s12s16s25;s2s10s13s18s24s25s26;s1s14s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s23s28s29;s13s14s20s22s24s28s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.296">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16836"
                           xFract="0.98975992"
                           y3="7.23153"
                           yFract="0.99848202"
                           z3="7.21572"
                           zFract="0.99629908"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21058"
                           xFract="0.99558938"
                           y3="1.71011"
                           yFract="0.23612072"
                           z3="1.74174"
                           zFract="0.24048798"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85797"
                           xFract="0.25653626"
                           y3="0.0587"
                           yFract="0.00810491"
                           z3="1.90362"
                           zFract="0.26283931"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89467"
                           xFract="0.26160355"
                           y3="1.79144"
                           yFract="0.24735023"
                           z3="0.0251"
                           zFract="0.00346564"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1491"
                           xFract="0.98710063"
                           y3="7.20609"
                           yFract="0.99496943"
                           z3="3.60513"
                           zFract="0.4977726"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01815"
                           xFract="0.00250603"
                           y3="1.80818"
                           yFract="0.24966158"
                           z3="5.46594"
                           zFract="0.75470099"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75647"
                           xFract="0.24252181"
                           y3="0.00456"
                           yFract="0.00062961"
                           z3="5.42235"
                           zFract="0.74868237"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7450"
                           xFract="0.2409381"
                           y3="1.79897"
                           yFract="0.24838993"
                           z3="3.64265"
                           zFract="0.50295311"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04573"
                           xFract="0.0063141"
                           y3="3.60195"
                           yFract="0.49733353"
                           z3="7.20077"
                           zFract="0.99423488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18659"
                           xFract="0.992277"
                           y3="5.37743"
                           yFract="0.74248011"
                           z3="1.79302"
                           zFract="0.24756839"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81678"
                           xFract="0.25084901"
                           y3="3.55061"
                           yFract="0.49024484"
                           z3="1.7639"
                           zFract="0.24354769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7398"
                           xFract="0.24022012"
                           y3="5.42249"
                           yFract="0.7487017"
                           z3="0.07715"
                           zFract="0.01065236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21222"
                           xFract="0.99581582"
                           y3="3.65826"
                           yFract="0.50510844"
                           z3="3.61072"
                           zFract="0.49854443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19816"
                           xFract="0.99387451"
                           y3="5.40736"
                           yFract="0.74661264"
                           z3="5.41595"
                           zFract="0.7477987"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82317"
                           xFract="0.2517313"
                           y3="3.6019"
                           yFract="0.49732662"
                           z3="5.46526"
                           zFract="0.7546071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76371"
                           xFract="0.24352146"
                           y3="5.46949"
                           yFract="0.75519115"
                           z3="3.54144"
                           zFract="0.4889787"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6373"
                           xFract="0.50221442"
                           y3="7.22787"
                           yFract="0.99797667"
                           z3="7.20913"
                           zFract="0.99538918"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68466"
                           xFract="0.50875358"
                           y3="1.85658"
                           yFract="0.25634434"
                           z3="1.90026"
                           zFract="0.26237538"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47252"
                           xFract="0.75560951"
                           y3="0.06719"
                           yFract="0.00927715"
                           z3="1.75044"
                           zFract="0.24168922"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4714"
                           xFract="0.75545487"
                           y3="1.80833"
                           yFract="0.24968229"
                           z3="7.20677"
                           zFract="0.99506332"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60156"
                           xFract="0.49727968"
                           y3="0.03574"
                           yFract="0.00493474"
                           z3="3.67705"
                           zFract="0.50770284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64893"
                           xFract="0.50382022"
                           y3="1.91398"
                           yFract="0.26426975"
                           z3="5.4381"
                           zFract="0.75085702"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38977"
                           xFract="0.74418393"
                           y3="7.22846"
                           yFract="0.99805814"
                           z3="5.42819"
                           zFract="0.74948871"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50778"
                           xFract="0.76047798"
                           y3="1.78285"
                           yFract="0.24616418"
                           z3="3.65496"
                           zFract="0.5046528"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71399"
                           xFract="0.51280327"
                           y3="3.61795"
                           yFract="0.4995427"
                           z3="0.01214"
                           zFract="0.00167621"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60912"
                           xFract="0.49832351"
                           y3="5.48066"
                           yFract="0.75673343"
                           z3="1.80138"
                           zFract="0.24872268"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51652"
                           xFract="0.76168474"
                           y3="3.57695"
                           yFract="0.49388169"
                           z3="1.90151"
                           zFract="0.26254797"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4871"
                           xFract="0.75762262"
                           y3="5.47424"
                           yFract="0.75584699"
                           z3="7.23483"
                           zFract="0.99893766"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60473"
                           xFract="0.49771737"
                           y3="3.66403"
                           yFract="0.50590512"
                           z3="3.61332"
                           zFract="0.49890342"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61683"
                           xFract="0.49938806"
                           y3="5.33881"
                           yFract="0.73714771"
                           z3="5.45613"
                           zFract="0.75334649"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41741"
                           xFract="0.74800028"
                           y3="3.6178"
                           yFract="0.49952199"
                           z3="5.32715"
                           zFract="0.73553778"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39935"
                           xFract="0.74550668"
                           y3="5.48987"
                           yFract="0.75800508"
                           z3="3.62109"
                           zFract="0.49997625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8;s11;s10;s1s5s13;s6s8s9;s11s15;;s3s4s8s11;s2s18;;s3s7s8s18s19;s7s8s15s20s21;s1s5s14s17;s2s13s18s19s21s22;s4s11s12s18;s11s12s16s25;s2s10s13s18s24s25;s1s14s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s23s28s29;s13s14s20s22s24s28s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.297">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16963"
                           xFract="0.98993528"
                           y3="7.2298"
                           yFract="0.99824315"
                           z3="7.22122"
                           zFract="0.99705848"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21881"
                           xFract="0.99672573"
                           y3="1.71694"
                           yFract="0.23706376"
                           z3="1.73885"
                           zFract="0.24008895"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85616"
                           xFract="0.25628634"
                           y3="0.06157"
                           yFract="0.00850118"
                           z3="1.90578"
                           zFract="0.26313755"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88832"
                           xFract="0.26072679"
                           y3="1.78932"
                           yFract="0.24705752"
                           z3="0.02268"
                           zFract="0.0031315"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14976"
                           xFract="0.98719176"
                           y3="7.20327"
                           yFract="0.99458007"
                           z3="3.61166"
                           zFract="0.49867422"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01372"
                           xFract="0.00189437"
                           y3="1.80194"
                           yFract="0.2488"
                           z3="5.46674"
                           zFract="0.75481144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75688"
                           xFract="0.24257842"
                           y3="7.24239"
                           yFract="0.9999815"
                           z3="5.41512"
                           zFract="0.74768409"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74668"
                           xFract="0.24117007"
                           y3="1.80339"
                           yFract="0.24900021"
                           z3="3.6498"
                           zFract="0.50394034"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0460"
                           xFract="0.00635138"
                           y3="3.59529"
                           yFract="0.49641396"
                           z3="7.20324"
                           zFract="0.99457592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19263"
                           xFract="0.99311097"
                           y3="5.37696"
                           yFract="0.74241521"
                           z3="1.79109"
                           zFract="0.24730191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82339"
                           xFract="0.25176168"
                           y3="3.54558"
                           yFract="0.48955033"
                           z3="1.75813"
                           zFract="0.24275101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74297"
                           xFract="0.24065781"
                           y3="5.41653"
                           yFract="0.74787878"
                           z3="0.07386"
                           zFract="0.0101981"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20895"
                           xFract="0.99536432"
                           y3="3.65665"
                           yFract="0.50488614"
                           z3="3.60677"
                           zFract="0.49799904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1944"
                           xFract="0.99335536"
                           y3="5.41055"
                           yFract="0.7470531"
                           z3="5.4232"
                           zFract="0.74879973"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81581"
                           xFract="0.25071508"
                           y3="3.59659"
                           yFract="0.49659345"
                           z3="5.47836"
                           zFract="0.75641586"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76758"
                           xFract="0.2440558"
                           y3="5.47838"
                           yFract="0.75641862"
                           z3="3.53188"
                           zFract="0.48765872"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6338"
                           xFract="0.50173116"
                           y3="7.2269"
                           yFract="0.99784274"
                           z3="7.20645"
                           zFract="0.99501914"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67221"
                           xFract="0.50703456"
                           y3="1.85308"
                           yFract="0.25586108"
                           z3="1.90118"
                           zFract="0.26250241"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48319"
                           xFract="0.75708275"
                           y3="0.07444"
                           yFract="0.01027818"
                           z3="1.75069"
                           zFract="0.24172374"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47994"
                           xFract="0.75663401"
                           y3="1.81099"
                           yFract="0.25004957"
                           z3="7.2122"
                           zFract="0.99581306"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60143"
                           xFract="0.49726173"
                           y3="0.03364"
                           yFract="0.00464479"
                           z3="3.67934"
                           zFract="0.50801903"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64474"
                           xFract="0.50324169"
                           y3="1.91968"
                           yFract="0.26505677"
                           z3="5.43726"
                           zFract="0.75074104"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3837"
                           xFract="0.74334583"
                           y3="7.23045"
                           yFract="0.9983329"
                           z3="5.43214"
                           zFract="0.7500341"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50553"
                           xFract="0.76016731"
                           y3="1.78652"
                           yFract="0.24667091"
                           z3="3.65795"
                           zFract="0.50506564"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71198"
                           xFract="0.51252574"
                           y3="3.62238"
                           yFract="0.50015437"
                           z3="0.00643"
                           zFract="0.00088781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60577"
                           xFract="0.49786097"
                           y3="5.48405"
                           yFract="0.75720149"
                           z3="1.80023"
                           zFract="0.2485639"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51754"
                           xFract="0.76182557"
                           y3="3.56932"
                           yFract="0.49282819"
                           z3="1.90073"
                           zFract="0.26244028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48401"
                           xFract="0.75719597"
                           y3="5.4648"
                           yFract="0.75454358"
                           z3="7.23297"
                           zFract="0.99868085"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61403"
                           xFract="0.49900145"
                           y3="3.67246"
                           yFract="0.50706908"
                           z3="3.60769"
                           zFract="0.49812607"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62077"
                           xFract="0.49993207"
                           y3="5.33973"
                           yFract="0.73727474"
                           z3="5.45128"
                           zFract="0.75267683"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41537"
                           xFract="0.74771861"
                           y3="3.61852"
                           yFract="0.4996214"
                           z3="5.32429"
                           zFract="0.73514289"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39975"
                           xFract="0.74556191"
                           y3="5.49082"
                           yFract="0.75813625"
                           z3="3.62375"
                           zFract="0.50034353"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s6;s6;s5;s4s8;s11;s10;s1s5s13;s6s8s9;s7s11;s7;s3s4s8s11;s2s18;;s3s8s18;s8s15s20s21;s1s5s14s17;s2s13s18s19s21s22;s4s11s12s18;s11s12s16s25;s2s10s13s18s24s25;s1s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s13s14s20s22s24s28s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.298">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17195"
                           xFract="0.99025561"
                           y3="7.22803"
                           yFract="0.99799876"
                           z3="7.22648"
                           zFract="0.99778475"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22762"
                           xFract="0.99794215"
                           y3="1.72453"
                           yFract="0.23811174"
                           z3="1.7365"
                           zFract="0.23976448"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85406"
                           xFract="0.25599639"
                           y3="0.06418"
                           yFract="0.00886155"
                           z3="1.90702"
                           zFract="0.26330876"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88185"
                           xFract="0.25983345"
                           y3="1.78699"
                           yFract="0.24673581"
                           z3="0.02014"
                           zFract="0.0027808"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15115"
                           xFract="0.98738368"
                           y3="7.20065"
                           yFract="0.99421831"
                           z3="3.6182"
                           zFract="0.49957722"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00935"
                           xFract="0.00129099"
                           y3="1.7958"
                           yFract="0.24795223"
                           z3="5.46728"
                           zFract="0.754886"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75761"
                           xFract="0.24267921"
                           y3="7.23748"
                           yFract="0.99930356"
                           z3="5.40823"
                           zFract="0.74673277"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74848"
                           xFract="0.2414186"
                           y3="1.80808"
                           yFract="0.24964777"
                           z3="3.6568"
                           zFract="0.50490685"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0457"
                           xFract="0.00630995"
                           y3="3.58874"
                           yFract="0.49550958"
                           z3="7.20594"
                           zFract="0.99494872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19886"
                           xFract="0.99397116"
                           y3="5.37699"
                           yFract="0.74241936"
                           z3="1.7893"
                           zFract="0.24705476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82978"
                           xFract="0.25264397"
                           y3="3.5410"
                           yFract="0.48891795"
                           z3="1.75294"
                           zFract="0.24203441"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74658"
                           xFract="0.24115626"
                           y3="5.41105"
                           yFract="0.74712214"
                           z3="0.07017"
                           zFract="0.00968861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20657"
                           xFract="0.99503571"
                           y3="3.65477"
                           yFract="0.50462656"
                           z3="3.60315"
                           zFract="0.49749921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1912"
                           xFract="0.99291352"
                           y3="5.41378"
                           yFract="0.74749908"
                           z3="5.43027"
                           zFract="0.74977591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80844"
                           xFract="0.24969748"
                           y3="3.59174"
                           yFract="0.4959238"
                           z3="5.49083"
                           zFract="0.75813763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77156"
                           xFract="0.24460533"
                           y3="5.48658"
                           yFract="0.75755082"
                           z3="3.52312"
                           zFract="0.4864492"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6301"
                           xFract="0.50122029"
                           y3="7.22604"
                           yFract="0.997724"
                           z3="7.20397"
                           zFract="0.99467672"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6599"
                           xFract="0.50533488"
                           y3="1.84933"
                           yFract="0.2553433"
                           z3="1.90164"
                           zFract="0.26256592"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49265"
                           xFract="0.75838893"
                           y3="0.08079"
                           yFract="0.01115495"
                           z3="1.75143"
                           zFract="0.24182592"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48773"
                           xFract="0.75770961"
                           y3="1.81396"
                           yFract="0.25045965"
                           z3="7.21749"
                           zFract="0.99654347"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60149"
                           xFract="0.49727001"
                           y3="0.03147"
                           yFract="0.00434517"
                           z3="3.68154"
                           zFract="0.50832279"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64041"
                           xFract="0.50264383"
                           y3="1.92442"
                           yFract="0.26571124"
                           z3="5.43624"
                           zFract="0.75060021"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3778"
                           xFract="0.74253119"
                           y3="7.23256"
                           yFract="0.99862424"
                           z3="5.43605"
                           zFract="0.75057397"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50286"
                           xFract="0.75979866"
                           y3="1.79012"
                           yFract="0.24716798"
                           z3="3.66075"
                           zFract="0.50545224"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70982"
                           xFract="0.51222751"
                           y3="3.62689"
                           yFract="0.50077708"
                           z3="0.00128"
                           zFract="0.00017673"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60283"
                           xFract="0.49745503"
                           y3="5.48712"
                           yFract="0.75762538"
                           z3="1.79904"
                           zFract="0.24839959"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51781"
                           xFract="0.76186285"
                           y3="3.56211"
                           yFract="0.49183268"
                           z3="1.89914"
                           zFract="0.26222074"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48038"
                           xFract="0.75669477"
                           y3="5.45483"
                           yFract="0.75316699"
                           z3="7.23128"
                           zFract="0.9984475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62286"
                           xFract="0.50022064"
                           y3="3.68059"
                           yFract="0.50819162"
                           z3="3.60191"
                           zFract="0.497328"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62426"
                           xFract="0.50041394"
                           y3="5.34143"
                           yFract="0.73750946"
                           z3="5.44652"
                           zFract="0.7520196"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4138"
                           xFract="0.74750184"
                           y3="3.61936"
                           yFract="0.49973738"
                           z3="5.32225"
                           zFract="0.73486122"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39996"
                           xFract="0.7455909"
                           y3="5.4915"
                           yFract="0.75823014"
                           z3="3.62603"
                           zFract="0.50065833"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s6;s6;s5;s4s8;s11;s2s10;s1s5s13;s6s8s9;s7s11;s7;s3s4s8s11;s2s18;;s3s8s18;s8s15s20s21;s1s5s14s17;s2s13s18s19s21s22;s4s11s12s18;s11s12s16s25;s2s10s13s18s24s25;s1s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s13s14s20s22s24s28s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.299">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17529"
                           xFract="0.99071677"
                           y3="7.22616"
                           yFract="0.99774057"
                           z3="7.23149"
                           zFract="0.9984765"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23701"
                           xFract="0.99923866"
                           y3="1.73284"
                           yFract="0.23925913"
                           z3="1.73476"
                           zFract="0.23952423"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85167"
                           xFract="0.25566639"
                           y3="0.06657"
                           yFract="0.00919155"
                           z3="1.90736"
                           zFract="0.2633557"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87528"
                           xFract="0.25892631"
                           y3="1.7844"
                           yFract="0.2463782"
                           z3="0.01747"
                           zFract="0.00241214"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15322"
                           xFract="0.98766949"
                           y3="7.19826"
                           yFract="0.99388832"
                           z3="3.62471"
                           zFract="0.50047608"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00503"
                           xFract="0.00069451"
                           y3="1.78977"
                           yFract="0.24711965"
                           z3="5.46757"
                           zFract="0.75492605"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75864"
                           xFract="0.24282143"
                           y3="7.23237"
                           yFract="0.998598"
                           z3="5.40171"
                           zFract="0.74583253"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7504"
                           xFract="0.2416837"
                           y3="1.81303"
                           yFract="0.25033124"
                           z3="3.66365"
                           zFract="0.50585266"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0448"
                           xFract="0.00618569"
                           y3="3.58233"
                           yFract="0.49462453"
                           z3="7.20887"
                           zFract="0.99535328"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20524"
                           xFract="0.99485207"
                           y3="5.37745"
                           yFract="0.74248287"
                           z3="1.78764"
                           zFract="0.24682555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83594"
                           xFract="0.2534945"
                           y3="3.5369"
                           yFract="0.48835185"
                           z3="1.74835"
                           zFract="0.24140065"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75063"
                           xFract="0.24171546"
                           y3="5.40606"
                           yFract="0.74643315"
                           z3="0.06608"
                           zFract="0.00912389"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2051"
                           xFract="0.99483274"
                           y3="3.65267"
                           yFract="0.50433661"
                           z3="3.59988"
                           zFract="0.49704771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18856"
                           xFract="0.99254901"
                           y3="5.41701"
                           yFract="0.74794505"
                           z3="5.43714"
                           zFract="0.75072447"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8011"
                           xFract="0.24868402"
                           y3="3.58742"
                           yFract="0.49532732"
                           z3="5.50259"
                           zFract="0.75976138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77563"
                           xFract="0.24516729"
                           y3="5.49401"
                           yFract="0.75857671"
                           z3="3.51522"
                           zFract="0.48535842"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62623"
                           xFract="0.50068595"
                           y3="7.22531"
                           yFract="0.9976232"
                           z3="7.2017"
                           zFract="0.99436329"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6478"
                           xFract="0.50366419"
                           y3="1.84532"
                           yFract="0.25478963"
                           z3="1.90162"
                           zFract="0.26256316"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50091"
                           xFract="0.75952941"
                           y3="0.08626"
                           yFract="0.01191021"
                           z3="1.75265"
                           zFract="0.24199437"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49469"
                           xFract="0.7586706"
                           y3="1.81724"
                           yFract="0.25091253"
                           z3="7.22263"
                           zFract="0.99725317"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60175"
                           xFract="0.49730591"
                           y3="0.02928"
                           yFract="0.00404279"
                           z3="3.68362"
                           zFract="0.50860998"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63596"
                           xFract="0.5020294"
                           y3="1.92823"
                           yFract="0.2662373"
                           z3="5.43505"
                           zFract="0.7504359"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37211"
                           xFract="0.74174556"
                           y3="7.2348"
                           yFract="0.99893352"
                           z3="5.43997"
                           zFract="0.75111522"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4998"
                           xFract="0.75937615"
                           y3="1.79362"
                           yFract="0.24765123"
                           z3="3.66335"
                           zFract="0.50581123"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70754"
                           xFract="0.5119127"
                           y3="3.63141"
                           yFract="0.50140117"
                           z3="7.23922"
                           zFract="0.99954381"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60035"
                           xFract="0.49711261"
                           y3="5.48991"
                           yFract="0.75801061"
                           z3="1.79776"
                           zFract="0.24822286"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51732"
                           xFract="0.7617952"
                           y3="3.55534"
                           yFract="0.49089792"
                           z3="1.89672"
                           zFract="0.2618866"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47624"
                           xFract="0.75612314"
                           y3="5.4444"
                           yFract="0.75172688"
                           z3="7.2298"
                           zFract="0.99824315"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63118"
                           xFract="0.50136941"
                           y3="3.68841"
                           yFract="0.50927135"
                           z3="3.5960"
                           zFract="0.49651199"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62725"
                           xFract="0.50082678"
                           y3="5.34387"
                           yFract="0.73784636"
                           z3="5.44185"
                           zFract="0.7513748"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41272"
                           xFract="0.74735272"
                           y3="3.62031"
                           yFract="0.49986855"
                           z3="5.32106"
                           zFract="0.73469691"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40002"
                           xFract="0.74559919"
                           y3="5.49193"
                           yFract="0.75828951"
                           z3="3.62791"
                           zFract="0.50091791"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s6;s6;s5;s4s8;s11;s2s10;s1s5s13;s6s8s9;s7s11;s7;s3s4s8s11;s2s18;;s3s8s18;s8s15s20s21;s1s5s14s17;s2s13s18s19s21s22;s15s20s22;s11s12s16;s2s10s13s18s24;s1s14s17s23s25;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s28s29;s13s14s20s22s24s25s28s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.300">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17963"
                           xFract="0.99131601"
                           y3="7.22417"
                           yFract="0.9974658"
                           z3="7.23623"
                           zFract="0.99913097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00443"
                           xFract="0.00061167"
                           y3="1.74183"
                           yFract="0.24050041"
                           z3="1.7337"
                           zFract="0.23937787"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84897"
                           xFract="0.2552936"
                           y3="0.06874"
                           yFract="0.00949117"
                           z3="1.90679"
                           zFract="0.263277"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86865"
                           xFract="0.25801088"
                           y3="1.78153"
                           yFract="0.24598193"
                           z3="0.01463"
                           zFract="0.00202001"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15594"
                           xFract="0.98804505"
                           y3="7.19613"
                           yFract="0.99359422"
                           z3="3.63118"
                           zFract="0.50136941"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00077"
                           xFract="0.00010632"
                           y3="1.78384"
                           yFract="0.24630088"
                           z3="5.46758"
                           zFract="0.75492743"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75996"
                           xFract="0.24300368"
                           y3="7.22706"
                           yFract="0.99786483"
                           z3="5.3956"
                           zFract="0.7449889"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75244"
                           xFract="0.24196537"
                           y3="1.81827"
                           yFract="0.25105474"
                           z3="3.67035"
                           zFract="0.50677775"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04332"
                           xFract="0.00598134"
                           y3="3.57614"
                           yFract="0.49376985"
                           z3="7.21204"
                           zFract="0.99579097"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21174"
                           xFract="0.99574955"
                           y3="5.37834"
                           yFract="0.74260575"
                           z3="1.78611"
                           zFract="0.2466143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84186"
                           xFract="0.25431189"
                           y3="3.53332"
                           yFract="0.48785755"
                           z3="1.74439"
                           zFract="0.24085388"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7551"
                           xFract="0.24233265"
                           y3="5.40157"
                           yFract="0.7458132"
                           z3="0.06159"
                           zFract="0.00850394"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20454"
                           xFract="0.99475542"
                           y3="3.65039"
                           yFract="0.5040218"
                           z3="3.59698"
                           zFract="0.4966473"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18649"
                           xFract="0.99226319"
                           y3="5.42021"
                           yFract="0.74838689"
                           z3="5.44379"
                           zFract="0.75164266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7938"
                           xFract="0.24767609"
                           y3="3.58364"
                           yFract="0.4948054"
                           z3="5.51359"
                           zFract="0.76128018"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77975"
                           xFract="0.24573615"
                           y3="5.50061"
                           yFract="0.75948799"
                           z3="3.5082"
                           zFract="0.48438914"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6222"
                           xFract="0.50012951"
                           y3="7.22472"
                           yFract="0.99754174"
                           z3="7.19967"
                           zFract="0.994083"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63598"
                           xFract="0.50203216"
                           y3="1.84105"
                           yFract="0.25420006"
                           z3="1.90113"
                           zFract="0.26249551"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50795"
                           xFract="0.76050145"
                           y3="0.09085"
                           yFract="0.01254397"
                           z3="1.75437"
                           zFract="0.24223185"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50077"
                           xFract="0.75951008"
                           y3="1.8208"
                           yFract="0.25140407"
                           z3="7.2276"
                           zFract="0.99793939"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60223"
                           xFract="0.49737219"
                           y3="0.02709"
                           yFract="0.00374041"
                           z3="3.68557"
                           zFract="0.50887922"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63143"
                           xFract="0.50140393"
                           y3="1.9311"
                           yFract="0.26663357"
                           z3="5.43372"
                           zFract="0.75025226"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36663"
                           xFract="0.74098891"
                           y3="7.23717"
                           yFract="0.99926075"
                           z3="5.44391"
                           zFract="0.75165923"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49634"
                           xFract="0.75889842"
                           y3="1.79697"
                           yFract="0.24811378"
                           z3="3.66572"
                           zFract="0.50613847"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70513"
                           xFract="0.51157994"
                           y3="3.63592"
                           yFract="0.50202388"
                           z3="7.23522"
                           zFract="0.99899151"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59836"
                           xFract="0.49683784"
                           y3="5.49245"
                           yFract="0.75836131"
                           z3="1.7964"
                           zFract="0.24803508"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51608"
                           xFract="0.76162399"
                           y3="3.54903"
                           yFract="0.49002668"
                           z3="1.89348"
                           zFract="0.26143924"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47164"
                           xFract="0.755488"
                           y3="5.43357"
                           yFract="0.75023155"
                           z3="7.22859"
                           zFract="0.99807609"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63895"
                           xFract="0.50244224"
                           y3="3.69589"
                           yFract="0.51030414"
                           z3="3.58997"
                           zFract="0.49567941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62972"
                           xFract="0.50116782"
                           y3="5.34701"
                           yFract="0.73827991"
                           z3="5.43725"
                           zFract="0.75073966"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41215"
                           xFract="0.74727402"
                           y3="3.62135"
                           yFract="0.50001215"
                           z3="5.32072"
                           zFract="0.73464996"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39999"
                           xFract="0.74559504"
                           y3="5.49214"
                           yFract="0.75831851"
                           z3="3.62935"
                           zFract="0.50111674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3s6;s6;s5;s2s4s8;s11;s10;s1s5s13;s6s8s9;s7s11;s7;s3s4s8s11;s18;;s3s8s18;s8s15s20s21;s1s5s14s17;s13s18s19s21s22;s15s20s22;s11s12s16;s10s13s18s24;s1s14s17s23s25;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s28s29;s13s14s20s22s24s25s28s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.301">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18492"
                           xFract="0.99204642"
                           y3="7.22204"
                           yFract="0.9971717"
                           z3="7.2407"
                           zFract="0.99974815"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01489"
                           xFract="0.00205591"
                           y3="1.75144"
                           yFract="0.2418273"
                           z3="1.73335"
                           zFract="0.23932955"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84597"
                           xFract="0.25487938"
                           y3="0.07072"
                           yFract="0.00976455"
                           z3="1.90532"
                           zFract="0.26307403"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86198"
                           xFract="0.25708993"
                           y3="1.77833"
                           yFract="0.24554009"
                           z3="0.0116"
                           zFract="0.00160165"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15925"
                           xFract="0.98850207"
                           y3="7.1943"
                           yFract="0.99334155"
                           z3="3.6376"
                           zFract="0.50225584"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23908"
                           xFract="0.99952448"
                           y3="1.77797"
                           yFract="0.24549038"
                           z3="5.46732"
                           zFract="0.75489153"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76158"
                           xFract="0.24322736"
                           y3="7.22156"
                           yFract="0.99710543"
                           z3="5.38992"
                           zFract="0.74420464"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7546"
                           xFract="0.24226361"
                           y3="1.82377"
                           yFract="0.25181415"
                           z3="3.67691"
                           zFract="0.50768351"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04123"
                           xFract="0.00569277"
                           y3="3.57019"
                           yFract="0.49294831"
                           z3="7.21544"
                           zFract="0.99626042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21831"
                           xFract="0.99665669"
                           y3="5.3796"
                           yFract="0.74277973"
                           z3="1.78469"
                           zFract="0.24641824"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84755"
                           xFract="0.25509753"
                           y3="3.5303"
                           yFract="0.48744057"
                           z3="1.74106"
                           zFract="0.24039409"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75998"
                           xFract="0.24300644"
                           y3="5.39758"
                           yFract="0.74526229"
                           z3="0.05672"
                           zFract="0.00783152"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20491"
                           xFract="0.99480651"
                           y3="3.64799"
                           yFract="0.50369043"
                           z3="3.59447"
                           zFract="0.49630074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18497"
                           xFract="0.99205332"
                           y3="5.42336"
                           yFract="0.74882182"
                           z3="5.4502"
                           zFract="0.75252771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78655"
                           xFract="0.24667505"
                           y3="3.58043"
                           yFract="0.49436219"
                           z3="5.52377"
                           zFract="0.76268577"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7839"
                           xFract="0.24630916"
                           y3="5.50633"
                           yFract="0.76027777"
                           z3="3.50208"
                           zFract="0.48354413"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61802"
                           xFract="0.49955237"
                           y3="7.22429"
                           yFract="0.99748237"
                           z3="7.19788"
                           zFract="0.99383585"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62447"
                           xFract="0.50044294"
                           y3="1.8365"
                           yFract="0.25357182"
                           z3="1.90019"
                           zFract="0.26236572"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51379"
                           xFract="0.7613078"
                           y3="0.09458"
                           yFract="0.01305898"
                           z3="1.75657"
                           zFract="0.24253561"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50591"
                           xFract="0.76021978"
                           y3="1.82461"
                           yFract="0.25193013"
                           z3="7.23239"
                           zFract="0.99860076"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60294"
                           xFract="0.49747022"
                           y3="0.02493"
                           yFract="0.00344217"
                           z3="3.68735"
                           zFract="0.509125"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62682"
                           xFract="0.50076741"
                           y3="1.93307"
                           yFract="0.26690557"
                           z3="5.43225"
                           zFract="0.75004929"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36138"
                           xFract="0.74026403"
                           y3="7.23968"
                           yFract="0.99960732"
                           z3="5.44791"
                           zFract="0.75221152"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49248"
                           xFract="0.75836545"
                           y3="1.80014"
                           yFract="0.24855147"
                           z3="3.66784"
                           zFract="0.50643118"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70259"
                           xFract="0.51122923"
                           y3="3.64037"
                           yFract="0.50263831"
                           z3="7.23179"
                           zFract="0.99851792"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59689"
                           xFract="0.49663487"
                           y3="5.49475"
                           yFract="0.75867888"
                           z3="1.79491"
                           zFract="0.24782935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51408"
                           xFract="0.76134784"
                           y3="3.54321"
                           yFract="0.48922309"
                           z3="1.88941"
                           zFract="0.26087729"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46662"
                           xFract="0.75479488"
                           y3="5.42241"
                           yFract="0.74869065"
                           z3="7.22767"
                           zFract="0.99794906"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64614"
                           xFract="0.50343499"
                           y3="3.70302"
                           yFract="0.51128861"
                           z3="3.58383"
                           zFract="0.49483164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63163"
                           xFract="0.50143155"
                           y3="5.35082"
                           yFract="0.73880597"
                           z3="5.43273"
                           zFract="0.75011557"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41209"
                           xFract="0.74726573"
                           y3="3.62246"
                           yFract="0.50016541"
                           z3="5.32123"
                           zFract="0.73472038"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39991"
                           xFract="0.745584"
                           y3="5.49214"
                           yFract="0.75831851"
                           z3="3.63031"
                           zFract="0.50124929"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3;;s5;s2s4s8;s11;s6s10;s1s5s13;s8s9;s7s11;s7;s3s4s8s11;s18;s6;s3s8s18;s8s15s20s21;s1s5s14s17;s6s13s18s19s21s22;s15s20s22;s11s12s16;s10s13s18s24;s1s14s17s23s25;s8s11s16s18s22s24s26s27;s7s15s16s17s23s25s28s29;s6s13s14s20s22s24s25s28s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.302">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19112"
                           xFract="0.99290247"
                           y3="7.21975"
                           yFract="0.99685552"
                           z3="0.00239"
                           zFract="0.00033"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02583"
                           xFract="0.00356644"
                           y3="1.76161"
                           yFract="0.2432315"
                           z3="1.73378"
                           zFract="0.23938892"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84264"
                           xFract="0.25441959"
                           y3="0.07251"
                           yFract="0.0100117"
                           z3="1.90297"
                           zFract="0.26274956"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8553"
                           xFract="0.2561676"
                           y3="1.77477"
                           yFract="0.24504855"
                           z3="0.00835"
                           zFract="0.00115291"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16311"
                           xFract="0.98903504"
                           y3="7.19278"
                           yFract="0.99313168"
                           z3="3.64393"
                           zFract="0.50312985"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2349"
                           xFract="0.99894733"
                           y3="1.77217"
                           yFract="0.24468956"
                           z3="5.46678"
                           zFract="0.75481697"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7635"
                           xFract="0.24349246"
                           y3="7.21589"
                           yFract="0.99632255"
                           z3="5.38467"
                           zFract="0.74347976"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75688"
                           xFract="0.24257842"
                           y3="1.82955"
                           yFract="0.25261221"
                           z3="3.68332"
                           zFract="0.50856856"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03854"
                           xFract="0.00532135"
                           y3="3.56455"
                           yFract="0.49216958"
                           z3="7.21908"
                           zFract="0.99676301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22492"
                           xFract="0.99756936"
                           y3="5.38121"
                           yFract="0.74300203"
                           z3="1.78339"
                           zFract="0.24623874"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85301"
                           xFract="0.25585141"
                           y3="3.52789"
                           yFract="0.48710781"
                           z3="1.73837"
                           zFract="0.24002268"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76525"
                           xFract="0.24373409"
                           y3="5.39408"
                           yFract="0.74477903"
                           z3="0.05146"
                           zFract="0.00710526"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20621"
                           xFract="0.994986"
                           y3="3.64549"
                           yFract="0.50334524"
                           z3="3.59234"
                           zFract="0.49600664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1840"
                           xFract="0.99191939"
                           y3="5.42643"
                           yFract="0.7492457"
                           z3="5.45638"
                           zFract="0.753381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77937"
                           xFract="0.24568369"
                           y3="3.57782"
                           yFract="0.49400181"
                           z3="5.5331"
                           zFract="0.763974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78807"
                           xFract="0.24688493"
                           y3="5.5111"
                           yFract="0.76093638"
                           z3="3.49686"
                           zFract="0.48282339"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61371"
                           xFract="0.49895727"
                           y3="7.22403"
                           yFract="0.99744647"
                           z3="7.19636"
                           zFract="0.99362598"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61333"
                           xFract="0.4989048"
                           y3="1.83166"
                           yFract="0.25290355"
                           z3="1.89879"
                           zFract="0.26217241"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51847"
                           xFract="0.76195398"
                           y3="0.09747"
                           yFract="0.01345802"
                           z3="1.75926"
                           zFract="0.24290703"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51007"
                           xFract="0.76079417"
                           y3="1.82863"
                           yFract="0.25248518"
                           z3="7.2370"
                           zFract="0.99923728"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60389"
                           xFract="0.49760139"
                           y3="0.02282"
                           yFract="0.00315084"
                           z3="3.68894"
                           zFract="0.50934453"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62215"
                           xFract="0.50012261"
                           y3="1.93417"
                           yFract="0.26705745"
                           z3="5.43067"
                           zFract="0.74983114"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35639"
                           xFract="0.73957504"
                           y3="7.24234"
                           yFract="0.99997459"
                           z3="5.45197"
                           zFract="0.7527721"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48822"
                           xFract="0.75777726"
                           y3="1.8031"
                           yFract="0.24896017"
                           z3="3.66968"
                           zFract="0.50668524"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69992"
                           xFract="0.51086058"
                           y3="3.64471"
                           yFract="0.50323755"
                           z3="7.22892"
                           zFract="0.99812165"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59596"
                           xFract="0.49650647"
                           y3="5.49685"
                           yFract="0.75896883"
                           z3="1.79329"
                           zFract="0.24760567"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51135"
                           xFract="0.7609709"
                           y3="3.53789"
                           yFract="0.48848854"
                           z3="1.88455"
                           zFract="0.26020625"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4612"
                           xFract="0.75404652"
                           y3="5.41098"
                           yFract="0.74711247"
                           z3="7.22708"
                           zFract="0.99786759"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65272"
                           xFract="0.50434351"
                           y3="3.70976"
                           yFract="0.51221922"
                           z3="3.57757"
                           zFract="0.4939673"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63296"
                           xFract="0.50161518"
                           y3="5.35528"
                           yFract="0.73942178"
                           z3="5.42829"
                           zFract="0.74950252"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41257"
                           xFract="0.74733201"
                           y3="3.62365"
                           yFract="0.50032972"
                           z3="5.32258"
                           zFract="0.73490678"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39985"
                           xFract="0.74557571"
                           y3="5.49197"
                           yFract="0.75829504"
                           z3="3.63079"
                           zFract="0.50131556"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3;;s1s5;s2s4s8;s11;s6s10;s5s13;s8s9;s7s11;s7;s3s4s8s11;s18;s6;s3s8s18;s8s15s20s21;s5s14s17;s6s13s18s19s21s22;s15s20s22;s11s12s16;s10s13s18s24;s14s17s23s25;s8s11s16s18s22s24s26s27;s7s15s16s17s23s25s28s29;s6s13s14s20s22s24s25s28s29s30;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.303">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19819"
                           xFract="0.99387865"
                           y3="7.21728"
                           yFract="0.99651447"
                           z3="0.00635"
                           zFract="0.00087677"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03719"
                           xFract="0.00513495"
                           y3="1.7723"
                           yFract="0.24470751"
                           z3="1.73504"
                           zFract="0.23956289"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83899"
                           xFract="0.25391562"
                           y3="0.07412"
                           yFract="0.010234"
                           z3="1.89975"
                           zFract="0.26230496"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84863"
                           xFract="0.25524665"
                           y3="1.77082"
                           yFract="0.24450316"
                           z3="0.00485"
                           zFract="0.00066966"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16749"
                           xFract="0.9896398"
                           y3="7.1916"
                           yFract="0.99296875"
                           z3="3.65017"
                           zFract="0.50399143"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23077"
                           xFract="0.99837709"
                           y3="1.76643"
                           yFract="0.24389702"
                           z3="5.46596"
                           zFract="0.75470375"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76571"
                           xFract="0.2437976"
                           y3="7.21003"
                           yFract="0.99551344"
                           z3="5.37989"
                           zFract="0.74281977"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75928"
                           xFract="0.24290979"
                           y3="1.83559"
                           yFract="0.25344617"
                           z3="3.68959"
                           zFract="0.50943428"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03526"
                           xFract="0.00486847"
                           y3="3.55926"
                           yFract="0.49143917"
                           z3="7.22295"
                           zFract="0.99729735"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23155"
                           xFract="0.99848478"
                           y3="5.38314"
                           yFract="0.74326851"
                           z3="1.78217"
                           zFract="0.24607029"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85826"
                           xFract="0.2565763"
                           y3="3.52612"
                           yFract="0.48686342"
                           z3="1.73632"
                           zFract="0.23973963"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7709"
                           xFract="0.24451421"
                           y3="5.39109"
                           yFract="0.74436619"
                           z3="0.04582"
                           zFract="0.00632652"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20841"
                           xFract="0.99528976"
                           y3="3.64292"
                           yFract="0.50299039"
                           z3="3.5906"
                           zFract="0.49576639"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18356"
                           xFract="0.99185864"
                           y3="5.4294"
                           yFract="0.74965578"
                           z3="5.46232"
                           zFract="0.75420116"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77227"
                           xFract="0.24470337"
                           y3="3.57582"
                           yFract="0.49372567"
                           z3="5.54151"
                           zFract="0.76513519"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79225"
                           xFract="0.24746207"
                           y3="5.51489"
                           yFract="0.76145968"
                           z3="3.49256"
                           zFract="0.48222968"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60928"
                           xFract="0.4983456"
                           y3="7.22394"
                           yFract="0.99743404"
                           z3="7.19511"
                           zFract="0.99345339"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6026"
                           xFract="0.49742327"
                           y3="1.82651"
                           yFract="0.25219247"
                           z3="1.89693"
                           zFract="0.2619156"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52202"
                           xFract="0.76244414"
                           y3="0.09956"
                           yFract="0.01374659"
                           z3="1.76242"
                           zFract="0.24334334"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51321"
                           xFract="0.76122772"
                           y3="1.83281"
                           yFract="0.25306233"
                           z3="7.24143"
                           zFract="0.99984895"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60509"
                           xFract="0.49776708"
                           y3="0.0208"
                           yFract="0.00287193"
                           z3="3.6903"
                           zFract="0.50953231"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61744"
                           xFract="0.49947228"
                           y3="1.93441"
                           yFract="0.26709059"
                           z3="5.42898"
                           zFract="0.74959779"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35168"
                           xFract="0.73892472"
                           y3="0.00261"
                           yFract="0.00036037"
                           z3="5.45614"
                           zFract="0.75334787"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48355"
                           xFract="0.75713246"
                           y3="1.80583"
                           yFract="0.24933711"
                           z3="3.67123"
                           zFract="0.50689925"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6971"
                           xFract="0.51047121"
                           y3="3.6489"
                           yFract="0.50381607"
                           z3="7.22659"
                           zFract="0.99779994"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59561"
                           xFract="0.49645814"
                           y3="5.49878"
                           yFract="0.75923532"
                           z3="1.79152"
                           zFract="0.24736128"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5079"
                           xFract="0.76049455"
                           y3="3.53309"
                           yFract="0.48782579"
                           z3="1.87891"
                           zFract="0.25942751"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45545"
                           xFract="0.7532526"
                           y3="5.39934"
                           yFract="0.7455053"
                           z3="7.22684"
                           zFract="0.99783446"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65867"
                           xFract="0.50516505"
                           y3="3.71611"
                           yFract="0.51309599"
                           z3="3.57122"
                           zFract="0.49309053"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63369"
                           xFract="0.50171598"
                           y3="5.36034"
                           yFract="0.74012043"
                           z3="5.4239"
                           zFract="0.74889638"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41358"
                           xFract="0.74747146"
                           y3="3.6249"
                           yFract="0.50050231"
                           z3="5.32476"
                           zFract="0.73520778"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39986"
                           xFract="0.74557709"
                           y3="5.49163"
                           yFract="0.75824809"
                           z3="3.63076"
                           zFract="0.50131142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3;;s1s5;s2s4s8;s11;s6s10;s5s13;s8s9;s7s11;s7;s3s4s8s11;s18;s6;s3s8s18;s8s15s20s21;s6s20s21s22;s6s13s18s19s21s22s23;s15s20s22;s11s12s16;s10s13s18s24;s14s17s25;s8s11s16s18s22s24s26s27;s7s15s16s17s25s28s29;s6s13s14s20s22s24s25s28s29s30;s5s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.304">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20609"
                           xFract="0.99496943"
                           y3="7.21463"
                           yFract="0.99614858"
                           z3="0.01007"
                           zFract="0.0013904"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04894"
                           xFract="0.00675731"
                           y3="1.78344"
                           yFract="0.24624565"
                           z3="1.73717"
                           zFract="0.23985699"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83498"
                           xFract="0.25336195"
                           y3="0.07553"
                           yFract="0.01042868"
                           z3="1.89569"
                           zFract="0.26174439"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84198"
                           xFract="0.25432846"
                           y3="1.76649"
                           yFract="0.2439053"
                           z3="0.00107"
                           zFract="0.00014774"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17234"
                           xFract="0.99030946"
                           y3="7.19077"
                           yFract="0.99285415"
                           z3="3.65629"
                           zFract="0.50483644"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22667"
                           xFract="0.99781098"
                           y3="1.76072"
                           yFract="0.24310862"
                           z3="5.46485"
                           zFract="0.75455049"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76822"
                           xFract="0.24414417"
                           y3="7.20402"
                           yFract="0.99468362"
                           z3="5.37559"
                           zFract="0.74222605"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76183"
                           xFract="0.24326188"
                           y3="1.84189"
                           yFract="0.25431604"
                           z3="3.69571"
                           zFract="0.51027929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03139"
                           xFract="0.00433412"
                           y3="3.55439"
                           yFract="0.49076675"
                           z3="7.22705"
                           zFract="0.99786345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23818"
                           xFract="0.99940021"
                           y3="5.38537"
                           yFract="0.74357641"
                           z3="1.78105"
                           zFract="0.24591565"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86329"
                           xFract="0.25727081"
                           y3="3.52506"
                           yFract="0.48671706"
                           z3="1.7349"
                           zFract="0.23954356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77693"
                           xFract="0.24534679"
                           y3="5.38859"
                           yFract="0.74402101"
                           z3="0.03982"
                           zFract="0.00549808"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21149"
                           xFract="0.99571503"
                           y3="3.64033"
                           yFract="0.50263278"
                           z3="3.58925"
                           zFract="0.49557999"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18365"
                           xFract="0.99187107"
                           y3="5.43225"
                           yFract="0.75004929"
                           z3="5.46801"
                           zFract="0.7549868"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76525"
                           xFract="0.24373409"
                           y3="3.57445"
                           yFract="0.49353651"
                           z3="5.54899"
                           zFract="0.76616798"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79643"
                           xFract="0.24803922"
                           y3="5.51766"
                           yFract="0.76184214"
                           z3="3.4892"
                           zFract="0.48176575"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60474"
                           xFract="0.49771875"
                           y3="7.22404"
                           yFract="0.99744785"
                           z3="7.19415"
                           zFract="0.99332084"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59232"
                           xFract="0.49600388"
                           y3="1.82103"
                           yFract="0.25143583"
                           z3="1.89461"
                           zFract="0.26159527"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52449"
                           xFract="0.76278518"
                           y3="0.10087"
                           yFract="0.01392747"
                           z3="1.76607"
                           zFract="0.24384731"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5153"
                           xFract="0.76151629"
                           y3="1.83711"
                           yFract="0.25365605"
                           z3="0.00314"
                           zFract="0.00043355"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60653"
                           xFract="0.4979659"
                           y3="0.0189"
                           yFract="0.00260959"
                           z3="3.69139"
                           zFract="0.50968281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61269"
                           xFract="0.49881643"
                           y3="1.93383"
                           yFract="0.26701051"
                           z3="5.4272"
                           zFract="0.74935202"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34729"
                           xFract="0.73831858"
                           y3="0.00555"
                           yFract="0.00076631"
                           z3="5.46043"
                           zFract="0.7539402"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47848"
                           xFract="0.75643243"
                           y3="1.80832"
                           yFract="0.24968091"
                           z3="3.67246"
                           zFract="0.50706908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69411"
                           xFract="0.51005837"
                           y3="3.65288"
                           yFract="0.50436561"
                           z3="7.22479"
                           zFract="0.99755141"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59583"
                           xFract="0.49648852"
                           y3="5.50055"
                           yFract="0.75947971"
                           z3="1.78958"
                           zFract="0.24709342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50373"
                           xFract="0.75991878"
                           y3="3.52882"
                           yFract="0.48723622"
                           z3="1.87251"
                           zFract="0.25854384"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44939"
                           xFract="0.75241587"
                           y3="5.38755"
                           yFract="0.74387741"
                           z3="7.2270"
                           zFract="0.99785655"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66397"
                           xFract="0.50589684"
                           y3="3.72202"
                           yFract="0.513912"
                           z3="3.56479"
                           zFract="0.49220272"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6338"
                           xFract="0.50173116"
                           y3="5.36598"
                           yFract="0.74089917"
                           z3="5.41958"
                           zFract="0.7482999"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41511"
                           xFract="0.74768271"
                           y3="3.62619"
                           yFract="0.50068043"
                           z3="5.32777"
                           zFract="0.73562338"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4000"
                           xFract="0.74559642"
                           y3="5.49115"
                           yFract="0.75818182"
                           z3="3.63022"
                           zFract="0.50123686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3;;s1s5;s2s4s8;s11;s6s10;s5s13;s8s9;s7s11;s7;s3s4s8s11;s18;s19;s3s8s18;s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s15s22;s11s12s16;s10s13s18s20s24;s14s17s25;s8s11s16s18s22s24s26s27;s7s15s16s17s25s28s29;s6s13s14s22s24s25s28s29s30;s5s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.305">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21474"
                           xFract="0.99616377"
                           y3="7.21179"
                           yFract="0.99575645"
                           z3="0.01358"
                           zFract="0.00187504"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06099"
                           xFract="0.0084211"
                           y3="1.79498"
                           yFract="0.24783901"
                           z3="1.74023"
                           zFract="0.24027949"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83062"
                           xFract="0.25275995"
                           y3="0.07674"
                           yFract="0.01059575"
                           z3="1.8908"
                           zFract="0.26106921"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83538"
                           xFract="0.25341718"
                           y3="1.76175"
                           yFract="0.24325083"
                           z3="7.2395"
                           zFract="0.99958247"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17763"
                           xFract="0.99103986"
                           y3="7.19031"
                           yFract="0.99279063"
                           z3="3.66228"
                           zFract="0.5056635"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22258"
                           xFract="0.99724626"
                           y3="1.75505"
                           yFract="0.24232574"
                           z3="5.46346"
                           zFract="0.75435856"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77102"
                           xFract="0.24453077"
                           y3="7.19786"
                           yFract="0.99383309"
                           z3="5.37178"
                           zFract="0.74169999"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76453"
                           xFract="0.24363468"
                           y3="1.84844"
                           yFract="0.25522042"
                           z3="3.70169"
                           zFract="0.51110497"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02694"
                           xFract="0.0037197"
                           y3="3.54998"
                           yFract="0.49015785"
                           z3="7.23137"
                           zFract="0.99845993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00226"
                           xFract="0.00031205"
                           y3="5.38787"
                           yFract="0.74392159"
                           z3="1.78001"
                           zFract="0.24577205"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86812"
                           xFract="0.2579377"
                           y3="3.52475"
                           yFract="0.48667426"
                           z3="1.7341"
                           zFract="0.2394331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78332"
                           xFract="0.24622908"
                           y3="5.38658"
                           yFract="0.74374348"
                           z3="0.03345"
                           zFract="0.00461856"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21543"
                           xFract="0.99625904"
                           y3="3.63774"
                           yFract="0.50227517"
                           z3="3.58827"
                           zFract="0.49544468"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18425"
                           xFract="0.99195391"
                           y3="5.43496"
                           yFract="0.75042347"
                           z3="5.47345"
                           zFract="0.75573792"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75832"
                           xFract="0.24277724"
                           y3="3.57372"
                           yFract="0.49343571"
                           z3="5.55549"
                           zFract="0.76706546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80061"
                           xFract="0.24861637"
                           y3="5.51936"
                           yFract="0.76207687"
                           z3="3.48677"
                           zFract="0.48143023"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6001"
                           xFract="0.49707809"
                           y3="7.22434"
                           yFract="0.99748927"
                           z3="7.19351"
                           zFract="0.99323247"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58253"
                           xFract="0.49465214"
                           y3="1.81522"
                           yFract="0.25063362"
                           z3="1.89184"
                           zFract="0.2612128"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52593"
                           xFract="0.76298401"
                           y3="0.10145"
                           yFract="0.01400755"
                           z3="1.77017"
                           zFract="0.24441341"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51632"
                           xFract="0.76165712"
                           y3="1.84145"
                           yFract="0.25425528"
                           z3="0.00721"
                           zFract="0.00099551"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60823"
                           xFract="0.49820063"
                           y3="0.01712"
                           yFract="0.00236382"
                           z3="3.69216"
                           zFract="0.50978913"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60792"
                           xFract="0.49815782"
                           y3="1.93247"
                           yFract="0.26682273"
                           z3="5.42536"
                           zFract="0.74909797"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34323"
                           xFract="0.737758"
                           y3="0.00862"
                           yFract="0.00119019"
                           z3="5.46488"
                           zFract="0.75455463"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4730"
                           xFract="0.75567578"
                           y3="1.81056"
                           yFract="0.2499902"
                           z3="3.67335"
                           zFract="0.50719197"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69091"
                           xFract="0.50961654"
                           y3="3.6566"
                           yFract="0.50487924"
                           z3="7.22349"
                           zFract="0.99737191"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59666"
                           xFract="0.49660312"
                           y3="5.50221"
                           yFract="0.75970891"
                           z3="1.78745"
                           zFract="0.24679932"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49886"
                           xFract="0.75924636"
                           y3="3.52511"
                           yFract="0.48672397"
                           z3="1.86539"
                           zFract="0.25756076"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44306"
                           xFract="0.75154187"
                           y3="5.37568"
                           yFract="0.74223848"
                           z3="7.22755"
                           zFract="0.99793249"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66863"
                           xFract="0.50654026"
                           y3="3.72746"
                           yFract="0.51466312"
                           z3="3.5583"
                           zFract="0.49130662"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63329"
                           xFract="0.50166075"
                           y3="5.37215"
                           yFract="0.74175108"
                           z3="5.4153"
                           zFract="0.74770895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41715"
                           xFract="0.74796438"
                           y3="3.62752"
                           yFract="0.50086406"
                           z3="5.33159"
                           zFract="0.73615082"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40034"
                           xFract="0.74564337"
                           y3="5.49054"
                           yFract="0.75809759"
                           z3="3.62914"
                           zFract="0.50108774"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3;s4;;s2s8s10;s10s11;s6;s5s13;s4s8s9;s7s10s11;s7;s3s8s11;s18;s19;s3s8s18;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s11s12s16;s13s18s20s24;s14s17s25;s8s11s16s18s22s24s26s27;s7s15s16s17s25s28s29;s6s13s14s22s24s25s28s29s30;s5s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.306">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2241"
                           xFract="0.99745614"
                           y3="7.20879"
                           yFract="0.99534223"
                           z3="0.0169"
                           zFract="0.00233344"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07328"
                           xFract="0.01011802"
                           y3="1.80685"
                           yFract="0.24947794"
                           z3="1.74427"
                           zFract="0.24083731"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8259"
                           xFract="0.25210824"
                           y3="0.0777"
                           yFract="0.0107283"
                           z3="1.88512"
                           zFract="0.26028495"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82884"
                           xFract="0.25251418"
                           y3="1.75662"
                           yFract="0.24254252"
                           z3="7.23507"
                           zFract="0.9989708"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18332"
                           xFract="0.9918255"
                           y3="7.19025"
                           yFract="0.99278235"
                           z3="3.6681"
                           zFract="0.50646708"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21851"
                           xFract="0.99668431"
                           y3="1.74942"
                           yFract="0.24154839"
                           z3="5.46179"
                           zFract="0.75412798"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77414"
                           xFract="0.24496156"
                           y3="7.19157"
                           yFract="0.99296461"
                           z3="5.36847"
                           zFract="0.74124297"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76739"
                           xFract="0.24402957"
                           y3="1.85522"
                           yFract="0.25615656"
                           z3="3.70751"
                           zFract="0.51190856"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02195"
                           xFract="0.00303071"
                           y3="3.5461"
                           yFract="0.48962213"
                           z3="7.23591"
                           zFract="0.99908678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00882"
                           xFract="0.00121781"
                           y3="5.39062"
                           yFract="0.7443013"
                           z3="1.77904"
                           zFract="0.24563812"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87276"
                           xFract="0.25857836"
                           y3="3.52526"
                           yFract="0.48674468"
                           z3="1.73391"
                           zFract="0.23940687"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79006"
                           xFract="0.24715969"
                           y3="5.38507"
                           yFract="0.74353499"
                           z3="0.02673"
                           zFract="0.0036907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2202"
                           xFract="0.99691765"
                           y3="3.63518"
                           yFract="0.50192171"
                           z3="3.58766"
                           zFract="0.49536046"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18533"
                           xFract="0.99210303"
                           y3="5.43751"
                           yFract="0.75077556"
                           z3="5.47865"
                           zFract="0.7564559"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75148"
                           xFract="0.24183282"
                           y3="3.57364"
                           yFract="0.49342467"
                           z3="5.56099"
                           zFract="0.76782486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80477"
                           xFract="0.24919075"
                           y3="5.51996"
                           yFract="0.76215971"
                           z3="3.48529"
                           zFract="0.48122588"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59538"
                           xFract="0.49642638"
                           y3="7.22485"
                           yFract="0.99755969"
                           z3="7.19319"
                           zFract="0.99318829"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57326"
                           xFract="0.4933722"
                           y3="1.80905"
                           yFract="0.24978171"
                           z3="1.8886"
                           zFract="0.26076545"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5264"
                           xFract="0.7630489"
                           y3="0.10131"
                           yFract="0.01398822"
                           z3="1.77473"
                           zFract="0.24504303"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51622"
                           xFract="0.76164332"
                           y3="1.84576"
                           yFract="0.25485038"
                           z3="0.01109"
                           zFract="0.00153123"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61018"
                           xFract="0.49846987"
                           y3="0.01552"
                           yFract="0.0021429"
                           z3="3.69257"
                           zFract="0.50984574"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60315"
                           xFract="0.49749921"
                           y3="1.93034"
                           yFract="0.26652863"
                           z3="5.42346"
                           zFract="0.74883563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33954"
                           xFract="0.73724851"
                           y3="0.01183"
                           yFract="0.00163341"
                           z3="5.46951"
                           zFract="0.75519391"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46712"
                           xFract="0.75486391"
                           y3="1.81253"
                           yFract="0.2502622"
                           z3="3.67387"
                           zFract="0.50726377"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68747"
                           xFract="0.50914156"
                           y3="3.6600"
                           yFract="0.50534869"
                           z3="7.22265"
                           zFract="0.99725593"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5981"
                           xFract="0.49680194"
                           y3="5.50376"
                           yFract="0.75992292"
                           z3="1.78513"
                           zFract="0.24647899"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4933"
                           xFract="0.75847867"
                           y3="3.52198"
                           yFract="0.4862918"
                           z3="1.85759"
                           zFract="0.25648379"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43652"
                           xFract="0.75063887"
                           y3="5.3638"
                           yFract="0.74059817"
                           z3="7.22853"
                           zFract="0.9980678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67263"
                           xFract="0.50709256"
                           y3="3.73241"
                           yFract="0.51534658"
                           z3="3.55178"
                           zFract="0.49040638"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63216"
                           xFract="0.50150472"
                           y3="5.37881"
                           yFract="0.74267065"
                           z3="5.41107"
                           zFract="0.7471249"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41969"
                           xFract="0.74831509"
                           y3="3.62887"
                           yFract="0.50105046"
                           z3="5.3362"
                           zFract="0.73678734"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40094"
                           xFract="0.74572621"
                           y3="5.48981"
                           yFract="0.7579968"
                           z3="3.62753"
                           zFract="0.50086544"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3;s4;;s2s8s10;s10s11;s6;s5s13;s4s8s9;s7s10s11;s7;s3s8s11;s18;s19;s3s8s18;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s11s12s16;s13s18s20s24;s14s17s25;s8s11s16s18s22s24s26s27;s7s15s16s17s25s28s29;s6s13s14s22s24s25s28s29s30;s5s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.307">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2341"
                           xFract="0.99883687"
                           y3="7.20562"
                           yFract="0.99490454"
                           z3="0.02005"
                           zFract="0.00276837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08573"
                           xFract="0.01183703"
                           y3="1.8190"
                           yFract="0.25115554"
                           z3="1.74933"
                           zFract="0.24153596"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82081"
                           xFract="0.25140545"
                           y3="0.07839"
                           yFract="0.01082357"
                           z3="1.87868"
                           zFract="0.25939576"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82236"
                           xFract="0.25161946"
                           y3="1.75111"
                           yFract="0.24178173"
                           z3="7.23026"
                           zFract="0.99830667"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1894"
                           xFract="0.99266499"
                           y3="7.19059"
                           yFract="0.9928293"
                           z3="3.67373"
                           zFract="0.50724444"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21443"
                           xFract="0.99612097"
                           y3="1.74381"
                           yFract="0.2407738"
                           z3="5.45985"
                           zFract="0.75386012"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77757"
                           xFract="0.24543515"
                           y3="7.18516"
                           yFract="0.99207956"
                           z3="5.36567"
                           zFract="0.74085636"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77046"
                           xFract="0.24445345"
                           y3="1.86221"
                           yFract="0.25712169"
                           z3="3.71316"
                           zFract="0.51268867"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01644"
                           xFract="0.00226993"
                           y3="3.5428"
                           yFract="0.48916648"
                           z3="7.24066"
                           zFract="0.99974263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01532"
                           xFract="0.00211528"
                           y3="5.39359"
                           yFract="0.74471137"
                           z3="1.77815"
                           zFract="0.24551524"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87721"
                           xFract="0.25919279"
                           y3="3.52663"
                           yFract="0.48693384"
                           z3="1.73432"
                           zFract="0.23946348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79715"
                           xFract="0.24813863"
                           y3="5.38404"
                           yFract="0.74339277"
                           z3="0.01969"
                           zFract="0.00271867"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22575"
                           xFract="0.99768396"
                           y3="3.63269"
                           yFract="0.5015779"
                           z3="3.58742"
                           zFract="0.49532732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18686"
                           xFract="0.99231428"
                           y3="5.43989"
                           yFract="0.75110417"
                           z3="5.48359"
                           zFract="0.75713798"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74473"
                           xFract="0.24090082"
                           y3="3.57422"
                           yFract="0.49350475"
                           z3="5.56546"
                           zFract="0.76844205"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80893"
                           xFract="0.24976514"
                           y3="5.51943"
                           yFract="0.76208653"
                           z3="3.48475"
                           zFract="0.48115132"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59059"
                           xFract="0.49576501"
                           y3="7.22558"
                           yFract="0.99766048"
                           z3="7.19322"
                           zFract="0.99319243"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56455"
                           xFract="0.49216958"
                           y3="1.8025"
                           yFract="0.24887733"
                           z3="1.8849"
                           zFract="0.26025457"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52594"
                           xFract="0.76298539"
                           y3="0.10049"
                           yFract="0.013875"
                           z3="1.77973"
                           zFract="0.24573339"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5150"
                           xFract="0.76147487"
                           y3="1.84997"
                           yFract="0.25543167"
                           z3="0.01481"
                           zFract="0.00204487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61238"
                           xFract="0.49877363"
                           y3="0.01409"
                           yFract="0.00194545"
                           z3="3.69257"
                           zFract="0.50984574"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59838"
                           xFract="0.4968406"
                           y3="1.9275"
                           yFract="0.2661365"
                           z3="5.42153"
                           zFract="0.74856915"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33626"
                           xFract="0.73679563"
                           y3="0.01515"
                           yFract="0.00209181"
                           z3="5.47434"
                           zFract="0.7558608"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46083"
                           xFract="0.75399543"
                           y3="1.81426"
                           yFract="0.25050107"
                           z3="3.67401"
                           zFract="0.5072831"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68375"
                           xFract="0.50862793"
                           y3="3.66302"
                           yFract="0.50576567"
                           z3="7.22226"
                           zFract="0.99720208"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60015"
                           xFract="0.49708499"
                           y3="5.50525"
                           yFract="0.76012865"
                           z3="1.7826"
                           zFract="0.24612966"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48709"
                           xFract="0.75762124"
                           y3="3.51945"
                           yFract="0.48594247"
                           z3="1.84917"
                           zFract="0.25532121"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42981"
                           xFract="0.74971239"
                           y3="5.3520"
                           yFract="0.7389689"
                           z3="7.22995"
                           zFract="0.99826386"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67596"
                           xFract="0.50755234"
                           y3="3.73684"
                           yFract="0.51595825"
                           z3="3.54525"
                           zFract="0.48950476"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63039"
                           xFract="0.50126033"
                           y3="5.38591"
                           yFract="0.74365097"
                           z3="5.40687"
                           zFract="0.74654499"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42272"
                           xFract="0.74873345"
                           y3="3.63023"
                           yFract="0.50123824"
                           z3="5.34158"
                           zFract="0.73753018"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40186"
                           xFract="0.74585324"
                           y3="5.48897"
                           yFract="0.75788082"
                           z3="3.62539"
                           zFract="0.50056997"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3;s4;;s2s8s10;s10s11;s6;s5s13;s4s8s9;s7s10s11;s7;s3s8s11;s18;s19;s3s8s18;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s11s12s16;s13s18s20s24;s14s17s25;s8s11s16s18s22s24s26s27;s7s15s16s17s25s28s29;s6s13s14s22s24s25s28s29s30;s5s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.308">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00215"
                           xFract="0.00029686"
                           y3="7.20231"
                           yFract="0.99444752"
                           z3="0.02307"
                           zFract="0.00318535"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09823"
                           xFract="0.01356295"
                           y3="1.83133"
                           yFract="0.25285798"
                           z3="1.75546"
                           zFract="0.24238235"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81535"
                           xFract="0.25065157"
                           y3="0.07876"
                           yFract="0.01087466"
                           z3="1.87152"
                           zFract="0.25840715"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81597"
                           xFract="0.25073717"
                           y3="1.74524"
                           yFract="0.24097124"
                           z3="7.22504"
                           zFract="0.99758592"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19582"
                           xFract="0.99355142"
                           y3="7.19134"
                           yFract="0.99293285"
                           z3="3.67914"
                           zFract="0.50799141"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21035"
                           xFract="0.99555763"
                           y3="1.73823"
                           yFract="0.24000335"
                           z3="5.45764"
                           zFract="0.75355498"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78132"
                           xFract="0.24595293"
                           y3="7.17868"
                           yFract="0.99118484"
                           z3="5.36341"
                           zFract="0.74054432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77374"
                           xFract="0.24490633"
                           y3="1.8694"
                           yFract="0.25811444"
                           z3="3.71864"
                           zFract="0.51344531"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01044"
                           xFract="0.00144149"
                           y3="3.54016"
                           yFract="0.48880197"
                           z3="0.00305"
                           zFract="0.00042112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02174"
                           xFract="0.00300172"
                           y3="5.39676"
                           yFract="0.74514907"
                           z3="1.77734"
                           zFract="0.2454034"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88149"
                           xFract="0.25978374"
                           y3="3.52893"
                           yFract="0.48725141"
                           z3="1.73531"
                           zFract="0.23960017"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80455"
                           xFract="0.24916038"
                           y3="5.3835"
                           yFract="0.74331821"
                           z3="0.01233"
                           zFract="0.00170245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23203"
                           xFract="0.99855106"
                           y3="3.6303"
                           yFract="0.50124791"
                           z3="3.58753"
                           zFract="0.49534251"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18883"
                           xFract="0.99258629"
                           y3="5.44207"
                           yFract="0.75140517"
                           z3="5.48828"
                           zFract="0.75778555"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73807"
                           xFract="0.23998126"
                           y3="3.57545"
                           yFract="0.49367458"
                           z3="5.56887"
                           zFract="0.76891288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81308"
                           xFract="0.25033814"
                           y3="5.51772"
                           yFract="0.76185043"
                           z3="3.48516"
                           zFract="0.48120793"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58577"
                           xFract="0.4950995"
                           y3="7.22655"
                           yFract="0.99779442"
                           z3="7.1936"
                           zFract="0.9932449"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55643"
                           xFract="0.49104842"
                           y3="1.79559"
                           yFract="0.24792324"
                           z3="1.88071"
                           zFract="0.25967605"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52461"
                           xFract="0.76280175"
                           y3="0.09901"
                           yFract="0.01367065"
                           z3="1.78513"
                           zFract="0.24647899"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51264"
                           xFract="0.76114901"
                           y3="1.85398"
                           yFract="0.25598534"
                           z3="0.01836"
                           zFract="0.00253503"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61482"
                           xFract="0.49911053"
                           y3="0.01288"
                           yFract="0.00177839"
                           z3="3.6921"
                           zFract="0.50978084"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59365"
                           xFract="0.49618752"
                           y3="1.92396"
                           yFract="0.26564772"
                           z3="5.41959"
                           zFract="0.74830128"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33341"
                           xFract="0.73640212"
                           y3="0.01856"
                           yFract="0.00256264"
                           z3="5.4794"
                           zFract="0.75655945"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45412"
                           xFract="0.75306896"
                           y3="1.81574"
                           yFract="0.25070542"
                           z3="3.67375"
                           zFract="0.5072472"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67968"
                           xFract="0.50806597"
                           y3="3.66559"
                           yFract="0.50612052"
                           z3="7.22226"
                           zFract="0.99720208"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60283"
                           xFract="0.49745503"
                           y3="5.5067"
                           yFract="0.76032886"
                           z3="1.77986"
                           zFract="0.24575134"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48023"
                           xFract="0.75667405"
                           y3="3.51754"
                           yFract="0.48567875"
                           z3="1.84017"
                           zFract="0.25407855"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42298"
                           xFract="0.74876935"
                           y3="5.34037"
                           yFract="0.73736311"
                           z3="7.23181"
                           zFract="0.99852068"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67864"
                           xFract="0.50792238"
                           y3="3.7407"
                           yFract="0.51649121"
                           z3="3.53876"
                           zFract="0.48860867"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62802"
                           xFract="0.5009331"
                           y3="5.39341"
                           yFract="0.74468652"
                           z3="5.40269"
                           zFract="0.74596784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42622"
                           xFract="0.74921671"
                           y3="3.6316"
                           yFract="0.5014274"
                           z3="5.34769"
                           zFract="0.7383738"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40318"
                           xFract="0.7460355"
                           y3="5.48802"
                           yFract="0.75774965"
                           z3="3.62271"
                           zFract="0.50019993"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3;s2;s1s9;s2s8s9s10;s1s9s10s11;s6;s5s13;s4s8;s7s10s11;s7;s3s8s11;s18;s19;s3s8s18;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s11s12s16;s13s18s20s24;s14s17s25;s8s11s16s18s22s24s26s27;s7s15s16s17s25s28s29;s6s13s14s22s24s25s28s29s30;s5s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.309">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0132"
                           xFract="0.00182257"
                           y3="7.19888"
                           yFract="0.99397392"
                           z3="0.02598"
                           zFract="0.00358715"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11069"
                           xFract="0.01528335"
                           y3="1.84378"
                           yFract="0.254577"
                           z3="1.7627"
                           zFract="0.243382"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80952"
                           xFract="0.2498466"
                           y3="0.07873"
                           yFract="0.01087052"
                           z3="1.8637"
                           zFract="0.25732742"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80966"
                           xFract="0.24986593"
                           y3="1.73907"
                           yFract="0.24011933"
                           z3="7.21938"
                           zFract="0.99680443"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20257"
                           xFract="0.99448341"
                           y3="7.19251"
                           yFract="0.9930944"
                           z3="3.68428"
                           zFract="0.50870111"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20626"
                           xFract="0.99499291"
                           y3="1.7327"
                           yFract="0.2392398"
                           z3="5.45519"
                           zFract="0.7532167"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78539"
                           xFract="0.24651489"
                           y3="7.17214"
                           yFract="0.99028184"
                           z3="5.36168"
                           zFract="0.74030545"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77727"
                           xFract="0.24539373"
                           y3="1.87675"
                           yFract="0.25912928"
                           z3="3.72391"
                           zFract="0.51417296"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00401"
                           xFract="0.00055367"
                           y3="3.53821"
                           yFract="0.48853273"
                           z3="0.00814"
                           zFract="0.00112392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02806"
                           xFract="0.00387434"
                           y3="5.4001"
                           yFract="0.74561023"
                           z3="1.77661"
                           zFract="0.2453026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8856"
                           xFract="0.26035123"
                           y3="3.53221"
                           yFract="0.48770429"
                           z3="1.73686"
                           zFract="0.23981419"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81227"
                           xFract="0.2502263"
                           y3="5.38344"
                           yFract="0.74330993"
                           z3="0.00469"
                           zFract="0.00064756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23899"
                           xFract="0.99951205"
                           y3="3.62807"
                           yFract="0.50094"
                           z3="3.58801"
                           zFract="0.49540878"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19121"
                           xFract="0.9929149"
                           y3="5.44405"
                           yFract="0.75167856"
                           z3="5.49271"
                           zFract="0.75839721"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73151"
                           xFract="0.23907549"
                           y3="3.57736"
                           yFract="0.4939383"
                           z3="5.57119"
                           zFract="0.76923321"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81721"
                           xFract="0.25090838"
                           y3="5.51484"
                           yFract="0.76145278"
                           z3="3.48651"
                           zFract="0.48139433"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58094"
                           xFract="0.4944326"
                           y3="7.22776"
                           yFract="0.99796148"
                           z3="7.19437"
                           zFract="0.99335121"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54893"
                           xFract="0.49001287"
                           y3="1.7883"
                           yFract="0.24691668"
                           z3="1.87603"
                           zFract="0.25902986"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52247"
                           xFract="0.76250628"
                           y3="0.09691"
                           yFract="0.01338069"
                           z3="1.79092"
                           zFract="0.24727843"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50911"
                           xFract="0.76066161"
                           y3="1.85769"
                           yFract="0.2564976"
                           z3="0.02175"
                           zFract="0.0030031"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6175"
                           xFract="0.49948057"
                           y3="0.0119"
                           yFract="0.00164307"
                           z3="3.69112"
                           zFract="0.50964553"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58896"
                           xFract="0.49553995"
                           y3="1.91976"
                           yFract="0.26506781"
                           z3="5.41769"
                           zFract="0.74803894"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33105"
                           xFract="0.73607626"
                           y3="0.02206"
                           yFract="0.0030459"
                           z3="5.4847"
                           zFract="0.75729124"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44701"
                           xFract="0.75208726"
                           y3="1.8170"
                           yFract="0.25087939"
                           z3="3.67306"
                           zFract="0.50715193"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67521"
                           xFract="0.50744878"
                           y3="3.66764"
                           yFract="0.50640357"
                           z3="7.22261"
                           zFract="0.99725041"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60613"
                           xFract="0.49791067"
                           y3="5.50814"
                           yFract="0.76052768"
                           z3="1.77693"
                           zFract="0.24534679"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47274"
                           xFract="0.75563988"
                           y3="3.51627"
                           yFract="0.4855034"
                           z3="1.83068"
                           zFract="0.25276823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41609"
                           xFract="0.74781803"
                           y3="5.32901"
                           yFract="0.73579459"
                           z3="7.23412"
                           zFract="0.99883963"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68065"
                           xFract="0.5081999"
                           y3="3.74395"
                           yFract="0.51693995"
                           z3="3.53235"
                           zFract="0.48772362"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62506"
                           xFract="0.5005244"
                           y3="5.40124"
                           yFract="0.74576764"
                           z3="5.39854"
                           zFract="0.74539484"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43016"
                           xFract="0.74976072"
                           y3="3.63295"
                           yFract="0.5016138"
                           z3="5.35451"
                           zFract="0.73931547"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40495"
                           xFract="0.74627989"
                           y3="5.48697"
                           yFract="0.75760467"
                           z3="3.6195"
                           zFract="0.49975671"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3;s2;s1s9;s2s8s9s10;s1s9s10s11;s6;s5s13;s4s8;s7s10s11;s7;s3s8s11;s18;s19;s3s8s18;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s11s12s16;s13s18s20s24;s14s17s25;s8s11s16s18s22s24s26s27;s7s15s16s17s25s28s29;s6s13s14s22s24s25s28s29s30;s5s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.310">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02465"
                           xFract="0.00340351"
                           y3="7.19536"
                           yFract="0.99348791"
                           z3="0.02879"
                           zFract="0.00397513"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12299"
                           xFract="0.01698165"
                           y3="1.85626"
                           yFract="0.25630015"
                           z3="1.77106"
                           zFract="0.2445363"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80334"
                           xFract="0.24899331"
                           y3="0.07826"
                           yFract="0.01080563"
                           z3="1.85528"
                           zFract="0.25616484"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80343"
                           xFract="0.24900573"
                           y3="1.73265"
                           yFract="0.2392329"
                           z3="7.21327"
                           zFract="0.9959608"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20961"
                           xFract="0.99545545"
                           y3="7.19412"
                           yFract="0.99331669"
                           z3="3.68912"
                           zFract="0.50936939"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20214"
                           xFract="0.99442404"
                           y3="1.72722"
                           yFract="0.23848316"
                           z3="5.45251"
                           zFract="0.75284666"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78981"
                           xFract="0.24712517"
                           y3="7.16559"
                           yFract="0.98937746"
                           z3="5.36049"
                           zFract="0.74014114"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78107"
                           xFract="0.24591841"
                           y3="1.88421"
                           yFract="0.2601593"
                           z3="3.72895"
                           zFract="0.51486885"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23971"
                           xFract="0.99961146"
                           y3="3.53702"
                           yFract="0.48836842"
                           z3="0.01336"
                           zFract="0.00184466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03428"
                           xFract="0.00473316"
                           y3="5.40358"
                           yFract="0.74609073"
                           z3="1.77595"
                           zFract="0.24521148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88957"
                           xFract="0.26089938"
                           y3="3.53655"
                           yFract="0.48830353"
                           z3="1.73894"
                           zFract="0.24010138"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82027"
                           xFract="0.25133089"
                           y3="5.38386"
                           yFract="0.74336792"
                           z3="7.23934"
                           zFract="0.99956037"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00404"
                           xFract="0.00055782"
                           y3="3.62602"
                           yFract="0.50065695"
                           z3="3.58884"
                           zFract="0.49552338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19394"
                           xFract="0.99329184"
                           y3="5.44579"
                           yFract="0.75191881"
                           z3="5.49686"
                           zFract="0.75897022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72506"
                           xFract="0.23818492"
                           y3="3.57992"
                           yFract="0.49429177"
                           z3="5.5724"
                           zFract="0.76940028"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82133"
                           xFract="0.25147725"
                           y3="5.51075"
                           yFract="0.76088806"
                           z3="3.4888"
                           zFract="0.48171052"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57614"
                           xFract="0.49376985"
                           y3="7.22924"
                           yFract="0.99816583"
                           z3="7.19553"
                           zFract="0.99351138"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54208"
                           xFract="0.48906707"
                           y3="1.78064"
                           yFract="0.24585904"
                           z3="1.87084"
                           zFract="0.25831326"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51957"
                           xFract="0.76210586"
                           y3="0.0942"
                           yFract="0.01300652"
                           z3="1.79706"
                           zFract="0.24812621"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50441"
                           xFract="0.76001267"
                           y3="1.8610"
                           yFract="0.25695462"
                           z3="0.02497"
                           zFract="0.00344769"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62041"
                           xFract="0.49988236"
                           y3="0.01117"
                           yFract="0.00154228"
                           z3="3.68955"
                           zFract="0.50942876"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58436"
                           xFract="0.49490481"
                           y3="1.91495"
                           yFract="0.26440368"
                           z3="5.41584"
                           zFract="0.74778351"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3292"
                           xFract="0.73582083"
                           y3="0.0256"
                           yFract="0.00353468"
                           z3="5.49027"
                           zFract="0.75806031"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4395"
                           xFract="0.75105032"
                           y3="1.81806"
                           yFract="0.25102575"
                           z3="3.67193"
                           zFract="0.5069959"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67028"
                           xFract="0.50676808"
                           y3="3.66908"
                           yFract="0.50660239"
                           z3="7.22328"
                           zFract="0.99734292"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61004"
                           xFract="0.49845054"
                           y3="5.5096"
                           yFract="0.76072927"
                           z3="1.77379"
                           zFract="0.24491324"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46466"
                           xFract="0.75452425"
                           y3="3.51567"
                           yFract="0.48542055"
                           z3="1.82078"
                           zFract="0.25140131"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40919"
                           xFract="0.74686532"
                           y3="5.31803"
                           yFract="0.73427855"
                           z3="7.23689"
                           zFract="0.99922209"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68202"
                           xFract="0.50838906"
                           y3="3.74656"
                           yFract="0.51730032"
                           z3="3.52607"
                           zFract="0.48685652"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62155"
                           xFract="0.50003977"
                           y3="5.40934"
                           yFract="0.74688603"
                           z3="5.3944"
                           zFract="0.74482321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43451"
                           xFract="0.75036134"
                           y3="3.63428"
                           yFract="0.50179744"
                           z3="5.36198"
                           zFract="0.74034687"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40723"
                           xFract="0.7465947"
                           y3="5.48581"
                           yFract="0.7574445"
                           z3="3.61579"
                           zFract="0.49924446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3;;s1;s2s8s10;s7;s2s8s10s11;s5;s4s8s12s13;s7s10s11s13;s7s12;s3s8s11;s18;s9s19;s3s8s18s19;s4s8s15s21;s6s21s22;s6s18s19s21s22s23;s4s12s15s22;s11s16;s9s18s20s24;s14s17s25;s8s11s16s18s22s24s26s27;s7s12s15s16s17s25s28s29;s6s14s22s24s25s28s29s30;s5s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.311">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03636"
                           xFract="0.00502035"
                           y3="7.19179"
                           yFract="0.99299498"
                           z3="0.0315"
                           zFract="0.00434931"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13502"
                           xFract="0.01864267"
                           y3="1.86871"
                           yFract="0.25801917"
                           z3="1.78059"
                           zFract="0.24585214"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79681"
                           xFract="0.24809169"
                           y3="0.07727"
                           yFract="0.01066893"
                           z3="1.84633"
                           zFract="0.25492908"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79731"
                           xFract="0.24816072"
                           y3="1.72606"
                           yFract="0.23832299"
                           z3="7.20667"
                           zFract="0.99504952"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21692"
                           xFract="0.99646477"
                           y3="7.19615"
                           yFract="0.99359698"
                           z3="3.6936"
                           zFract="0.50998795"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1980"
                           xFract="0.99385242"
                           y3="1.72183"
                           yFract="0.23773894"
                           z3="5.44963"
                           zFract="0.75244901"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79455"
                           xFract="0.24777964"
                           y3="7.15909"
                           yFract="0.98847998"
                           z3="5.35984"
                           zFract="0.7400514"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78516"
                           xFract="0.24648313"
                           y3="1.89174"
                           yFract="0.261199"
                           z3="3.73375"
                           zFract="0.5155316"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23258"
                           xFract="0.998627"
                           y3="3.53663"
                           yFract="0.48831457"
                           z3="0.01868"
                           zFract="0.00257921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04037"
                           xFract="0.00557402"
                           y3="5.40719"
                           yFract="0.74658917"
                           z3="1.7754"
                           zFract="0.24513554"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89339"
                           xFract="0.26142682"
                           y3="3.54198"
                           yFract="0.48905326"
                           z3="1.74153"
                           zFract="0.24045899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82853"
                           xFract="0.25247138"
                           y3="5.38476"
                           yFract="0.74349219"
                           z3="7.23125"
                           zFract="0.99844336"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01215"
                           xFract="0.00167759"
                           y3="3.6242"
                           yFract="0.50040566"
                           z3="3.59004"
                           zFract="0.49568907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1970"
                           xFract="0.99371435"
                           y3="5.4473"
                           yFract="0.7521273"
                           z3="5.50073"
                           zFract="0.75950456"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71872"
                           xFract="0.23730953"
                           y3="3.58313"
                           yFract="0.49473498"
                           z3="5.57248"
                           zFract="0.76941133"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82543"
                           xFract="0.25204335"
                           y3="5.50546"
                           yFract="0.76015765"
                           z3="3.49201"
                           zFract="0.48215374"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57139"
                           xFract="0.493114"
                           y3="7.23099"
                           yFract="0.99840746"
                           z3="7.19709"
                           zFract="0.99372677"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53591"
                           xFract="0.48821516"
                           y3="1.77262"
                           yFract="0.24475169"
                           z3="1.86513"
                           zFract="0.25752486"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51599"
                           xFract="0.76161156"
                           y3="0.09091"
                           yFract="0.01255225"
                           z3="1.80351"
                           zFract="0.24901678"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49852"
                           xFract="0.75919942"
                           y3="1.8638"
                           yFract="0.25734123"
                           z3="0.02803"
                           zFract="0.0038702"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62352"
                           xFract="0.50031177"
                           y3="0.0107"
                           yFract="0.00147739"
                           z3="3.68736"
                           zFract="0.50912638"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57986"
                           xFract="0.49428348"
                           y3="1.90955"
                           yFract="0.26365808"
                           z3="5.41408"
                           zFract="0.7475405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32791"
                           xFract="0.73564271"
                           y3="0.02914"
                           yFract="0.00402346"
                           z3="5.49609"
                           zFract="0.7588639"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43162"
                           xFract="0.74996231"
                           y3="1.81896"
                           yFract="0.25115001"
                           z3="3.67034"
                           zFract="0.50677637"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66482"
                           xFract="0.5060142"
                           y3="3.66982"
                           yFract="0.50670457"
                           z3="7.22419"
                           zFract="0.99746856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61456"
                           xFract="0.49907463"
                           y3="5.51109"
                           yFract="0.760935"
                           z3="1.77048"
                           zFract="0.24445621"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45601"
                           xFract="0.75332992"
                           y3="3.51575"
                           yFract="0.4854316"
                           z3="1.81058"
                           zFract="0.24999296"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40237"
                           xFract="0.74592366"
                           y3="5.30756"
                           yFract="0.73283292"
                           z3="7.24009"
                           zFract="0.99966393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68274"
                           xFract="0.50848848"
                           y3="3.74848"
                           yFract="0.51756542"
                           z3="3.5200"
                           zFract="0.48601841"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61754"
                           xFract="0.49948609"
                           y3="5.41763"
                           yFract="0.74803066"
                           z3="5.39027"
                           zFract="0.74425297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43924"
                           xFract="0.75101443"
                           y3="3.63555"
                           yFract="0.50197279"
                           z3="5.37004"
                           zFract="0.74145975"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41009"
                           xFract="0.74698959"
                           y3="5.48454"
                           yFract="0.75726915"
                           z3="3.61158"
                           zFract="0.49866317"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3;;s1;s2s8s10;s7;s2s8s10s11;s5;s4s8s12s13;s7s10s11s13;s7s12;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s21;s6s21s22;s6s18s19s21s22s23;s12s15s22;s11s16;s9s18s20s24;s14s17s25;s8s11s16s18s22s24s26s27;s7s12s15s16s17s25s28s29;s6s14s22s24s25s28s29s30;s5s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.312">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04823"
                           xFract="0.00665928"
                           y3="7.18818"
                           yFract="0.99249654"
                           z3="0.03414"
                           zFract="0.00471383"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14666"
                           xFract="0.02024985"
                           y3="1.88103"
                           yFract="0.25972023"
                           z3="1.79127"
                           zFract="0.24732676"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78996"
                           xFract="0.24714588"
                           y3="0.07568"
                           yFract="0.0104494"
                           z3="1.83695"
                           zFract="0.25363395"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79127"
                           xFract="0.24732676"
                           y3="1.7194"
                           yFract="0.23740342"
                           z3="7.19957"
                           zFract="0.99406919"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22446"
                           xFract="0.99750584"
                           y3="7.19862"
                           yFract="0.99393802"
                           z3="3.69768"
                           zFract="0.51055129"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19382"
                           xFract="0.99327527"
                           y3="1.71656"
                           yFract="0.2370113"
                           z3="5.44657"
                           zFract="0.7520265"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79962"
                           xFract="0.24847967"
                           y3="7.1527"
                           yFract="0.98759769"
                           z3="5.35974"
                           zFract="0.74003759"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78958"
                           xFract="0.24709342"
                           y3="1.89929"
                           yFract="0.26224145"
                           z3="3.73826"
                           zFract="0.51615431"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2252"
                           xFract="0.99760802"
                           y3="3.53706"
                           yFract="0.48837394"
                           z3="0.02408"
                           zFract="0.00332481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04631"
                           xFract="0.00639418"
                           y3="5.41089"
                           yFract="0.74710004"
                           z3="1.77495"
                           zFract="0.2450734"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8971"
                           xFract="0.26193907"
                           y3="3.54857"
                           yFract="0.48996317"
                           z3="1.74458"
                           zFract="0.24088011"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83702"
                           xFract="0.25364362"
                           y3="5.38612"
                           yFract="0.74367997"
                           z3="7.22301"
                           zFract="0.99730564"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0207"
                           xFract="0.00285812"
                           y3="3.62267"
                           yFract="0.50019441"
                           z3="3.59161"
                           zFract="0.49590585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20035"
                           xFract="0.99417689"
                           y3="5.44856"
                           yFract="0.75230127"
                           z3="5.5043"
                           zFract="0.75999748"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71253"
                           xFract="0.23645486"
                           y3="3.58698"
                           yFract="0.49526657"
                           z3="5.57141"
                           zFract="0.76926359"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82951"
                           xFract="0.25260669"
                           y3="5.49897"
                           yFract="0.75926155"
                           z3="3.49615"
                           zFract="0.48272536"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56677"
                           xFract="0.4924761"
                           y3="7.23301"
                           yFract="0.99868637"
                           z3="7.19907"
                           zFract="0.99400016"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53044"
                           xFract="0.4874599"
                           y3="1.76426"
                           yFract="0.2435974"
                           z3="1.8589"
                           zFract="0.25666467"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51178"
                           xFract="0.76103027"
                           y3="0.08707"
                           yFract="0.01202205"
                           z3="1.81022"
                           zFract="0.24994325"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49144"
                           xFract="0.75822186"
                           y3="1.86599"
                           yFract="0.25764361"
                           z3="0.03091"
                           zFract="0.00426785"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62683"
                           xFract="0.50076879"
                           y3="0.01051"
                           yFract="0.00145115"
                           z3="3.68449"
                           zFract="0.50873011"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57551"
                           xFract="0.49368287"
                           y3="1.90361"
                           yFract="0.26283793"
                           z3="5.41245"
                           zFract="0.74731544"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32722"
                           xFract="0.73554744"
                           y3="0.03265"
                           yFract="0.0045081"
                           z3="5.50219"
                           zFract="0.75970615"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42337"
                           xFract="0.7488232"
                           y3="1.81972"
                           yFract="0.25125495"
                           z3="3.66828"
                           zFract="0.50649194"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65876"
                           xFract="0.50517748"
                           y3="3.66979"
                           yFract="0.50670043"
                           z3="7.22529"
                           zFract="0.99762044"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61965"
                           xFract="0.49977743"
                           y3="5.51264"
                           yFract="0.76114901"
                           z3="1.76701"
                           zFract="0.2439771"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44682"
                           xFract="0.75206102"
                           y3="3.51652"
                           yFract="0.48553791"
                           z3="1.80019"
                           zFract="0.24855838"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39567"
                           xFract="0.74499857"
                           y3="5.29774"
                           yFract="0.73147704"
                           z3="0.00119"
                           zFract="0.00016431"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68283"
                           xFract="0.5085009"
                           y3="3.74967"
                           yFract="0.51772973"
                           z3="3.5142"
                           zFract="0.48521758"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61309"
                           xFract="0.49887166"
                           y3="5.42603"
                           yFract="0.74919048"
                           z3="5.38616"
                           zFract="0.74368549"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4443"
                           xFract="0.75171308"
                           y3="3.63676"
                           yFract="0.50213986"
                           z3="5.37863"
                           zFract="0.7426458"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41357"
                           xFract="0.74747008"
                           y3="5.48314"
                           yFract="0.75707585"
                           z3="3.60693"
                           zFract="0.49802113"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3;;s1;s2s8s10;s7;s2s8s10s11;s5;s4s8s12s13;s7s10s11s13;s7s12;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s21;s6s21s22;s6s18s19s21s22s23;s12s15s22;s11s16;s9s18s20s24;s9s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s17s25s29;s6s14s22s24s25s29s30;s5s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.313">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06011"
                           xFract="0.00829959"
                           y3="7.18458"
                           yFract="0.99199947"
                           z3="0.03667"
                           zFract="0.00506315"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1578"
                           xFract="0.02178798"
                           y3="1.89314"
                           yFract="0.2613923"
                           z3="1.80311"
                           zFract="0.24896155"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78283"
                           xFract="0.24616142"
                           y3="0.07342"
                           yFract="0.01013735"
                           z3="1.82723"
                           zFract="0.25229188"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78533"
                           xFract="0.2465066"
                           y3="1.71276"
                           yFract="0.23648662"
                           z3="7.19197"
                           zFract="0.99301984"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2322"
                           xFract="0.99857453"
                           y3="7.2015"
                           yFract="0.99433568"
                           z3="3.70129"
                           zFract="0.51104974"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18961"
                           xFract="0.99269398"
                           y3="1.71146"
                           yFract="0.23630712"
                           z3="5.44338"
                           zFract="0.75158605"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80501"
                           xFract="0.24922389"
                           y3="7.1465"
                           yFract="0.98674164"
                           z3="5.36016"
                           zFract="0.74009558"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79436"
                           xFract="0.24775341"
                           y3="1.90679"
                           yFract="0.263277"
                           z3="3.74247"
                           zFract="0.5167356"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21766"
                           xFract="0.99656694"
                           y3="3.53835"
                           yFract="0.48855206"
                           z3="0.02952"
                           zFract="0.00407593"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05207"
                           xFract="0.00718948"
                           y3="5.41464"
                           yFract="0.74761782"
                           z3="1.77462"
                           zFract="0.24502784"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90069"
                           xFract="0.26243475"
                           y3="3.55634"
                           yFract="0.491036"
                           z3="1.74806"
                           zFract="0.24136061"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8457"
                           xFract="0.2548421"
                           y3="5.38795"
                           yFract="0.74393264"
                           z3="7.21469"
                           zFract="0.99615686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02962"
                           xFract="0.00408973"
                           y3="3.62147"
                           yFract="0.50002872"
                           z3="3.59356"
                           zFract="0.49617509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20393"
                           xFract="0.99467119"
                           y3="5.44956"
                           yFract="0.75243934"
                           z3="5.50756"
                           zFract="0.7604476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70649"
                           xFract="0.2356209"
                           y3="3.59145"
                           yFract="0.49588376"
                           z3="5.56919"
                           zFract="0.76895707"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83355"
                           xFract="0.2531645"
                           y3="5.4913"
                           yFract="0.75820253"
                           z3="3.50118"
                           zFract="0.48341987"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56232"
                           xFract="0.49186168"
                           y3="7.23531"
                           yFract="0.99900394"
                           z3="7.20148"
                           zFract="0.99433291"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52569"
                           xFract="0.48680405"
                           y3="1.7556"
                           yFract="0.24240168"
                           z3="1.85213"
                           zFract="0.25572991"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50703"
                           xFract="0.76037442"
                           y3="0.0827"
                           yFract="0.01141867"
                           z3="1.81714"
                           zFract="0.25089872"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48319"
                           xFract="0.75708275"
                           y3="1.86746"
                           yFract="0.25784657"
                           z3="0.03362"
                           zFract="0.00464203"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63031"
                           xFract="0.50124929"
                           y3="0.01058"
                           yFract="0.00146082"
                           z3="3.6809"
                           zFract="0.50823442"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57132"
                           xFract="0.49310434"
                           y3="1.89717"
                           yFract="0.26194873"
                           z3="5.41099"
                           zFract="0.74711385"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32714"
                           xFract="0.7355364"
                           y3="0.03609"
                           yFract="0.00498307"
                           z3="5.50855"
                           zFract="0.76058429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41478"
                           xFract="0.74763715"
                           y3="1.82039"
                           yFract="0.25134746"
                           z3="3.66572"
                           zFract="0.50613847"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65206"
                           xFract="0.50425238"
                           y3="3.66889"
                           yFract="0.50657616"
                           z3="7.22652"
                           zFract="0.99779027"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62528"
                           xFract="0.50055478"
                           y3="5.51428"
                           yFract="0.76137545"
                           z3="1.76342"
                           zFract="0.24348142"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43713"
                           xFract="0.75072309"
                           y3="3.51799"
                           yFract="0.48574088"
                           z3="1.78974"
                           zFract="0.24711551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38916"
                           xFract="0.74409971"
                           y3="5.2887"
                           yFract="0.73022885"
                           z3="0.00519"
                           zFract="0.0007166"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68233"
                           xFract="0.50843187"
                           y3="3.75008"
                           yFract="0.51778634"
                           z3="3.50876"
                           zFract="0.48446647"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6083"
                           xFract="0.49821029"
                           y3="5.43445"
                           yFract="0.75035305"
                           z3="5.38205"
                           zFract="0.74311801"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44965"
                           xFract="0.75245177"
                           y3="3.63788"
                           yFract="0.5022945"
                           z3="5.38767"
                           zFract="0.74389398"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41773"
                           xFract="0.74804447"
                           y3="5.4816"
                           yFract="0.75686322"
                           z3="3.60185"
                           zFract="0.49731972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3;;s1;s2s8s10;s7;s2s8s10s11;s5;s4s8s12s13;s7s10s11s13;s7s12;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s21;s6s21s22;s6s18s19s21s22s23;s12s15s22;s11s16;s9s18s20s24;s9s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s17s25s29;s6s14s22s24s25s29s30;s5s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.314">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07184"
                           xFract="0.00991919"
                           y3="7.18102"
                           yFract="0.99150793"
                           z3="0.0391"
                           zFract="0.00539867"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1683"
                           xFract="0.02323776"
                           y3="1.90493"
                           yFract="0.26302018"
                           z3="1.81605"
                           zFract="0.25074822"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77547"
                           xFract="0.2451452"
                           y3="0.07043"
                           yFract="0.00972451"
                           z3="1.8173"
                           zFract="0.25092081"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77948"
                           xFract="0.24569888"
                           y3="1.7063"
                           yFract="0.23559466"
                           z3="7.18387"
                           zFract="0.99190144"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24011"
                           xFract="0.99966669"
                           y3="7.20478"
                           yFract="0.99478856"
                           z3="3.70438"
                           zFract="0.51147639"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18537"
                           xFract="0.99210855"
                           y3="1.70658"
                           yFract="0.23563332"
                           z3="5.44008"
                           zFract="0.75113041"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81067"
                           xFract="0.25000538"
                           y3="7.14056"
                           yFract="0.98592148"
                           z3="5.36108"
                           zFract="0.74022261"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79952"
                           xFract="0.24846587"
                           y3="1.91416"
                           yFract="0.2642946"
                           z3="3.74632"
                           zFract="0.51726718"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21006"
                           xFract="0.99551758"
                           y3="3.54049"
                           yFract="0.48884753"
                           z3="0.03497"
                           zFract="0.00482843"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05763"
                           xFract="0.00795717"
                           y3="5.41841"
                           yFract="0.74813836"
                           z3="1.77444"
                           zFract="0.24500299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90418"
                           xFract="0.26291663"
                           y3="3.56532"
                           yFract="0.4922759"
                           z3="1.75193"
                           zFract="0.24189495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85451"
                           xFract="0.25605852"
                           y3="5.39023"
                           yFract="0.74424745"
                           z3="7.20635"
                           zFract="0.99500533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03877"
                           xFract="0.00535311"
                           y3="3.62067"
                           yFract="0.49991826"
                           z3="3.5959"
                           zFract="0.49649818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20768"
                           xFract="0.99518897"
                           y3="5.4503"
                           yFract="0.75254152"
                           z3="5.51049"
                           zFract="0.76085216"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70065"
                           xFract="0.23481455"
                           y3="3.59652"
                           yFract="0.49658379"
                           z3="5.56582"
                           zFract="0.76849176"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83754"
                           xFract="0.25371542"
                           y3="5.48247"
                           yFract="0.75698334"
                           z3="3.50707"
                           zFract="0.48423312"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55811"
                           xFract="0.49128039"
                           y3="7.2379"
                           yFract="0.99936155"
                           z3="7.20431"
                           zFract="0.99472366"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52167"
                           xFract="0.48624899"
                           y3="1.74668"
                           yFract="0.24117007"
                           z3="1.84482"
                           zFract="0.25472059"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50179"
                           xFract="0.75965092"
                           y3="0.07784"
                           yFract="0.01074763"
                           z3="1.82421"
                           zFract="0.2518749"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47379"
                           xFract="0.75578486"
                           y3="1.86809"
                           yFract="0.25793356"
                           z3="0.03614"
                           zFract="0.00498997"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63393"
                           xFract="0.50174911"
                           y3="0.01093"
                           yFract="0.00150914"
                           z3="3.67654"
                           zFract="0.50763242"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56736"
                           xFract="0.49255757"
                           y3="1.89031"
                           yFract="0.26100155"
                           z3="5.40975"
                           zFract="0.74694264"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32772"
                           xFract="0.73561648"
                           y3="0.03939"
                           yFract="0.00543871"
                           z3="5.51515"
                           zFract="0.76149558"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40591"
                           xFract="0.74641244"
                           y3="1.8210"
                           yFract="0.25143168"
                           z3="3.66267"
                           zFract="0.50571734"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64465"
                           xFract="0.50322926"
                           y3="3.66705"
                           yFract="0.50632211"
                           z3="7.22779"
                           zFract="0.99796563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6314"
                           xFract="0.50139979"
                           y3="5.5160"
                           yFract="0.76161294"
                           z3="1.75976"
                           zFract="0.24297607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42699"
                           xFract="0.74932303"
                           y3="3.52016"
                           yFract="0.4860405"
                           z3="1.77938"
                           zFract="0.24568507"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38293"
                           xFract="0.74323951"
                           y3="5.28062"
                           yFract="0.72911322"
                           z3="0.00954"
                           zFract="0.00131722"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68126"
                           xFract="0.50828413"
                           y3="3.74968"
                           yFract="0.51773111"
                           z3="3.50374"
                           zFract="0.48377334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60326"
                           xFract="0.4975144"
                           y3="5.44277"
                           yFract="0.75150182"
                           z3="5.37796"
                           zFract="0.74255329"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45524"
                           xFract="0.7532236"
                           y3="3.63889"
                           yFract="0.50243396"
                           z3="5.39707"
                           zFract="0.74519187"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42259"
                           xFract="0.7487155"
                           y3="5.4799"
                           yFract="0.75662849"
                           z3="3.59641"
                           zFract="0.4965686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;;s2s3;;s1;s2s8s10;s7;s2s8s10s11;s5;s4s8s12s13;s7s10s11s13;s7s12;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s21;s6s21s22;s6s18s19s21s22s23;s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s17s25s29;s6s14s22s24s25s29s30;s5s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.315">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08324"
                           xFract="0.01149323"
                           y3="7.17753"
                           yFract="0.99102606"
                           z3="0.04139"
                           zFract="0.00571486"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.17806"
                           xFract="0.02458535"
                           y3="1.91632"
                           yFract="0.26459284"
                           z3="1.83005"
                           zFract="0.25268125"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76794"
                           xFract="0.24410551"
                           y3="0.06665"
                           yFract="0.00920259"
                           z3="1.8073"
                           zFract="0.24954008"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77373"
                           xFract="0.24490495"
                           y3="1.70015"
                           yFract="0.23474551"
                           z3="7.1753"
                           zFract="0.99071815"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00563"
                           xFract="0.00077735"
                           y3="7.20845"
                           yFract="0.99529529"
                           z3="3.70687"
                           zFract="0.51182019"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18112"
                           xFract="0.99152174"
                           y3="1.70198"
                           yFract="0.23499819"
                           z3="5.43672"
                           zFract="0.75066648"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81657"
                           xFract="0.25082002"
                           y3="7.13499"
                           yFract="0.98515241"
                           z3="5.36248"
                           zFract="0.74041591"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80508"
                           xFract="0.24923355"
                           y3="1.9213"
                           yFract="0.26528045"
                           z3="3.74976"
                           zFract="0.51774216"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2025"
                           xFract="0.99447375"
                           y3="3.54347"
                           yFract="0.48925899"
                           z3="0.04039"
                           zFract="0.00557679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06295"
                           xFract="0.00869172"
                           y3="5.42214"
                           yFract="0.74865337"
                           z3="1.77442"
                           zFract="0.24500022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90756"
                           xFract="0.26338332"
                           y3="3.57552"
                           yFract="0.49368425"
                           z3="1.75612"
                           zFract="0.24247348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86342"
                           xFract="0.25728876"
                           y3="5.39293"
                           yFract="0.74462025"
                           z3="7.19809"
                           zFract="0.99386485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04804"
                           xFract="0.00663305"
                           y3="3.62033"
                           yFract="0.49987132"
                           z3="3.59864"
                           zFract="0.4968765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21155"
                           xFract="0.99572331"
                           y3="5.45079"
                           yFract="0.75260917"
                           z3="5.51305"
                           zFract="0.76120562"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69502"
                           xFract="0.23403719"
                           y3="3.60214"
                           yFract="0.49735976"
                           z3="5.56131"
                           zFract="0.76786905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84147"
                           xFract="0.25425805"
                           y3="5.47254"
                           yFract="0.75561227"
                           z3="3.51381"
                           zFract="0.48516374"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55422"
                           xFract="0.49074328"
                           y3="7.24076"
                           yFract="0.99975644"
                           z3="7.20755"
                           zFract="0.99517102"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51838"
                           xFract="0.48579473"
                           y3="1.73757"
                           yFract="0.23991222"
                           z3="1.83699"
                           zFract="0.25363948"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49616"
                           xFract="0.75887356"
                           y3="0.07251"
                           yFract="0.0100117"
                           z3="1.83135"
                           zFract="0.25286074"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46329"
                           xFract="0.75433509"
                           y3="1.86781"
                           yFract="0.2578949"
                           z3="0.03846"
                           zFract="0.0053103"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63764"
                           xFract="0.50226137"
                           y3="0.01154"
                           yFract="0.00159337"
                           z3="3.6714"
                           zFract="0.50692272"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56367"
                           xFract="0.49204808"
                           y3="1.88307"
                           yFract="0.2600019"
                           z3="5.40877"
                           zFract="0.74680733"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32896"
                           xFract="0.73578769"
                           y3="0.04249"
                           yFract="0.00586674"
                           z3="5.52198"
                           zFract="0.76243862"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39678"
                           xFract="0.74515183"
                           y3="1.8216"
                           yFract="0.25151453"
                           z3="3.65912"
                           zFract="0.50522718"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6365"
                           xFract="0.50210396"
                           y3="3.66421"
                           yFract="0.50592998"
                           z3="7.22904"
                           zFract="0.99813822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63796"
                           xFract="0.50230555"
                           y3="5.51783"
                           yFract="0.76186561"
                           z3="1.75608"
                           zFract="0.24246796"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41644"
                           xFract="0.74786635"
                           y3="3.52302"
                           yFract="0.48643539"
                           z3="1.76924"
                           zFract="0.244285"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37702"
                           xFract="0.7424235"
                           y3="5.27364"
                           yFract="0.72814947"
                           z3="0.01417"
                           zFract="0.0019565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67966"
                           xFract="0.50806321"
                           y3="3.74844"
                           yFract="0.5175599"
                           z3="3.49926"
                           zFract="0.48315477"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5981"
                           xFract="0.49680194"
                           y3="5.45091"
                           yFract="0.75262574"
                           z3="5.37389"
                           zFract="0.74199133"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46101"
                           xFract="0.75402028"
                           y3="3.63975"
                           yFract="0.5025527"
                           z3="5.40673"
                           zFract="0.74652566"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42819"
                           xFract="0.74948871"
                           y3="5.47801"
                           yFract="0.75636753"
                           z3="3.59065"
                           zFract="0.4957733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2s3;;s1s5;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s5s7s10s11s13;s7s12;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s21;s6s21s22;s6s18s19s21s22s23;s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s17s25s29;s6s14s22s24s25s29s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.316">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09413"
                           xFract="0.01299685"
                           y3="7.17416"
                           yFract="0.99056075"
                           z3="0.0435"
                           zFract="0.00600619"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18695"
                           xFract="0.02581282"
                           y3="1.9272"
                           yFract="0.26609508"
                           z3="1.8450"
                           zFract="0.25474545"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76031"
                           xFract="0.24305201"
                           y3="0.06202"
                           yFract="0.00856331"
                           z3="1.79737"
                           zFract="0.24816901"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76805"
                           xFract="0.2441207"
                           y3="1.69445"
                           yFract="0.23395849"
                           z3="7.1663"
                           zFract="0.98947549"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01377"
                           xFract="0.00190127"
                           y3="7.21248"
                           yFract="0.99585172"
                           z3="3.70871"
                           zFract="0.51207424"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17686"
                           xFract="0.99093355"
                           y3="1.69772"
                           yFract="0.23440999"
                           z3="5.43334"
                           zFract="0.75019979"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82266"
                           xFract="0.25166089"
                           y3="7.12989"
                           yFract="0.98444824"
                           z3="5.3643"
                           zFract="0.7406672"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81106"
                           xFract="0.25005923"
                           y3="1.92814"
                           yFract="0.26622487"
                           z3="3.75276"
                           zFract="0.51815638"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1951"
                           xFract="0.99345201"
                           y3="3.54726"
                           yFract="0.48978229"
                           z3="0.04575"
                           zFract="0.00631686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0680"
                           xFract="0.00938899"
                           y3="5.42581"
                           yFract="0.7491601"
                           z3="1.77458"
                           zFract="0.24502232"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91083"
                           xFract="0.26383482"
                           y3="3.58692"
                           yFract="0.49525828"
                           z3="1.76058"
                           zFract="0.24308929"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87235"
                           xFract="0.25852175"
                           y3="5.39602"
                           yFract="0.74504689"
                           z3="7.1900"
                           zFract="0.99274783"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05729"
                           xFract="0.00791023"
                           y3="3.62051"
                           yFract="0.49989617"
                           z3="3.60179"
                           zFract="0.49731143"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21547"
                           xFract="0.99626456"
                           y3="5.45102"
                           yFract="0.75264093"
                           z3="5.51523"
                           zFract="0.76150662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68966"
                           xFract="0.23329712"
                           y3="3.60827"
                           yFract="0.49820615"
                           z3="5.5557"
                           zFract="0.76709445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84531"
                           xFract="0.25478825"
                           y3="5.46157"
                           yFract="0.7540976"
                           z3="3.52134"
                           zFract="0.48620343"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55071"
                           xFract="0.49025864"
                           y3="0.00136"
                           yFract="0.00018778"
                           z3="7.21119"
                           zFract="0.99567361"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51579"
                           xFract="0.48543712"
                           y3="1.72835"
                           yFract="0.23863918"
                           z3="1.82865"
                           zFract="0.25248794"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49022"
                           xFract="0.75805341"
                           y3="0.06677"
                           yFract="0.00921916"
                           z3="1.83849"
                           zFract="0.25384659"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45173"
                           xFract="0.75273896"
                           y3="1.86653"
                           yFract="0.25771817"
                           z3="0.04058"
                           zFract="0.00560302"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64142"
                           xFract="0.50278328"
                           y3="0.01239"
                           yFract="0.00171073"
                           z3="3.66545"
                           zFract="0.50610119"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56031"
                           xFract="0.49158415"
                           y3="1.87552"
                           yFract="0.25895945"
                           z3="5.4081"
                           zFract="0.74671482"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33089"
                           xFract="0.73605417"
                           y3="0.04532"
                           yFract="0.00625749"
                           z3="5.5290"
                           zFract="0.76340789"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38747"
                           xFract="0.74386636"
                           y3="1.82224"
                           yFract="0.25160289"
                           z3="3.65508"
                           zFract="0.50466937"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62757"
                           xFract="0.50087097"
                           y3="3.6603"
                           yFract="0.50539011"
                           z3="7.23017"
                           zFract="0.99829424"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64487"
                           xFract="0.50325964"
                           y3="5.51976"
                           yFract="0.7621321"
                           z3="1.75245"
                           zFract="0.24196675"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40555"
                           xFract="0.74636273"
                           y3="3.52656"
                           yFract="0.48692417"
                           z3="1.7595"
                           zFract="0.24294017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37151"
                           xFract="0.74166271"
                           y3="5.26792"
                           yFract="0.72735969"
                           z3="0.01901"
                           zFract="0.00262478"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6776"
                           xFract="0.50777878"
                           y3="3.74632"
                           yFract="0.51726718"
                           z3="3.49539"
                           zFract="0.48262042"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59298"
                           xFract="0.49609501"
                           y3="5.45872"
                           yFract="0.7537041"
                           z3="5.36986"
                           zFract="0.74143489"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46689"
                           xFract="0.75483216"
                           y3="3.64045"
                           yFract="0.50264935"
                           z3="5.41655"
                           zFract="0.74788154"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43454"
                           xFract="0.75036548"
                           y3="5.4759"
                           yFract="0.7560762"
                           z3="3.58466"
                           zFract="0.49494624"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2;;s1s5;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s5s7s10s11s13;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s18s19s21s22s23;s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s25s29;s6s14s22s24s25s29s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.317">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10428"
                           xFract="0.0143983"
                           y3="7.17093"
                           yFract="0.99011477"
                           z3="0.04537"
                           zFract="0.00626439"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19487"
                           xFract="0.02690637"
                           y3="1.93747"
                           yFract="0.26751309"
                           z3="1.86081"
                           zFract="0.25692839"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75268"
                           xFract="0.24199851"
                           y3="0.05654"
                           yFract="0.00780667"
                           z3="1.78768"
                           zFract="0.24683108"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76246"
                           xFract="0.24334887"
                           y3="1.68937"
                           yFract="0.23325708"
                           z3="7.15691"
                           zFract="0.98817898"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02197"
                           xFract="0.00303347"
                           y3="7.21684"
                           yFract="0.99645372"
                           z3="3.70983"
                           zFract="0.51222889"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1726"
                           xFract="0.99034535"
                           y3="1.69388"
                           yFract="0.23387979"
                           z3="5.42999"
                           zFract="0.74973725"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82889"
                           xFract="0.25252108"
                           y3="7.12537"
                           yFract="0.98382415"
                           z3="5.36649"
                           zFract="0.74096958"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81748"
                           xFract="0.25094566"
                           y3="1.93457"
                           yFract="0.26711268"
                           z3="3.75526"
                           zFract="0.51850156"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18795"
                           xFract="0.99246478"
                           y3="3.55181"
                           yFract="0.49041053"
                           z3="0.05102"
                           zFract="0.00704451"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07274"
                           xFract="0.01004346"
                           y3="5.42934"
                           yFract="0.7496475"
                           z3="1.77495"
                           zFract="0.2450734"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91399"
                           xFract="0.26427113"
                           y3="3.59949"
                           yFract="0.49699387"
                           z3="1.76525"
                           zFract="0.24373409"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88123"
                           xFract="0.25974784"
                           y3="5.39947"
                           yFract="0.74552325"
                           z3="7.18218"
                           zFract="0.9916681"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06638"
                           xFract="0.00916531"
                           y3="3.62128"
                           yFract="0.50000249"
                           z3="3.60539"
                           zFract="0.4978085"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21938"
                           xFract="0.99680443"
                           y3="5.45103"
                           yFract="0.75264231"
                           z3="5.5170"
                           zFract="0.76175101"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6846"
                           xFract="0.23259847"
                           y3="3.61486"
                           yFract="0.49911605"
                           z3="5.54905"
                           zFract="0.76617627"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84904"
                           xFract="0.25530326"
                           y3="5.44968"
                           yFract="0.75245591"
                           z3="3.52962"
                           zFract="0.48734668"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54766"
                           xFract="0.48983752"
                           y3="0.00473"
                           yFract="0.00065309"
                           z3="7.2152"
                           zFract="0.99622728"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51388"
                           xFract="0.4851734"
                           y3="1.71911"
                           yFract="0.23736338"
                           z3="1.81982"
                           zFract="0.25126876"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48409"
                           xFract="0.75720702"
                           y3="0.06065"
                           yFract="0.00837415"
                           z3="1.84555"
                           zFract="0.25482139"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43921"
                           xFract="0.75101028"
                           y3="1.86419"
                           yFract="0.25739507"
                           z3="0.04248"
                           zFract="0.00586536"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64521"
                           xFract="0.50330658"
                           y3="0.01344"
                           yFract="0.00185571"
                           z3="3.65872"
                           zFract="0.50517195"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55734"
                           xFract="0.49117407"
                           y3="1.86771"
                           yFract="0.25788109"
                           z3="5.40776"
                           zFract="0.74666787"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3335"
                           xFract="0.73641454"
                           y3="0.04782"
                           yFract="0.00660267"
                           z3="5.53615"
                           zFract="0.76439512"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37805"
                           xFract="0.74256571"
                           y3="1.82296"
                           yFract="0.25170231"
                           z3="3.65055"
                           zFract="0.50404389"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61786"
                           xFract="0.49953027"
                           y3="3.65528"
                           yFract="0.50469698"
                           z3="7.23111"
                           zFract="0.99842403"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65204"
                           xFract="0.50424962"
                           y3="5.52178"
                           yFract="0.762411"
                           z3="1.74895"
                           zFract="0.24148349"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39438"
                           xFract="0.74482045"
                           y3="3.53074"
                           yFract="0.48750132"
                           z3="1.7503"
                           zFract="0.24166989"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36645"
                           xFract="0.74096406"
                           y3="5.26361"
                           yFract="0.72676459"
                           z3="0.02397"
                           zFract="0.00330962"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67514"
                           xFract="0.50743912"
                           y3="3.74332"
                           yFract="0.51685296"
                           z3="3.49223"
                           zFract="0.48218411"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58805"
                           xFract="0.49541431"
                           y3="5.46609"
                           yFract="0.7547217"
                           z3="5.36585"
                           zFract="0.74088122"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47282"
                           xFract="0.75565093"
                           y3="3.64097"
                           yFract="0.50272115"
                           z3="5.42642"
                           zFract="0.74924432"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44164"
                           xFract="0.7513458"
                           y3="5.47354"
                           yFract="0.75575034"
                           z3="3.5785"
                           zFract="0.4940957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2;;s1s5;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s5s7s10s11s13;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s18s19s21s22s23;s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s25s29;s6s14s22s24s25s29s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.318">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1135"
                           xFract="0.01567133"
                           y3="7.16788"
                           yFract="0.98969365"
                           z3="0.04694"
                           zFract="0.00648117"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.20173"
                           xFract="0.02785355"
                           y3="1.94703"
                           yFract="0.26883308"
                           z3="1.87732"
                           zFract="0.25920798"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74516"
                           xFract="0.2409602"
                           y3="0.05019"
                           yFract="0.0069299"
                           z3="1.77839"
                           zFract="0.24554838"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75693"
                           xFract="0.24258532"
                           y3="1.68506"
                           yFract="0.23266198"
                           z3="7.14722"
                           zFract="0.98684105"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03019"
                           xFract="0.00416844"
                           y3="7.22149"
                           yFract="0.99709576"
                           z3="3.71018"
                           zFract="0.51227721"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16837"
                           xFract="0.9897613"
                           y3="1.69053"
                           yFract="0.23341725"
                           z3="5.42671"
                           zFract="0.74928437"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83517"
                           xFract="0.25338818"
                           y3="7.12154"
                           yFract="0.98329533"
                           z3="5.36898"
                           zFract="0.74131339"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82434"
                           xFract="0.25189285"
                           y3="1.94049"
                           yFract="0.26793008"
                           z3="3.75723"
                           zFract="0.51877357"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18119"
                           xFract="0.99153141"
                           y3="3.55705"
                           yFract="0.49113403"
                           z3="0.05618"
                           zFract="0.00775696"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07713"
                           xFract="0.0106496"
                           y3="5.43269"
                           yFract="0.75011004"
                           z3="1.77555"
                           zFract="0.24515625"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9170"
                           xFract="0.26468673"
                           y3="3.61316"
                           yFract="0.49888133"
                           z3="1.77004"
                           zFract="0.24439546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8900"
                           xFract="0.26095875"
                           y3="5.40323"
                           yFract="0.7460424"
                           z3="7.17473"
                           zFract="0.99063945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07514"
                           xFract="0.01037484"
                           y3="3.62269"
                           yFract="0.50019717"
                           z3="3.60942"
                           zFract="0.49836493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22318"
                           xFract="0.99732911"
                           y3="5.45084"
                           yFract="0.75261608"
                           z3="5.51833"
                           zFract="0.76193465"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6799"
                           xFract="0.23194952"
                           y3="3.62185"
                           yFract="0.50008119"
                           z3="5.5414"
                           zFract="0.76512001"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85263"
                           xFract="0.25579895"
                           y3="5.43697"
                           yFract="0.750701"
                           z3="3.53859"
                           zFract="0.48858519"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54516"
                           xFract="0.48949234"
                           y3="0.00831"
                           yFract="0.00114739"
                           z3="7.21955"
                           zFract="0.9968279"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51261"
                           xFract="0.48499805"
                           y3="1.70995"
                           yFract="0.23609863"
                           z3="1.81056"
                           zFract="0.2499902"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47786"
                           xFract="0.75634682"
                           y3="0.05421"
                           yFract="0.00748496"
                           z3="1.85245"
                           zFract="0.25577409"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42583"
                           xFract="0.74916286"
                           y3="1.86074"
                           yFract="0.25691872"
                           z3="0.04417"
                           zFract="0.0060987"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64895"
                           xFract="0.50382298"
                           y3="0.01467"
                           yFract="0.00202554"
                           z3="3.65121"
                           zFract="0.50413502"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55482"
                           xFract="0.49082613"
                           y3="1.85972"
                           yFract="0.25677789"
                           z3="5.4078"
                           zFract="0.7466734"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3368"
                           xFract="0.73687019"
                           y3="0.0499"
                           yFract="0.00688986"
                           z3="5.54339"
                           zFract="0.76539477"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36861"
                           xFract="0.7412623"
                           y3="1.82381"
                           yFract="0.25181967"
                           z3="3.64556"
                           zFract="0.50335491"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60736"
                           xFract="0.4980805"
                           y3="3.64912"
                           yFract="0.50384645"
                           z3="7.23177"
                           zFract="0.99851516"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65937"
                           xFract="0.5052617"
                           y3="5.52388"
                           yFract="0.76270096"
                           z3="1.74567"
                           zFract="0.24103061"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38301"
                           xFract="0.74325056"
                           y3="3.53551"
                           yFract="0.48815993"
                           z3="1.7418"
                           zFract="0.24049627"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36188"
                           xFract="0.74033307"
                           y3="5.26087"
                           yFract="0.72638627"
                           z3="0.02896"
                           zFract="0.00399861"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67234"
                           xFract="0.50705251"
                           y3="3.73942"
                           yFract="0.51631448"
                           z3="3.48987"
                           zFract="0.48185826"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58349"
                           xFract="0.49478469"
                           y3="5.47289"
                           yFract="0.7556606"
                           z3="5.3619"
                           zFract="0.74033583"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47871"
                           xFract="0.75646418"
                           y3="3.64127"
                           yFract="0.50276257"
                           z3="5.43623"
                           zFract="0.75059882"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44948"
                           xFract="0.7524283"
                           y3="5.4709"
                           yFract="0.75538583"
                           z3="3.57226"
                           zFract="0.49323413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2;;s1s5;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s5s7s10s11s13;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s18s19s21s22s23;s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s25s29;s6s14s22s24s25s29s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.319">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12155"
                           xFract="0.01678282"
                           y3="7.16502"
                           yFract="0.98929876"
                           z3="0.04813"
                           zFract="0.00664547"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.20745"
                           xFract="0.02864333"
                           y3="1.9558"
                           yFract="0.27004398"
                           z3="1.89439"
                           zFract="0.26156489"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73787"
                           xFract="0.23995364"
                           y3="0.0430"
                           yFract="0.00593716"
                           z3="1.76968"
                           zFract="0.24434576"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75148"
                           xFract="0.24183282"
                           y3="1.68168"
                           yFract="0.2321953"
                           z3="7.13729"
                           zFract="0.98546998"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0384"
                           xFract="0.00530202"
                           y3="7.22638"
                           yFract="0.99777094"
                           z3="3.70972"
                           zFract="0.5122137"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16419"
                           xFract="0.98918416"
                           y3="1.68774"
                           yFract="0.23303202"
                           z3="5.42354"
                           zFract="0.74884667"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84144"
                           xFract="0.2542539"
                           y3="7.11851"
                           yFract="0.98287696"
                           z3="5.37169"
                           zFract="0.74168757"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83164"
                           xFract="0.25290078"
                           y3="1.94581"
                           yFract="0.26866463"
                           z3="3.75861"
                           zFract="0.51896411"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17491"
                           xFract="0.9906643"
                           y3="3.56291"
                           yFract="0.49194314"
                           z3="0.06122"
                           zFract="0.00845285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08113"
                           xFract="0.0112019"
                           y3="5.4358"
                           yFract="0.75053945"
                           z3="1.77641"
                           zFract="0.24527499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91984"
                           xFract="0.26507886"
                           y3="3.62784"
                           yFract="0.50090825"
                           z3="1.77487"
                           zFract="0.24506236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89858"
                           xFract="0.26214342"
                           y3="5.40725"
                           yFract="0.74659746"
                           z3="7.16777"
                           zFract="0.98967846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08341"
                           xFract="0.0115167"
                           y3="3.62479"
                           yFract="0.50048712"
                           z3="3.61391"
                           zFract="0.49898488"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22682"
                           xFract="0.9978317"
                           y3="5.45048"
                           yFract="0.75256637"
                           z3="5.51919"
                           zFract="0.76205339"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67562"
                           xFract="0.23135857"
                           y3="3.62916"
                           yFract="0.5010905"
                           z3="5.53286"
                           zFract="0.76394086"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85606"
                           xFract="0.25627254"
                           y3="5.42359"
                           yFract="0.74885358"
                           z3="3.54818"
                           zFract="0.48990932"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54328"
                           xFract="0.48923276"
                           y3="0.01207"
                           yFract="0.00166655"
                           z3="7.22419"
                           zFract="0.99746856"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51191"
                           xFract="0.4849014"
                           y3="1.70099"
                           yFract="0.23486149"
                           z3="1.80093"
                           zFract="0.24866055"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47165"
                           xFract="0.75548938"
                           y3="0.0475"
                           yFract="0.00655849"
                           z3="1.85909"
                           zFract="0.2566909"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41171"
                           xFract="0.74721326"
                           y3="1.85619"
                           yFract="0.25629049"
                           z3="0.04565"
                           zFract="0.00630305"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65259"
                           xFract="0.50432556"
                           y3="0.01602"
                           yFract="0.00221194"
                           z3="3.64299"
                           zFract="0.50300006"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5528"
                           xFract="0.49054722"
                           y3="1.8516"
                           yFract="0.25565673"
                           z3="5.40824"
                           zFract="0.74673415"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34078"
                           xFract="0.73741972"
                           y3="0.05149"
                           yFract="0.0071094"
                           z3="5.55064"
                           zFract="0.7663958"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35922"
                           xFract="0.73996579"
                           y3="1.82484"
                           yFract="0.25196189"
                           z3="3.64014"
                           zFract="0.50260655"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59612"
                           xFract="0.49652856"
                           y3="3.64184"
                           yFract="0.50284127"
                           z3="7.23208"
                           zFract="0.99855796"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66674"
                           xFract="0.5062793"
                           y3="5.52602"
                           yFract="0.76299644"
                           z3="1.74268"
                           zFract="0.24061777"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37152"
                           xFract="0.74166409"
                           y3="3.54081"
                           yFract="0.48889172"
                           z3="1.73416"
                           zFract="0.23944139"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35786"
                           xFract="0.73977801"
                           y3="5.2598"
                           yFract="0.72623853"
                           z3="0.03386"
                           zFract="0.00467517"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6693"
                           xFract="0.50663277"
                           y3="3.73464"
                           yFract="0.51565449"
                           z3="3.48839"
                           zFract="0.48165391"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5795"
                           xFract="0.49423378"
                           y3="5.47901"
                           yFract="0.7565056"
                           z3="5.35801"
                           zFract="0.73979872"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48448"
                           xFract="0.75726087"
                           y3="3.64134"
                           yFract="0.50277224"
                           z3="5.44586"
                           zFract="0.75192847"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45802"
                           xFract="0.75360744"
                           y3="5.46796"
                           yFract="0.75497989"
                           z3="3.56605"
                           zFract="0.49237669"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2;;s1s5;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s5s7s10s11s13s15;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s18s19s21s22s23;s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s24s26s27;s7s12s15s16s25s29;s6s14s22s24s25s29s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.320">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12824"
                           xFract="0.01770653"
                           y3="7.1624"
                           yFract="0.98893701"
                           z3="0.04886"
                           zFract="0.00674627"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.21197"
                           xFract="0.02926742"
                           y3="1.96368"
                           yFract="0.271132"
                           z3="1.91182"
                           zFract="0.26397151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73093"
                           xFract="0.23899541"
                           y3="0.0350"
                           yFract="0.00483257"
                           z3="1.76171"
                           zFract="0.24324531"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74607"
                           xFract="0.24108584"
                           y3="1.67935"
                           yFract="0.23187358"
                           z3="7.12724"
                           zFract="0.98408234"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04655"
                           xFract="0.00642732"
                           y3="7.23147"
                           yFract="0.99847374"
                           z3="3.7084"
                           zFract="0.51203144"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16008"
                           xFract="0.98861668"
                           y3="1.68559"
                           yFract="0.23273516"
                           z3="5.42053"
                           zFract="0.74843107"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84762"
                           xFract="0.2551072"
                           y3="7.1164"
                           yFract="0.98258563"
                           z3="5.37454"
                           zFract="0.74208108"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83937"
                           xFract="0.25396809"
                           y3="1.95043"
                           yFract="0.26930252"
                           z3="3.75937"
                           zFract="0.51906904"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16922"
                           xFract="0.98987867"
                           y3="3.56927"
                           yFract="0.49282129"
                           z3="0.06611"
                           zFract="0.00912803"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08468"
                           xFract="0.01169206"
                           y3="5.4386"
                           yFract="0.75092606"
                           z3="1.77753"
                           zFract="0.24542963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92248"
                           xFract="0.26544337"
                           y3="3.64341"
                           yFract="0.50305805"
                           z3="1.77968"
                           zFract="0.24572649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90687"
                           xFract="0.26328805"
                           y3="5.41146"
                           yFract="0.74717875"
                           z3="7.16139"
                           zFract="0.98879755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09103"
                           xFract="0.01256882"
                           y3="3.62761"
                           yFract="0.50087649"
                           z3="3.61883"
                           zFract="0.49966421"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23023"
                           xFract="0.99830253"
                           y3="5.44998"
                           yFract="0.75249733"
                           z3="5.51956"
                           zFract="0.76210448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67182"
                           xFract="0.23083389"
                           y3="3.63671"
                           yFract="0.50213296"
                           z3="5.52353"
                           zFract="0.76265263"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85927"
                           xFract="0.25671575"
                           y3="5.40972"
                           yFract="0.7469385"
                           z3="3.55832"
                           zFract="0.49130938"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54208"
                           xFract="0.48906707"
                           y3="0.01596"
                           yFract="0.00220365"
                           z3="7.22905"
                           zFract="0.9981396"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51172"
                           xFract="0.48487516"
                           y3="1.69237"
                           yFract="0.2336713"
                           z3="1.79099"
                           zFract="0.2472881"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46558"
                           xFract="0.75465128"
                           y3="0.0406"
                           yFract="0.00560578"
                           z3="1.86538"
                           zFract="0.25755938"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39699"
                           xFract="0.74518082"
                           y3="1.85054"
                           yFract="0.25551037"
                           z3="0.0469"
                           zFract="0.00647564"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65606"
                           xFract="0.50480468"
                           y3="0.01743"
                           yFract="0.00240662"
                           z3="3.6341"
                           zFract="0.50177259"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55136"
                           xFract="0.49034839"
                           y3="1.84343"
                           yFract="0.25452867"
                           z3="5.40911"
                           zFract="0.74685427"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34541"
                           xFract="0.738059"
                           y3="0.0525"
                           yFract="0.00724885"
                           z3="5.55782"
                           zFract="0.76738717"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34999"
                           xFract="0.73869137"
                           y3="1.82608"
                           yFract="0.2521331"
                           z3="3.63431"
                           zFract="0.50180158"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58417"
                           xFract="0.49487858"
                           y3="3.63343"
                           yFract="0.50168008"
                           z3="7.23195"
                           zFract="0.99854001"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67403"
                           xFract="0.50728586"
                           y3="5.52819"
                           yFract="0.76329606"
                           z3="1.74008"
                           zFract="0.24025878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35997"
                           xFract="0.74006935"
                           y3="3.54655"
                           yFract="0.48968426"
                           z3="1.72749"
                           zFract="0.23852044"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35441"
                           xFract="0.73930166"
                           y3="5.26051"
                           yFract="0.72633656"
                           z3="0.03856"
                           zFract="0.00532411"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6661"
                           xFract="0.50619094"
                           y3="3.72898"
                           yFract="0.51487299"
                           z3="3.48787"
                           zFract="0.48158211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57626"
                           xFract="0.49378642"
                           y3="5.48433"
                           yFract="0.75724016"
                           z3="5.35419"
                           zFract="0.73927128"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49005"
                           xFract="0.75802994"
                           y3="3.64116"
                           yFract="0.50274738"
                           z3="5.4552"
                           zFract="0.75321808"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46722"
                           xFract="0.75487772"
                           y3="5.46467"
                           yFract="0.75452563"
                           z3="3.55996"
                           zFract="0.49153582"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2;;s1s5;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s5s7s10s11s13s15;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s18s19s21s22s23;s4s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s24s26s27;s7s12s15s16s25s29;s6s14s22s24s25s29s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.321">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13336"
                           xFract="0.01841347"
                           y3="7.16002"
                           yFract="0.98860839"
                           z3="0.04906"
                           zFract="0.00677388"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.21524"
                           xFract="0.02971892"
                           y3="1.9706"
                           yFract="0.27208747"
                           z3="1.92942"
                           zFract="0.2664016"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72448"
                           xFract="0.23810484"
                           y3="0.02627"
                           yFract="0.00362719"
                           z3="1.75464"
                           zFract="0.24226913"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74071"
                           xFract="0.24034577"
                           y3="1.67822"
                           yFract="0.23171756"
                           z3="7.11716"
                           zFract="0.98269056"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05461"
                           xFract="0.00754019"
                           y3="7.23672"
                           yFract="0.99919862"
                           z3="3.70621"
                           zFract="0.51172906"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15606"
                           xFract="0.98806162"
                           y3="1.68415"
                           yFract="0.23253634"
                           z3="5.41769"
                           zFract="0.74803894"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85362"
                           xFract="0.25593564"
                           y3="7.11528"
                           yFract="0.98243099"
                           z3="5.37744"
                           zFract="0.74248149"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8475"
                           xFract="0.25509063"
                           y3="1.95427"
                           yFract="0.26983273"
                           z3="3.75947"
                           zFract="0.51908285"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16423"
                           xFract="0.98918968"
                           y3="3.57605"
                           yFract="0.49375742"
                           z3="0.07085"
                           zFract="0.0097825"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08774"
                           xFract="0.01211456"
                           y3="5.44104"
                           yFract="0.75126296"
                           z3="1.77893"
                           zFract="0.24562293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92487"
                           xFract="0.26577337"
                           y3="3.65976"
                           yFract="0.50531555"
                           z3="1.78438"
                           zFract="0.24637543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91481"
                           xFract="0.26438435"
                           y3="5.41581"
                           yFract="0.74777937"
                           z3="7.15569"
                           zFract="0.98801053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09785"
                           xFract="0.01351048"
                           y3="3.63119"
                           yFract="0.50137079"
                           z3="3.6242"
                           zFract="0.50040566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23332"
                           xFract="0.99872917"
                           y3="5.44941"
                           yFract="0.75241863"
                           z3="5.51944"
                           zFract="0.76208791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66858"
                           xFract="0.23038653"
                           y3="3.6444"
                           yFract="0.50319474"
                           z3="5.51353"
                           zFract="0.7612719"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86225"
                           xFract="0.25712721"
                           y3="5.39555"
                           yFract="0.744982"
                           z3="3.56895"
                           zFract="0.4927771"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54162"
                           xFract="0.48900356"
                           y3="0.01993"
                           yFract="0.0027518"
                           z3="7.23406"
                           zFract="0.99883135"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51196"
                           xFract="0.4849083"
                           y3="1.68421"
                           yFract="0.23254462"
                           z3="1.78085"
                           zFract="0.24588804"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4598"
                           xFract="0.75385321"
                           y3="0.03357"
                           yFract="0.00463512"
                           z3="1.87122"
                           zFract="0.25836573"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38183"
                           xFract="0.74308763"
                           y3="1.84384"
                           yFract="0.25458528"
                           z3="0.04795"
                           zFract="0.00662062"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65928"
                           xFract="0.50524927"
                           y3="0.01885"
                           yFract="0.00260268"
                           z3="3.62464"
                           zFract="0.50046641"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55054"
                           xFract="0.49023517"
                           y3="1.83526"
                           yFract="0.25340061"
                           z3="5.4104"
                           zFract="0.74703239"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35065"
                           xFract="0.7387825"
                           y3="0.05285"
                           yFract="0.00729718"
                           z3="5.56486"
                           zFract="0.76835921"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34103"
                           xFract="0.73745424"
                           y3="1.82757"
                           yFract="0.25233883"
                           z3="3.62813"
                           zFract="0.50094829"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5716"
                           xFract="0.493143"
                           y3="3.62396"
                           yFract="0.50037252"
                           z3="7.23133"
                           zFract="0.99845441"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6811"
                           xFract="0.50826204"
                           y3="5.53033"
                           yFract="0.76359153"
                           z3="1.73797"
                           zFract="0.23996745"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34846"
                           xFract="0.73848012"
                           y3="3.55266"
                           yFract="0.49052789"
                           z3="1.7219"
                           zFract="0.23774861"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35155"
                           xFract="0.73890677"
                           y3="5.26308"
                           yFract="0.72669141"
                           z3="0.04294"
                           zFract="0.00592887"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66284"
                           xFract="0.50574082"
                           y3="3.72249"
                           yFract="0.5139769"
                           z3="3.48838"
                           zFract="0.48165253"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57397"
                           xFract="0.49347023"
                           y3="5.48876"
                           yFract="0.75785182"
                           z3="5.35046"
                           zFract="0.73875627"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49534"
                           xFract="0.75876034"
                           y3="3.64072"
                           yFract="0.50268663"
                           z3="5.46415"
                           zFract="0.75445383"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47704"
                           xFract="0.7562336"
                           y3="5.46103"
                           yFract="0.75402305"
                           z3="3.55409"
                           zFract="0.49072533"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2;;s1s5;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s5s7s10s11s13s15;s4;s3s8s11;s18;s9s18s19;s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s18s19s21s22s23;s4s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s24s26s27;s7s12s15s16s25s29;s6s14s22s24s25s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.322">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13675"
                           xFract="0.01888154"
                           y3="7.15793"
                           yFract="0.98831982"
                           z3="0.04867"
                           zFract="0.00672003"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.21723"
                           xFract="0.02999369"
                           y3="1.97649"
                           yFract="0.27290072"
                           z3="1.94698"
                           zFract="0.26882617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71866"
                           xFract="0.23730125"
                           y3="0.01689"
                           yFract="0.00233206"
                           z3="1.74859"
                           zFract="0.24143379"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73539"
                           xFract="0.23961122"
                           y3="1.67837"
                           yFract="0.23173827"
                           z3="7.10718"
                           zFract="0.98131259"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06255"
                           xFract="0.00863649"
                           y3="7.24206"
                           yFract="0.99993593"
                           z3="3.70314"
                           zFract="0.51130517"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15216"
                           xFract="0.98752313"
                           y3="1.68347"
                           yFract="0.23244245"
                           z3="5.41505"
                           zFract="0.74767443"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85936"
                           xFract="0.25672818"
                           y3="7.11525"
                           yFract="0.98242684"
                           z3="5.38028"
                           zFract="0.74287362"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85602"
                           xFract="0.25626701"
                           y3="1.95722"
                           yFract="0.27024004"
                           z3="3.7589"
                           zFract="0.51900415"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1600"
                           xFract="0.98860563"
                           y3="3.58312"
                           yFract="0.4947336"
                           z3="0.07544"
                           zFract="0.01041626"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09027"
                           xFract="0.01246389"
                           y3="5.44307"
                           yFract="0.75154325"
                           z3="1.78063"
                           zFract="0.24585766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92696"
                           xFract="0.26606194"
                           y3="3.67671"
                           yFract="0.50765589"
                           z3="1.78889"
                           zFract="0.24699815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.92231"
                           xFract="0.2654199"
                           y3="5.42022"
                           yFract="0.74838827"
                           z3="7.15077"
                           zFract="0.98733121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10369"
                           xFract="0.01431683"
                           y3="3.63552"
                           yFract="0.50196865"
                           z3="3.62997"
                           zFract="0.50120234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23605"
                           xFract="0.99910611"
                           y3="5.44881"
                           yFract="0.75233579"
                           z3="5.51881"
                           zFract="0.76200093"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66597"
                           xFract="0.23002616"
                           y3="3.65215"
                           yFract="0.50426481"
                           z3="5.50303"
                           zFract="0.75982213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86495"
                           xFract="0.25750001"
                           y3="5.38129"
                           yFract="0.74301307"
                           z3="3.57997"
                           zFract="0.49429867"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54194"
                           xFract="0.48904774"
                           y3="0.02389"
                           yFract="0.00329857"
                           z3="7.23915"
                           zFract="0.99953414"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51254"
                           xFract="0.48498838"
                           y3="1.67665"
                           yFract="0.23150079"
                           z3="1.77058"
                           zFract="0.24447002"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45442"
                           xFract="0.75311038"
                           y3="0.02649"
                           yFract="0.00365756"
                           z3="1.87654"
                           zFract="0.25910028"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36641"
                           xFract="0.74095854"
                           y3="1.83617"
                           yFract="0.25352626"
                           z3="0.0488"
                           zFract="0.00673798"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6622"
                           xFract="0.50565245"
                           y3="0.02021"
                           yFract="0.00279046"
                           z3="3.6147"
                           zFract="0.49909396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5504"
                           xFract="0.49021584"
                           y3="1.82715"
                           yFract="0.25228083"
                           z3="5.41213"
                           zFract="0.74727126"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35647"
                           xFract="0.73958609"
                           y3="0.05249"
                           yFract="0.00724747"
                           z3="5.57165"
                           zFract="0.76929673"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33242"
                           xFract="0.73626542"
                           y3="1.82935"
                           yFract="0.2525846"
                           z3="3.62164"
                           zFract="0.50005219"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5585"
                           xFract="0.49133424"
                           y3="3.61349"
                           yFract="0.49892689"
                           z3="7.23015"
                           zFract="0.99829148"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68783"
                           xFract="0.50919127"
                           y3="5.53241"
                           yFract="0.76387873"
                           z3="1.73642"
                           zFract="0.23975343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33707"
                           xFract="0.73690746"
                           y3="3.55903"
                           yFract="0.49140742"
                           z3="1.71746"
                           zFract="0.23713556"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34929"
                           xFract="0.73859472"
                           y3="5.26755"
                           yFract="0.7273086"
                           z3="0.04687"
                           zFract="0.0064715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65962"
                           xFract="0.50529622"
                           y3="3.71521"
                           yFract="0.51297172"
                           z3="3.48998"
                           zFract="0.48187345"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5728"
                           xFract="0.49330869"
                           y3="5.49221"
                           yFract="0.75832817"
                           z3="5.34684"
                           zFract="0.73825644"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50025"
                           xFract="0.75943828"
                           y3="3.63999"
                           yFract="0.50258584"
                           z3="5.47261"
                           zFract="0.75562194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48739"
                           xFract="0.75766266"
                           y3="5.45699"
                           yFract="0.75346523"
                           z3="3.54855"
                           zFract="0.48996041"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
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                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
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                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2;;s1s5;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s5s7s10s11s13s15;s4;s3s8s11;s18;s9s18s19;s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s18s19s21s22s23;s4s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s24s26s27;s7s12s15s16s25s29;s6s14s22s24s25s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.323">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13825"
                           xFract="0.01908865"
                           y3="7.15615"
                           yFract="0.98807405"
                           z3="0.0476"
                           zFract="0.00657229"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.21793"
                           xFract="0.03009034"
                           y3="1.98132"
                           yFract="0.27356761"
                           z3="1.96432"
                           zFract="0.27122036"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71359"
                           xFract="0.23660122"
                           y3="0.00695"
                           yFract="0.00095961"
                           z3="1.74369"
                           zFract="0.24075723"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73009"
                           xFract="0.23887943"
                           y3="1.67989"
                           yFract="0.23194814"
                           z3="7.09741"
                           zFract="0.97996361"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07033"
                           xFract="0.0097107"
                           y3="0.00491"
                           yFract="0.00067794"
                           z3="3.6992"
                           zFract="0.51076117"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1484"
                           xFract="0.98700398"
                           y3="1.6836"
                           yFract="0.2324604"
                           z3="5.41264"
                           zFract="0.74734167"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86475"
                           xFract="0.25747239"
                           y3="7.11636"
                           yFract="0.98258011"
                           z3="5.3830"
                           zFract="0.74324918"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86487"
                           xFract="0.25748896"
                           y3="1.95924"
                           yFract="0.27051895"
                           z3="3.75763"
                           zFract="0.5188288"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15663"
                           xFract="0.98814032"
                           y3="3.59038"
                           yFract="0.49573602"
                           z3="0.07988"
                           zFract="0.0110293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0922"
                           xFract="0.01273037"
                           y3="5.44465"
                           yFract="0.7517614"
                           z3="1.78263"
                           zFract="0.24613381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9287"
                           xFract="0.26630219"
                           y3="3.69411"
                           yFract="0.51005837"
                           z3="1.79313"
                           zFract="0.24758358"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.9293"
                           xFract="0.26638503"
                           y3="5.42463"
                           yFract="0.74899717"
                           z3="7.1467"
                           zFract="0.98676925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10842"
                           xFract="0.01496992"
                           y3="3.64059"
                           yFract="0.50266868"
                           z3="3.63612"
                           zFract="0.50205149"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23835"
                           xFract="0.99942368"
                           y3="5.44824"
                           yFract="0.75225709"
                           z3="5.51767"
                           zFract="0.76184352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66405"
                           xFract="0.22976106"
                           y3="3.65985"
                           yFract="0.50532798"
                           z3="5.49218"
                           zFract="0.75832403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86736"
                           xFract="0.25783277"
                           y3="5.36716"
                           yFract="0.74106209"
                           z3="3.59133"
                           zFract="0.49586719"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54305"
                           xFract="0.489201"
                           y3="0.02778"
                           yFract="0.00383568"
                           z3="0.00169"
                           zFract="0.00023334"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51336"
                           xFract="0.4851016"
                           y3="1.66983"
                           yFract="0.23055913"
                           z3="1.76031"
                           zFract="0.24305201"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44959"
                           xFract="0.75244349"
                           y3="0.01944"
                           yFract="0.00268415"
                           z3="1.88124"
                           zFract="0.25974923"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35091"
                           xFract="0.7388184"
                           y3="1.82762"
                           yFract="0.25234573"
                           z3="0.04948"
                           zFract="0.00683187"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66472"
                           xFract="0.50600039"
                           y3="0.02145"
                           yFract="0.00296167"
                           z3="3.6044"
                           zFract="0.49767181"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55099"
                           xFract="0.49029731"
                           y3="1.81916"
                           yFract="0.25117763"
                           z3="5.41427"
                           zFract="0.74756673"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36282"
                           xFract="0.74046286"
                           y3="0.05133"
                           yFract="0.00708731"
                           z3="5.5781"
                           zFract="0.7701873"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32427"
                           xFract="0.73514013"
                           y3="1.83142"
                           yFract="0.25287041"
                           z3="3.61489"
                           zFract="0.4991202"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54496"
                           xFract="0.48946472"
                           y3="3.6021"
                           yFract="0.49735424"
                           z3="7.22837"
                           zFract="0.99804571"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69408"
                           xFract="0.51005423"
                           y3="5.53437"
                           yFract="0.76414935"
                           z3="1.73552"
                           zFract="0.23962917"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32587"
                           xFract="0.73536104"
                           y3="3.56556"
                           yFract="0.49230903"
                           z3="1.71422"
                           zFract="0.2366882"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34764"
                           xFract="0.7383669"
                           y3="5.27393"
                           yFract="0.72818951"
                           z3="0.05024"
                           zFract="0.00693681"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65654"
                           xFract="0.50487095"
                           y3="3.70719"
                           yFract="0.51186437"
                           z3="3.4927"
                           zFract="0.48224901"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57292"
                           xFract="0.49332526"
                           y3="5.49461"
                           yFract="0.75865955"
                           z3="5.34335"
                           zFract="0.73777457"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50472"
                           xFract="0.76005547"
                           y3="3.63897"
                           yFract="0.502445"
                           z3="5.48051"
                           zFract="0.75671272"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4982"
                           xFract="0.75915523"
                           y3="5.45255"
                           yFract="0.75285218"
                           z3="3.54343"
                           zFract="0.48925347"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;;s2s5;;s1;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s7s10s11s13s15;s3;s3s8s11s17;s17s18;s9s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s18s19s21s22s23;s4s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s24s26s27;s7s12s15s16s25s29;s6s14s22s24s25s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.324">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13778"
                           xFract="0.01902375"
                           y3="7.15469"
                           yFract="0.98787246"
                           z3="0.04584"
                           zFract="0.00632929"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.21734"
                           xFract="0.03000888"
                           y3="1.98505"
                           yFract="0.27408263"
                           z3="1.98123"
                           zFract="0.27355519"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70939"
                           xFract="0.23602131"
                           y3="7.23911"
                           yFract="0.99952862"
                           z3="1.74002"
                           zFract="0.2402505"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7248"
                           xFract="0.23814902"
                           y3="1.6828"
                           yFract="0.23234994"
                           z3="7.08798"
                           zFract="0.97866158"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0779"
                           xFract="0.01075592"
                           y3="0.01028"
                           yFract="0.00141939"
                           z3="3.6944"
                           zFract="0.51009841"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14482"
                           xFract="0.98650968"
                           y3="1.6846"
                           yFract="0.23259847"
                           z3="5.41045"
                           zFract="0.74703929"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86975"
                           xFract="0.25816276"
                           y3="7.11865"
                           yFract="0.98289629"
                           z3="5.38549"
                           zFract="0.74359298"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87401"
                           xFract="0.25875095"
                           y3="1.96025"
                           yFract="0.27065841"
                           z3="3.75564"
                           zFract="0.51855403"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15414"
                           xFract="0.98779652"
                           y3="3.59771"
                           yFract="0.4967481"
                           z3="0.08419"
                           zFract="0.0116244"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0935"
                           xFract="0.01290986"
                           y3="5.44574"
                           yFract="0.7519119"
                           z3="1.78493"
                           zFract="0.24645138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93004"
                           xFract="0.26648721"
                           y3="3.71179"
                           yFract="0.51249951"
                           z3="1.79704"
                           zFract="0.24812344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.93572"
                           xFract="0.26727147"
                           y3="5.42897"
                           yFract="0.74959641"
                           z3="7.14352"
                           zFract="0.98633018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11191"
                           xFract="0.0154518"
                           y3="3.64635"
                           yFract="0.50346399"
                           z3="3.6426"
                           zFract="0.50294621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24017"
                           xFract="0.99967498"
                           y3="5.44775"
                           yFract="0.75218943"
                           z3="5.51601"
                           zFract="0.76161432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6629"
                           xFract="0.22960228"
                           y3="3.66739"
                           yFract="0.50636905"
                           z3="5.48114"
                           zFract="0.7567997"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86944"
                           xFract="0.25811996"
                           y3="5.35339"
                           yFract="0.73916082"
                           z3="3.60293"
                           zFract="0.49746884"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54494"
                           xFract="0.48946196"
                           y3="0.03149"
                           yFract="0.00434793"
                           z3="0.00664"
                           zFract="0.00091681"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51431"
                           xFract="0.48523277"
                           y3="1.66387"
                           yFract="0.22973621"
                           z3="1.75016"
                           zFract="0.24165056"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44544"
                           xFract="0.75187048"
                           y3="0.0125"
                           yFract="0.00172592"
                           z3="1.88523"
                           zFract="0.26030014"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33553"
                           xFract="0.73669483"
                           y3="1.81831"
                           yFract="0.25106027"
                           z3="0.0500"
                           zFract="0.00690367"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6668"
                           xFract="0.50628759"
                           y3="0.0225"
                           yFract="0.00310665"
                           z3="3.59386"
                           zFract="0.49621651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55236"
                           xFract="0.49048647"
                           y3="1.81134"
                           yFract="0.25009789"
                           z3="5.41681"
                           zFract="0.74791744"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36964"
                           xFract="0.74140452"
                           y3="0.04933"
                           yFract="0.00681116"
                           z3="5.58411"
                           zFract="0.77101712"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31668"
                           xFract="0.73409215"
                           y3="1.83381"
                           yFract="0.2532004"
                           z3="3.60795"
                           zFract="0.49816197"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53112"
                           xFract="0.48755379"
                           y3="3.58989"
                           yFract="0.49566836"
                           z3="7.22596"
                           zFract="0.99771295"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69971"
                           xFract="0.51083158"
                           y3="5.53614"
                           yFract="0.76439374"
                           z3="1.73534"
                           zFract="0.23960431"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31495"
                           xFract="0.73385328"
                           y3="3.57216"
                           yFract="0.49322032"
                           z3="1.71219"
                           zFract="0.23640792"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34659"
                           xFract="0.73822192"
                           y3="5.28219"
                           yFract="0.72933"
                           z3="0.05296"
                           zFract="0.00731237"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65368"
                           xFract="0.50447606"
                           y3="3.69851"
                           yFract="0.51066589"
                           z3="3.49659"
                           zFract="0.48278611"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57445"
                           xFract="0.49353651"
                           y3="5.49592"
                           yFract="0.75884043"
                           z3="5.34003"
                           zFract="0.73731616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50866"
                           xFract="0.76059948"
                           y3="3.63766"
                           yFract="0.50226413"
                           z3="5.48778"
                           zFract="0.75771651"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50938"
                           xFract="0.76069889"
                           y3="5.4477"
                           yFract="0.75218253"
                           z3="3.53884"
                           zFract="0.48861971"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2s5;;s1s3;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s3s7s10s11s13s15;;s8s11s17;s17s18;s9s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s18s19s21s22s23;s4s12s15s22;s3s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s18s24s26s27;s7s12s15s16s25s29;s6s14s22s24s25s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.325">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13526"
                           xFract="0.01867581"
                           y3="7.15359"
                           yFract="0.98772058"
                           z3="0.04334"
                           zFract="0.0059841"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.21548"
                           xFract="0.02975206"
                           y3="1.98765"
                           yFract="0.27444162"
                           z3="1.99752"
                           zFract="0.2758044"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70615"
                           xFract="0.23557395"
                           y3="7.22845"
                           yFract="0.99805675"
                           z3="1.73764"
                           zFract="0.23992188"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71951"
                           xFract="0.23741861"
                           y3="1.68715"
                           yFract="0.23295056"
                           z3="7.0790"
                           zFract="0.97742168"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08524"
                           xFract="0.01176938"
                           y3="0.01558"
                           yFract="0.00215118"
                           z3="3.68878"
                           zFract="0.50932244"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14143"
                           xFract="0.98604161"
                           y3="1.68649"
                           yFract="0.23285943"
                           z3="5.40848"
                           zFract="0.74676729"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87428"
                           xFract="0.25878823"
                           y3="7.12214"
                           yFract="0.98337817"
                           z3="5.3877"
                           zFract="0.74389812"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88336"
                           xFract="0.26004194"
                           y3="1.96022"
                           yFract="0.27065426"
                           z3="3.75292"
                           zFract="0.51817847"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15259"
                           xFract="0.98758251"
                           y3="3.60502"
                           yFract="0.49775741"
                           z3="0.08836"
                           zFract="0.01220017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09413"
                           xFract="0.01299685"
                           y3="5.4463"
                           yFract="0.75198922"
                           z3="1.78752"
                           zFract="0.24680899"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93094"
                           xFract="0.26661147"
                           y3="3.72954"
                           yFract="0.51495031"
                           z3="1.80056"
                           zFract="0.24860946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94151"
                           xFract="0.26807091"
                           y3="5.43319"
                           yFract="0.75017908"
                           z3="7.14129"
                           zFract="0.98602228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11403"
                           xFract="0.01574451"
                           y3="3.65274"
                           yFract="0.50434627"
                           z3="3.64935"
                           zFract="0.50387821"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24147"
                           xFract="0.99985447"
                           y3="5.4474"
                           yFract="0.7521411"
                           z3="5.51386"
                           zFract="0.76131746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66259"
                           xFract="0.22955947"
                           y3="3.67467"
                           yFract="0.50737422"
                           z3="5.47011"
                           zFract="0.75527675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8712"
                           xFract="0.25836297"
                           y3="5.34023"
                           yFract="0.73734378"
                           z3="3.61469"
                           zFract="0.49909258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54759"
                           xFract="0.48982786"
                           y3="0.03493"
                           yFract="0.0048229"
                           z3="0.01137"
                           zFract="0.00156989"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51529"
                           xFract="0.48536808"
                           y3="1.65891"
                           yFract="0.22905136"
                           z3="1.74025"
                           zFract="0.24028226"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44209"
                           xFract="0.75140793"
                           y3="0.00576"
                           yFract="0.0007953"
                           z3="1.88847"
                           zFract="0.2607475"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32047"
                           xFract="0.73461545"
                           y3="1.80839"
                           yFract="0.24969058"
                           z3="0.05038"
                           zFract="0.00695614"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66836"
                           xFract="0.50650298"
                           y3="0.02329"
                           yFract="0.00321573"
                           z3="3.58322"
                           zFract="0.49474741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55453"
                           xFract="0.49078609"
                           y3="1.80373"
                           yFract="0.24904716"
                           z3="5.4197"
                           zFract="0.74831647"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37689"
                           xFract="0.74240555"
                           y3="0.04644"
                           yFract="0.00641213"
                           z3="5.58958"
                           zFract="0.77177238"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30974"
                           xFract="0.73313392"
                           y3="1.83649"
                           yFract="0.25357044"
                           z3="3.60086"
                           zFract="0.49718303"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5171"
                           xFract="0.485618"
                           y3="3.57699"
                           yFract="0.49388721"
                           z3="7.2229"
                           zFract="0.99729045"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70461"
                           xFract="0.51150814"
                           y3="5.53768"
                           yFract="0.76460637"
                           z3="1.73593"
                           zFract="0.23968578"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30439"
                           xFract="0.73239523"
                           y3="3.57874"
                           yFract="0.49412884"
                           z3="1.71136"
                           zFract="0.23629331"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34615"
                           xFract="0.73816117"
                           y3="5.29229"
                           yFract="0.73072454"
                           z3="0.05492"
                           zFract="0.00758299"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65113"
                           xFract="0.50412398"
                           y3="3.68924"
                           yFract="0.50938595"
                           z3="3.50166"
                           zFract="0.48348614"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57753"
                           xFract="0.49396177"
                           y3="5.49612"
                           yFract="0.75886804"
                           z3="5.33688"
                           zFract="0.73688123"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51201"
                           xFract="0.76106203"
                           y3="3.63606"
                           yFract="0.50204321"
                           z3="5.49439"
                           zFract="0.75862917"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52082"
                           xFract="0.76227845"
                           y3="5.44243"
                           yFract="0.75145488"
                           z3="3.53486"
                           zFract="0.48807018"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2s5;;s1s3;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s3s7s10s11s13s15;;s8s11s17;s17s18;s9s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s18s19s21s22s23;s4s12s15s22;s3s11s16;s9s18s20s24s26;s9s26s27;s8s11s16s24s26s27;s7s12s15s16s29;s6s14s22s24s25s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.326">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.13067"
                           xFract="0.01804205"
                           y3="7.15288"
                           yFract="0.98762255"
                           z3="0.04012"
                           zFract="0.00553951"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.21237"
                           xFract="0.02932265"
                           y3="1.98913"
                           yFract="0.27464597"
                           z3="2.01303"
                           zFract="0.27794592"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70396"
                           xFract="0.23527157"
                           y3="7.21763"
                           yFract="0.9965628"
                           z3="1.73656"
                           zFract="0.23977276"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71421"
                           xFract="0.23668682"
                           y3="1.6929"
                           yFract="0.23374448"
                           z3="7.07061"
                           zFract="0.97626325"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09229"
                           xFract="0.0127428"
                           y3="0.02076"
                           yFract="0.0028664"
                           z3="3.6824"
                           zFract="0.50844153"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13824"
                           xFract="0.98560115"
                           y3="1.6893"
                           yFract="0.23324741"
                           z3="5.40673"
                           zFract="0.74652566"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87832"
                           xFract="0.25934605"
                           y3="7.12679"
                           yFract="0.98402021"
                           z3="5.38954"
                           zFract="0.74415218"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89287"
                           xFract="0.26135502"
                           y3="1.9591"
                           yFract="0.27049962"
                           z3="3.74949"
                           zFract="0.51770488"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1520"
                           xFract="0.98750104"
                           y3="3.6122"
                           yFract="0.49874878"
                           z3="0.0924"
                           zFract="0.01275798"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09404"
                           xFract="0.01298442"
                           y3="5.44631"
                           yFract="0.7519906"
                           z3="1.79038"
                           zFract="0.24720388"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93133"
                           xFract="0.26666532"
                           y3="3.74719"
                           yFract="0.51738731"
                           z3="1.80364"
                           zFract="0.24903473"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94661"
                           xFract="0.26877508"
                           y3="5.43725"
                           yFract="0.75073966"
                           z3="7.14002"
                           zFract="0.98584692"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11468"
                           xFract="0.01583426"
                           y3="3.65966"
                           yFract="0.50530174"
                           z3="3.65628"
                           zFract="0.50483505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24224"
                           xFract="0.99996079"
                           y3="5.44726"
                           yFract="0.75212177"
                           z3="5.51122"
                           zFract="0.76095295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66319"
                           xFract="0.22964232"
                           y3="3.68157"
                           yFract="0.50832693"
                           z3="5.45926"
                           zFract="0.75377866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87262"
                           xFract="0.25855903"
                           y3="5.32793"
                           yFract="0.73564547"
                           z3="3.62652"
                           zFract="0.50072599"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55095"
                           xFract="0.49029178"
                           y3="0.03798"
                           yFract="0.00524403"
                           z3="0.01578"
                           zFract="0.0021788"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51618"
                           xFract="0.48549097"
                           y3="1.65506"
                           yFract="0.22851978"
                           z3="1.73073"
                           zFract="0.2389678"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43967"
                           xFract="0.7510738"
                           y3="7.24183"
                           yFract="0.99990418"
                           z3="1.89088"
                           zFract="0.26108025"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.30596"
                           xFract="0.732612"
                           y3="1.79803"
                           yFract="0.24826014"
                           z3="0.05065"
                           zFract="0.00699342"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66933"
                           xFract="0.50663691"
                           y3="0.02377"
                           yFract="0.00328201"
                           z3="3.57263"
                           zFract="0.49328521"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55752"
                           xFract="0.49119892"
                           y3="1.79637"
                           yFract="0.24803094"
                           z3="5.42288"
                           zFract="0.74875554"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38452"
                           xFract="0.74345905"
                           y3="0.04262"
                           yFract="0.00588469"
                           z3="5.5944"
                           zFract="0.7724379"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30354"
                           xFract="0.73227786"
                           y3="1.83946"
                           yFract="0.25398052"
                           z3="3.59369"
                           zFract="0.49619304"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50304"
                           xFract="0.48367669"
                           y3="3.56353"
                           yFract="0.49202875"
                           z3="7.21919"
                           zFract="0.9967782"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70868"
                           xFract="0.5120701"
                           y3="5.53891"
                           yFract="0.7647762"
                           z3="1.73736"
                           zFract="0.23988322"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29424"
                           xFract="0.73099378"
                           y3="3.58521"
                           yFract="0.49502218"
                           z3="1.71166"
                           zFract="0.23633474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3463"
                           xFract="0.73818188"
                           y3="5.30414"
                           yFract="0.73236071"
                           z3="0.05607"
                           zFract="0.00774178"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64897"
                           xFract="0.50382574"
                           y3="3.67947"
                           yFract="0.50803698"
                           z3="3.50791"
                           zFract="0.4843491"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58221"
                           xFract="0.49460796"
                           y3="5.49522"
                           yFract="0.75874377"
                           z3="5.33395"
                           zFract="0.73647668"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5147"
                           xFract="0.76143345"
                           y3="3.63418"
                           yFract="0.50178363"
                           z3="5.50029"
                           zFract="0.75944381"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53242"
                           xFract="0.76388011"
                           y3="5.43676"
                           yFract="0.750672"
                           z3="3.53158"
                           zFract="0.4876173"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2s5;;s1s3;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s3s7s10s11s13s15;;s8s11s17;;s9s17s18;s8s18;s4s8s15s21;s6s21s22;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s16s22s24s26s27;s7s12s15s16s29;s6s14s22s24s25s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.327">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.12404"
                           xFract="0.01712663"
                           y3="7.15259"
                           yFract="0.98758251"
                           z3="0.0362"
                           zFract="0.00499826"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.20804"
                           xFract="0.02872479"
                           y3="1.98951"
                           yFract="0.27469843"
                           z3="2.0276"
                           zFract="0.27995765"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70288"
                           xFract="0.23512245"
                           y3="7.20677"
                           yFract="0.99506332"
                           z3="1.73676"
                           zFract="0.23980038"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70888"
                           xFract="0.23595089"
                           y3="1.70001"
                           yFract="0.23472618"
                           z3="7.06292"
                           zFract="0.97520146"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09903"
                           xFract="0.01367341"
                           y3="0.0258"
                           yFract="0.00356229"
                           z3="3.67532"
                           zFract="0.50746397"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13529"
                           xFract="0.98519384"
                           y3="1.69302"
                           yFract="0.23376105"
                           z3="5.40518"
                           zFract="0.74631164"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88184"
                           xFract="0.25983207"
                           y3="7.13258"
                           yFract="0.98481966"
                           z3="5.39097"
                           zFract="0.74434962"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90244"
                           xFract="0.26267638"
                           y3="1.95689"
                           yFract="0.27019448"
                           z3="3.74535"
                           zFract="0.51713325"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15235"
                           xFract="0.98754937"
                           y3="3.61917"
                           yFract="0.49971115"
                           z3="0.09632"
                           zFract="0.01329923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09321"
                           xFract="0.01286982"
                           y3="5.44576"
                           yFract="0.75191466"
                           z3="1.79349"
                           zFract="0.24763328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9312"
                           xFract="0.26664737"
                           y3="3.76453"
                           yFract="0.5197815"
                           z3="1.80623"
                           zFract="0.24939234"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.95099"
                           xFract="0.26937985"
                           y3="5.44109"
                           yFract="0.75126986"
                           z3="7.1397"
                           zFract="0.98580274"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11378"
                           xFract="0.01570999"
                           y3="3.66701"
                           yFract="0.50631658"
                           z3="3.66333"
                           zFract="0.50580847"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24244"
                           xFract="0.9999884"
                           y3="5.44737"
                           yFract="0.75213696"
                           z3="5.50814"
                           zFract="0.76052768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66475"
                           xFract="0.22985771"
                           y3="3.68797"
                           yFract="0.5092106"
                           z3="5.44879"
                           zFract="0.75233303"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87372"
                           xFract="0.25871091"
                           y3="5.31673"
                           yFract="0.73409905"
                           z3="3.63833"
                           zFract="0.50235664"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55493"
                           xFract="0.49084131"
                           y3="0.04053"
                           yFract="0.00559612"
                           z3="0.01977"
                           zFract="0.00272971"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51688"
                           xFract="0.48558762"
                           y3="1.65242"
                           yFract="0.22815527"
                           z3="1.72173"
                           zFract="0.23772514"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43826"
                           xFract="0.75087911"
                           y3="7.23573"
                           yFract="0.99906193"
                           z3="1.89242"
                           zFract="0.26129289"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29221"
                           xFract="0.73071349"
                           y3="1.78738"
                           yFract="0.24678966"
                           z3="0.05082"
                           zFract="0.00701689"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66969"
                           xFract="0.50668662"
                           y3="0.02389"
                           yFract="0.00329857"
                           z3="3.56221"
                           zFract="0.49184649"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56135"
                           xFract="0.49172775"
                           y3="1.78927"
                           yFract="0.24705061"
                           z3="5.4263"
                           zFract="0.74922776"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39247"
                           xFract="0.74455673"
                           y3="0.03786"
                           yFract="0.00522746"
                           z3="5.59847"
                           zFract="0.77299985"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29816"
                           xFract="0.73153503"
                           y3="1.84269"
                           yFract="0.2544265"
                           z3="3.58649"
                           zFract="0.49519891"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48907"
                           xFract="0.4817478"
                           y3="3.54965"
                           yFract="0.49011229"
                           z3="7.21485"
                           zFract="0.99617896"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71182"
                           xFract="0.51250365"
                           y3="5.53979"
                           yFract="0.76489771"
                           z3="1.73965"
                           zFract="0.24019941"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28459"
                           xFract="0.72966137"
                           y3="3.59149"
                           yFract="0.49588928"
                           z3="1.71301"
                           zFract="0.23652114"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34703"
                           xFract="0.73828268"
                           y3="5.31761"
                           yFract="0.73422056"
                           z3="0.05634"
                           zFract="0.00777906"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64725"
                           xFract="0.50358825"
                           y3="3.66929"
                           yFract="0.50663139"
                           z3="3.51534"
                           zFract="0.48537499"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58855"
                           xFract="0.49548334"
                           y3="5.49323"
                           yFract="0.75846901"
                           z3="5.33127"
                           zFract="0.73610664"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51666"
                           xFract="0.76170407"
                           y3="3.63202"
                           yFract="0.50148539"
                           z3="5.50549"
                           zFract="0.76016179"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54404"
                           xFract="0.76548452"
                           y3="5.43072"
                           yFract="0.74983804"
                           z3="3.52908"
                           zFract="0.48727212"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2s5;;s1s3;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s3s7s10s11s13s15;;s8s11s17;;s9s17s18;s8s18;s4s8s15s21;s6s21s22;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s16s22s24s26s27;s7s12s15s16s29;s6s14s22s24s25s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.328">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11545"
                           xFract="0.01594058"
                           y3="7.15273"
                           yFract="0.98760184"
                           z3="0.03164"
                           zFract="0.00436864"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.20255"
                           xFract="0.02796677"
                           y3="1.98883"
                           yFract="0.27460454"
                           z3="2.04109"
                           zFract="0.28182026"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70291"
                           xFract="0.23512659"
                           y3="7.1960"
                           yFract="0.99357627"
                           z3="1.73821"
                           zFract="0.24000059"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70351"
                           xFract="0.23520944"
                           y3="1.7084"
                           yFract="0.23588462"
                           z3="7.05605"
                           zFract="0.9742529"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10541"
                           xFract="0.01455432"
                           y3="0.03063"
                           yFract="0.00422919"
                           z3="3.66763"
                           zFract="0.50640219"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13258"
                           xFract="0.98481966"
                           y3="1.69766"
                           yFract="0.23440171"
                           z3="5.40379"
                           zFract="0.74611972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88482"
                           xFract="0.26024353"
                           y3="7.13943"
                           yFract="0.98576546"
                           z3="5.39196"
                           zFract="0.74448631"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91197"
                           xFract="0.26399222"
                           y3="1.95358"
                           yFract="0.26973746"
                           z3="3.74051"
                           zFract="0.51646498"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15365"
                           xFract="0.98772886"
                           y3="3.62585"
                           yFract="0.50063348"
                           z3="0.10013"
                           zFract="0.01382529"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09162"
                           xFract="0.01265029"
                           y3="5.44466"
                           yFract="0.75176278"
                           z3="1.7968"
                           zFract="0.24809031"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93053"
                           xFract="0.26655486"
                           y3="3.78139"
                           yFract="0.52210942"
                           z3="1.80831"
                           zFract="0.24967953"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.95462"
                           xFract="0.26988105"
                           y3="5.44471"
                           yFract="0.75176969"
                           z3="7.14029"
                           zFract="0.9858842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11128"
                           xFract="0.01536481"
                           y3="3.67466"
                           yFract="0.50737284"
                           z3="3.67038"
                           zFract="0.50678189"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2421"
                           xFract="0.99994146"
                           y3="5.44777"
                           yFract="0.75219219"
                           z3="5.50463"
                           zFract="0.76004305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66732"
                           xFract="0.23021256"
                           y3="3.69376"
                           yFract="0.51001005"
                           z3="5.43888"
                           zFract="0.75096472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87452"
                           xFract="0.25882137"
                           y3="5.30687"
                           yFract="0.73273765"
                           z3="3.6500"
                           zFract="0.50396795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55947"
                           xFract="0.49146817"
                           y3="0.04245"
                           yFract="0.00586122"
                           z3="0.02325"
                           zFract="0.00321021"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51727"
                           xFract="0.48564147"
                           y3="1.65109"
                           yFract="0.22797163"
                           z3="1.71341"
                           zFract="0.23657636"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43797"
                           xFract="0.75083907"
                           y3="7.23006"
                           yFract="0.99827905"
                           z3="1.89308"
                           zFract="0.26138401"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.27944"
                           xFract="0.72895029"
                           y3="1.77663"
                           yFract="0.24530537"
                           z3="0.0509"
                           zFract="0.00702794"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66939"
                           xFract="0.5066452"
                           y3="0.02361"
                           yFract="0.00325991"
                           z3="3.5521"
                           zFract="0.49045057"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56603"
                           xFract="0.49237393"
                           y3="1.78246"
                           yFract="0.24611033"
                           z3="5.42989"
                           zFract="0.74972344"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40067"
                           xFract="0.74568893"
                           y3="0.03217"
                           yFract="0.00444182"
                           z3="5.60167"
                           zFract="0.77344169"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29366"
                           xFract="0.7309137"
                           y3="1.84614"
                           yFract="0.25490285"
                           z3="3.57932"
                           zFract="0.49420892"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47533"
                           xFract="0.47985067"
                           y3="3.53551"
                           yFract="0.48815993"
                           z3="7.2099"
                           zFract="0.99549549"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71397"
                           xFract="0.51280051"
                           y3="5.54025"
                           yFract="0.76496122"
                           z3="1.74282"
                           zFract="0.2406371"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2755"
                           xFract="0.72840628"
                           y3="3.59752"
                           yFract="0.49672186"
                           z3="1.71531"
                           zFract="0.2368387"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34833"
                           xFract="0.73846217"
                           y3="5.33257"
                           yFract="0.73628613"
                           z3="0.05572"
                           zFract="0.00769345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64603"
                           xFract="0.5034198"
                           y3="3.65882"
                           yFract="0.50518576"
                           z3="3.52391"
                           zFract="0.48655828"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59655"
                           xFract="0.49658793"
                           y3="5.49021"
                           yFract="0.75805203"
                           z3="5.32888"
                           zFract="0.73577664"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51785"
                           xFract="0.76186838"
                           y3="3.62961"
                           yFract="0.50115264"
                           z3="5.50998"
                           zFract="0.76078174"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55556"
                           xFract="0.76707512"
                           y3="5.42436"
                           yFract="0.74895989"
                           z3="3.52742"
                           zFract="0.48704291"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
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                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2s5;;s1s3;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s7s10s11s13s15;;s8s11s17;;s9s17s18;s8s18;s4s8s21;s6s21s22;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s16s22s24s26s27;s7s12s15s16s29;s6s14s22s24s25s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.329">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10503"
                           xFract="0.01450185"
                           y3="7.15335"
                           yFract="0.98768744"
                           z3="0.02653"
                           zFract="0.00366309"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19593"
                           xFract="0.02705272"
                           y3="1.98714"
                           yFract="0.2743712"
                           z3="2.05336"
                           zFract="0.28351442"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70408"
                           xFract="0.23528814"
                           y3="7.18544"
                           yFract="0.99211822"
                           z3="1.74082"
                           zFract="0.24036096"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69808"
                           xFract="0.2344597"
                           y3="1.71796"
                           yFract="0.2372046"
                           z3="7.0501"
                           zFract="0.97343136"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11139"
                           xFract="0.01538"
                           y3="0.03524"
                           yFract="0.00486571"
                           z3="3.65943"
                           zFract="0.50526999"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13012"
                           xFract="0.98448"
                           y3="1.70318"
                           yFract="0.23516387"
                           z3="5.40255"
                           zFract="0.74594851"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88726"
                           xFract="0.26058043"
                           y3="7.14725"
                           yFract="0.98684519"
                           z3="5.39247"
                           zFract="0.74455673"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92136"
                           xFract="0.26528873"
                           y3="1.94919"
                           yFract="0.26913131"
                           z3="3.73501"
                           zFract="0.51570557"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15586"
                           xFract="0.98803401"
                           y3="3.63216"
                           yFract="0.50150472"
                           z3="0.10381"
                           zFract="0.0143334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08926"
                           xFract="0.01232443"
                           y3="5.44302"
                           yFract="0.75153634"
                           z3="1.80029"
                           zFract="0.24857218"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92931"
                           xFract="0.26638641"
                           y3="3.79756"
                           yFract="0.52434207"
                           z3="1.80987"
                           zFract="0.24989493"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.95748"
                           xFract="0.27027594"
                           y3="5.44807"
                           yFract="0.75223361"
                           z3="7.14174"
                           zFract="0.98608441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10716"
                           xFract="0.01479595"
                           y3="3.68244"
                           yFract="0.50844706"
                           z3="3.67735"
                           zFract="0.50774426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24121"
                           xFract="0.99981857"
                           y3="5.4485"
                           yFract="0.75229299"
                           z3="5.50074"
                           zFract="0.75950594"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67092"
                           xFract="0.23070963"
                           y3="3.69882"
                           yFract="0.5107087"
                           z3="5.42973"
                           zFract="0.74970135"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87503"
                           xFract="0.25889179"
                           y3="5.29858"
                           yFract="0.73159302"
                           z3="3.66144"
                           zFract="0.50554751"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56443"
                           xFract="0.49215301"
                           y3="0.04365"
                           yFract="0.0060269"
                           z3="0.02612"
                           zFract="0.00360648"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51728"
                           xFract="0.48564285"
                           y3="1.65114"
                           yFract="0.22797853"
                           z3="1.70589"
                           zFract="0.23553805"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43885"
                           xFract="0.75096058"
                           y3="7.22488"
                           yFract="0.99756383"
                           z3="1.89285"
                           zFract="0.26135226"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26788"
                           xFract="0.72735417"
                           y3="1.76596"
                           yFract="0.24383212"
                           z3="0.05091"
                           zFract="0.00702932"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66842"
                           xFract="0.50651127"
                           y3="0.02291"
                           yFract="0.00316326"
                           z3="3.54244"
                           zFract="0.48911678"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57153"
                           xFract="0.49313333"
                           y3="1.77596"
                           yFract="0.24521286"
                           z3="5.43356"
                           zFract="0.75023017"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40906"
                           xFract="0.74684737"
                           y3="0.02557"
                           yFract="0.00353054"
                           z3="5.60389"
                           zFract="0.77374821"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29013"
                           xFract="0.7304263"
                           y3="1.84975"
                           yFract="0.25540129"
                           z3="3.57224"
                           zFract="0.49323137"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.46196"
                           xFract="0.47800463"
                           y3="3.52127"
                           yFract="0.48619376"
                           z3="7.20439"
                           zFract="0.99473471"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71509"
                           xFract="0.51295515"
                           y3="5.54025"
                           yFract="0.76496122"
                           z3="1.74687"
                           zFract="0.2411963"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26703"
                           xFract="0.7272368"
                           y3="3.60322"
                           yFract="0.49750888"
                           z3="1.71843"
                           zFract="0.23726949"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35017"
                           xFract="0.73871623"
                           y3="5.34884"
                           yFract="0.73853259"
                           z3="0.05422"
                           zFract="0.00748634"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64532"
                           xFract="0.50332177"
                           y3="3.64818"
                           yFract="0.50371666"
                           z3="3.53358"
                           zFract="0.48789345"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60617"
                           xFract="0.4979162"
                           y3="5.48621"
                           yFract="0.75749973"
                           z3="5.3268"
                           zFract="0.73548945"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51823"
                           xFract="0.76192084"
                           y3="3.62697"
                           yFract="0.50078812"
                           z3="5.51377"
                           zFract="0.76130504"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.56684"
                           xFract="0.76863259"
                           y3="5.41774"
                           yFract="0.74804585"
                           z3="3.52665"
                           zFract="0.4869366"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2s5;;s1s3;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s7s10s11s13s15;;s8s11s17;;s9s17s18;s8s18;s4s8s21;s6s22;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s16s22s24s26s27;s7s12s15s16s29;s6s14s22s24s25s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.330">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09295"
                           xFract="0.01283392"
                           y3="7.15446"
                           yFract="0.9878407"
                           z3="0.02098"
                           zFract="0.00289678"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18826"
                           xFract="0.0259937"
                           y3="1.98451"
                           yFract="0.27400807"
                           z3="2.06431"
                           zFract="0.28502633"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70636"
                           xFract="0.23560295"
                           y3="7.17521"
                           yFract="0.99070573"
                           z3="1.7445"
                           zFract="0.24086907"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69256"
                           xFract="0.23369753"
                           y3="1.72856"
                           yFract="0.23866818"
                           z3="7.04516"
                           zFract="0.97274928"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11692"
                           xFract="0.01614354"
                           y3="0.03957"
                           yFract="0.00546356"
                           z3="3.65082"
                           zFract="0.50408117"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12791"
                           xFract="0.98417485"
                           y3="1.70956"
                           yFract="0.23604478"
                           z3="5.40141"
                           zFract="0.74579111"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88917"
                           xFract="0.26084415"
                           y3="7.15592"
                           yFract="0.98804229"
                           z3="5.39252"
                           zFract="0.74456364"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93051"
                           xFract="0.2665521"
                           y3="1.94373"
                           yFract="0.26837743"
                           z3="3.72886"
                           zFract="0.51485642"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15894"
                           xFract="0.98845927"
                           y3="3.63806"
                           yFract="0.50231936"
                           z3="0.10736"
                           zFract="0.01482356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08611"
                           xFract="0.0118895"
                           y3="5.44089"
                           yFract="0.75124225"
                           z3="1.80388"
                           zFract="0.24906787"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92753"
                           xFract="0.26614064"
                           y3="3.81287"
                           yFract="0.52645597"
                           z3="1.8109"
                           zFract="0.25003714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.95954"
                           xFract="0.27056037"
                           y3="5.45117"
                           yFract="0.75266164"
                           z3="7.14399"
                           zFract="0.98639507"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10143"
                           xFract="0.01400479"
                           y3="3.6902"
                           yFract="0.5095185"
                           z3="3.68413"
                           zFract="0.5086804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23981"
                           xFract="0.99962527"
                           y3="5.44957"
                           yFract="0.75244072"
                           z3="5.49654"
                           zFract="0.75892603"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67557"
                           xFract="0.23135167"
                           y3="3.70304"
                           yFract="0.51129137"
                           z3="5.42148"
                           zFract="0.74856224"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87531"
                           xFract="0.25893045"
                           y3="5.29204"
                           yFract="0.73069002"
                           z3="3.67255"
                           zFract="0.50708151"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56971"
                           xFract="0.49288204"
                           y3="0.04399"
                           yFract="0.00607385"
                           z3="0.02833"
                           zFract="0.00391162"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5168"
                           xFract="0.48557658"
                           y3="1.65261"
                           yFract="0.2281815"
                           z3="1.69932"
                           zFract="0.23463091"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44095"
                           xFract="0.75125053"
                           y3="7.22024"
                           yFract="0.99692317"
                           z3="1.89173"
                           zFract="0.26119762"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.25775"
                           xFract="0.72595548"
                           y3="1.75555"
                           yFract="0.24239478"
                           z3="0.05087"
                           zFract="0.00702379"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66679"
                           xFract="0.50628621"
                           y3="0.02176"
                           yFract="0.00300448"
                           z3="3.53335"
                           zFract="0.48786169"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57786"
                           xFract="0.49400734"
                           y3="1.76976"
                           yFract="0.2443568"
                           z3="5.43721"
                           zFract="0.75073414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41757"
                           xFract="0.74802237"
                           y3="0.0181"
                           yFract="0.00249913"
                           z3="5.60504"
                           zFract="0.773907"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.2876"
                           xFract="0.73007697"
                           y3="1.85345"
                           yFract="0.25591217"
                           z3="3.56531"
                           zFract="0.49227452"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44908"
                           xFract="0.47622624"
                           y3="3.50713"
                           yFract="0.48424141"
                           z3="7.19837"
                           zFract="0.99390351"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71516"
                           xFract="0.51296482"
                           y3="5.53975"
                           yFract="0.76489218"
                           z3="1.75176"
                           zFract="0.24187148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25924"
                           xFract="0.72616121"
                           y3="3.60857"
                           yFract="0.49824757"
                           z3="1.72223"
                           zFract="0.23779417"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35253"
                           xFract="0.73904208"
                           y3="5.36622"
                           yFract="0.7409323"
                           z3="0.05188"
                           zFract="0.00716325"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64514"
                           xFract="0.50329692"
                           y3="3.63748"
                           yFract="0.50223927"
                           z3="3.54428"
                           zFract="0.48937083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61734"
                           xFract="0.49945848"
                           y3="5.48133"
                           yFract="0.75682594"
                           z3="5.32507"
                           zFract="0.73525058"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51776"
                           xFract="0.76185595"
                           y3="3.62412"
                           yFract="0.50039461"
                           z3="5.5169"
                           zFract="0.76173721"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57772"
                           xFract="0.77013483"
                           y3="5.41094"
                           yFract="0.74710695"
                           z3="3.52682"
                           zFract="0.48696007"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2s5;;s1s3;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s7s10s11s13s15;;s8s11s17;;s9s17s18;s8s18;s4s8s21;s6s22;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s16s22s24s26s27;s7s12s15s16s29;s6s14s22s24s25s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.331">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07942"
                           xFract="0.01096579"
                           y3="7.15611"
                           yFract="0.98806852"
                           z3="0.01511"
                           zFract="0.00208629"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.17959"
                           xFract="0.0247966"
                           y3="1.98102"
                           yFract="0.27352619"
                           z3="2.07383"
                           zFract="0.28634078"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7097"
                           xFract="0.23606411"
                           y3="7.16542"
                           yFract="0.98935399"
                           z3="1.74912"
                           zFract="0.24150697"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68694"
                           xFract="0.23292156"
                           y3="1.74003"
                           yFract="0.24025188"
                           z3="7.04132"
                           zFract="0.97221908"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12197"
                           xFract="0.01684081"
                           y3="0.04361"
                           yFract="0.00602138"
                           z3="3.64194"
                           zFract="0.50285508"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12596"
                           xFract="0.98390561"
                           y3="1.71675"
                           yFract="0.23703753"
                           z3="5.40033"
                           zFract="0.74564199"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89055"
                           xFract="0.26103469"
                           y3="7.16531"
                           yFract="0.9893388"
                           z3="5.39212"
                           zFract="0.74450841"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9393"
                           xFract="0.26776577"
                           y3="1.93724"
                           yFract="0.26748134"
                           z3="3.72213"
                           zFract="0.51392719"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16281"
                           xFract="0.98899362"
                           y3="3.64349"
                           yFract="0.5030691"
                           z3="0.11076"
                           zFract="0.01529301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08219"
                           xFract="0.01134825"
                           y3="5.4383"
                           yFract="0.75088464"
                           z3="1.80753"
                           zFract="0.24957183"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92522"
                           xFract="0.26582169"
                           y3="3.82714"
                           yFract="0.52842628"
                           z3="1.81144"
                           zFract="0.2501117"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.9608"
                           xFract="0.27073435"
                           y3="5.45401"
                           yFract="0.75305377"
                           z3="7.14692"
                           zFract="0.98679963"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09415"
                           xFract="0.01299961"
                           y3="3.69775"
                           yFract="0.51056096"
                           z3="3.69063"
                           zFract="0.50957788"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23796"
                           xFract="0.99936983"
                           y3="5.45101"
                           yFract="0.75263955"
                           z3="5.49207"
                           zFract="0.75830884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68124"
                           xFract="0.23213454"
                           y3="3.70632"
                           yFract="0.51174425"
                           z3="5.4143"
                           zFract="0.74757087"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87537"
                           xFract="0.25893873"
                           y3="5.28744"
                           yFract="0.73005488"
                           z3="3.6832"
                           zFract="0.50855199"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57517"
                           xFract="0.49363592"
                           y3="0.04339"
                           yFract="0.00599101"
                           z3="0.02981"
                           zFract="0.00411597"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51579"
                           xFract="0.48543712"
                           y3="1.65553"
                           yFract="0.22858468"
                           z3="1.69379"
                           zFract="0.23386736"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44427"
                           xFract="0.75170893"
                           y3="7.21619"
                           yFract="0.99636397"
                           z3="1.88976"
                           zFract="0.26092561"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.24925"
                           xFract="0.72478186"
                           y3="1.74557"
                           yFract="0.24101681"
                           z3="0.05079"
                           zFract="0.00701275"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66451"
                           xFract="0.5059714"
                           y3="0.02017"
                           yFract="0.00278494"
                           z3="3.52495"
                           zFract="0.48670187"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58495"
                           xFract="0.49498628"
                           y3="1.76388"
                           yFract="0.24354493"
                           z3="5.44075"
                           zFract="0.75122292"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42612"
                           xFract="0.7492029"
                           y3="0.00986"
                           yFract="0.0013614"
                           z3="5.60498"
                           zFract="0.77389871"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.28612"
                           xFract="0.72987262"
                           y3="1.85716"
                           yFract="0.25642442"
                           z3="3.55857"
                           zFract="0.4913439"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.43685"
                           xFract="0.47453761"
                           y3="3.49326"
                           yFract="0.48232633"
                           z3="7.19191"
                           zFract="0.99301155"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71421"
                           xFract="0.51283365"
                           y3="5.53871"
                           yFract="0.76474859"
                           z3="1.75747"
                           zFract="0.24265988"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25217"
                           xFract="0.72518503"
                           y3="3.61354"
                           yFract="0.4989338"
                           z3="1.72654"
                           zFract="0.23838927"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35537"
                           xFract="0.73943421"
                           y3="5.38447"
                           yFract="0.74345214"
                           z3="0.04877"
                           zFract="0.00673384"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64548"
                           xFract="0.50334386"
                           y3="3.62687"
                           yFract="0.50077432"
                           z3="3.55595"
                           zFract="0.49098215"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62996"
                           xFract="0.50120096"
                           y3="5.47566"
                           yFract="0.75604306"
                           z3="5.32372"
                           zFract="0.73506418"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51642"
                           xFract="0.76167093"
                           y3="3.62111"
                           yFract="0.49997901"
                           z3="5.51941"
                           zFract="0.76208377"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.58804"
                           xFract="0.77155975"
                           y3="5.40405"
                           yFract="0.74615562"
                           z3="3.52795"
                           zFract="0.48711609"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
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                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2s5;;s1s3;s2s8s10;s7;s2s8s10s11;;s4s8s12s13;s7s10s11s13s15;;s8s17;;s17s18;s8s18;s4s8s21;s6s22;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s16s22s24s26s27;s7s12s15s16s29;s6s14s22s24s25s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.332">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06468"
                           xFract="0.00893059"
                           y3="7.1583"
                           yFract="0.9883709"
                           z3="0.00907"
                           zFract="0.00125233"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.17003"
                           xFract="0.02347662"
                           y3="1.97676"
                           yFract="0.272938"
                           z3="2.08183"
                           zFract="0.28744537"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71405"
                           xFract="0.23666473"
                           y3="7.15616"
                           yFract="0.98807543"
                           z3="1.75454"
                           zFract="0.24225532"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68121"
                           xFract="0.2321304"
                           y3="1.7522"
                           yFract="0.24193223"
                           z3="7.03864"
                           zFract="0.97184904"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12649"
                           xFract="0.01746491"
                           y3="0.0473"
                           yFract="0.00653087"
                           z3="3.63291"
                           zFract="0.50160828"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12427"
                           xFract="0.98367227"
                           y3="1.72468"
                           yFract="0.23813245"
                           z3="5.39929"
                           zFract="0.74549839"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89144"
                           xFract="0.26115757"
                           y3="7.17529"
                           yFract="0.99071677"
                           z3="5.39129"
                           zFract="0.74439381"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94762"
                           xFract="0.26891454"
                           y3="1.92979"
                           yFract="0.26645269"
                           z3="3.71484"
                           zFract="0.51292063"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16741"
                           xFract="0.98962875"
                           y3="3.64844"
                           yFract="0.50375256"
                           z3="0.11399"
                           zFract="0.01573899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07753"
                           xFract="0.01070483"
                           y3="5.43532"
                           yFract="0.75047318"
                           z3="1.81117"
                           zFract="0.25007442"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92239"
                           xFract="0.26543095"
                           y3="3.8402"
                           yFract="0.53022952"
                           z3="1.81152"
                           zFract="0.25012275"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.96126"
                           xFract="0.27079786"
                           y3="5.4566"
                           yFract="0.75341138"
                           z3="7.15044"
                           zFract="0.98728565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08542"
                           xFract="0.01179423"
                           y3="3.70492"
                           yFract="0.51155095"
                           z3="3.69677"
                           zFract="0.51042565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23571"
                           xFract="0.99905917"
                           y3="5.45279"
                           yFract="0.75288532"
                           z3="5.4874"
                           zFract="0.75766404"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6879"
                           xFract="0.23305411"
                           y3="3.70857"
                           yFract="0.51205491"
                           z3="5.40828"
                           zFract="0.74673967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87526"
                           xFract="0.25892355"
                           y3="5.28491"
                           yFract="0.72970556"
                           z3="3.6933"
                           zFract="0.50994653"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58067"
                           xFract="0.49439532"
                           y3="0.04178"
                           yFract="0.00576871"
                           z3="0.03055"
                           zFract="0.00421814"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51419"
                           xFract="0.4852162"
                           y3="1.6599"
                           yFract="0.22918806"
                           z3="1.68941"
                           zFract="0.2332626"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44878"
                           xFract="0.75233165"
                           y3="7.21278"
                           yFract="0.99589314"
                           z3="1.88699"
                           zFract="0.26054315"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.24258"
                           xFract="0.72386091"
                           y3="1.7362"
                           yFract="0.23972306"
                           z3="0.05068"
                           zFract="0.00699756"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66162"
                           xFract="0.50557237"
                           y3="0.01815"
                           yFract="0.00250603"
                           z3="3.51734"
                           zFract="0.48565113"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59276"
                           xFract="0.49606463"
                           y3="1.7583"
                           yFract="0.24277448"
                           z3="5.44407"
                           zFract="0.75168132"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43466"
                           xFract="0.75038205"
                           y3="0.00094"
                           yFract="0.00012979"
                           z3="5.60362"
                           zFract="0.77371093"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.28573"
                           xFract="0.72981878"
                           y3="1.8608"
                           yFract="0.25692701"
                           z3="3.55209"
                           zFract="0.49044919"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.42541"
                           xFract="0.47295805"
                           y3="3.47985"
                           yFract="0.48047476"
                           z3="7.18512"
                           zFract="0.99207403"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71227"
                           xFract="0.51256579"
                           y3="5.53713"
                           yFract="0.76453043"
                           z3="1.76393"
                           zFract="0.24355183"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24588"
                           xFract="0.72431655"
                           y3="3.61809"
                           yFract="0.49956203"
                           z3="1.73121"
                           zFract="0.23903407"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35865"
                           xFract="0.73988709"
                           y3="5.40335"
                           yFract="0.74605897"
                           z3="0.04496"
                           zFract="0.00620778"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6463"
                           xFract="0.50345708"
                           y3="3.61649"
                           yFract="0.49934111"
                           z3="3.56847"
                           zFract="0.49271083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64388"
                           xFract="0.50312294"
                           y3="5.46929"
                           yFract="0.75516353"
                           z3="5.32277"
                           zFract="0.73493302"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51421"
                           xFract="0.76136579"
                           y3="3.61795"
                           yFract="0.4995427"
                           z3="5.52135"
                           zFract="0.76235163"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.59762"
                           xFract="0.77288249"
                           y3="5.39719"
                           yFract="0.74520844"
                           z3="3.53004"
                           zFract="0.48740467"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2s5;;s1s3;s2s10;s7;s2s8s10s11;;s4s8s12s13;s7s10s11s13s15;;s8s17;;s17s18;s8s18;s4s8s21;s6s22;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s15s16s22s24s26s27;s7s12s15s16s29;s6s14s22s24s25s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.333">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04901"
                           xFract="0.00676698"
                           y3="7.16106"
                           yFract="0.98875199"
                           z3="0.00301"
                           zFract="0.0004156"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.15965"
                           xFract="0.02204342"
                           y3="1.97185"
                           yFract="0.27226006"
                           z3="2.08824"
                           zFract="0.28833042"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7193"
                           xFract="0.23738962"
                           y3="7.14753"
                           yFract="0.98688385"
                           z3="1.76059"
                           zFract="0.24309067"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67534"
                           xFract="0.23131991"
                           y3="1.76486"
                           yFract="0.24368024"
                           z3="7.03718"
                           zFract="0.97164745"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13044"
                           xFract="0.0180103"
                           y3="0.05061"
                           yFract="0.0069879"
                           z3="3.62388"
                           zFract="0.50036148"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12285"
                           xFract="0.9834762"
                           y3="1.73326"
                           yFract="0.23931712"
                           z3="5.39824"
                           zFract="0.74535342"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89185"
                           xFract="0.26121418"
                           y3="7.1857"
                           yFract="0.99215412"
                           z3="5.39007"
                           zFract="0.74422536"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95536"
                           xFract="0.26998323"
                           y3="1.92145"
                           yFract="0.26530116"
                           z3="3.70707"
                           zFract="0.5118478"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17264"
                           xFract="0.99035088"
                           y3="3.65286"
                           yFract="0.50436284"
                           z3="0.1170"
                           zFract="0.01615459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07215"
                           xFract="0.009962"
                           y3="5.43201"
                           yFract="0.75001615"
                           z3="1.81473"
                           zFract="0.25056596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91908"
                           xFract="0.26497392"
                           y3="3.85188"
                           yFract="0.53184221"
                           z3="1.81119"
                           zFract="0.25007718"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.96091"
                           xFract="0.27074953"
                           y3="5.45896"
                           yFract="0.75373723"
                           z3="7.15441"
                           zFract="0.9878338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07539"
                           xFract="0.01040935"
                           y3="3.71151"
                           yFract="0.51246085"
                           z3="3.70245"
                           zFract="0.5112099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23314"
                           xFract="0.99870432"
                           y3="5.4549"
                           yFract="0.75317665"
                           z3="5.4826"
                           zFract="0.75700129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69546"
                           xFract="0.23409795"
                           y3="3.70972"
                           yFract="0.5122137"
                           z3="5.4035"
                           zFract="0.74607968"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87501"
                           xFract="0.25888903"
                           y3="5.28453"
                           yFract="0.72965309"
                           z3="3.70275"
                           zFract="0.51125133"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58607"
                           xFract="0.49514092"
                           y3="0.0391"
                           yFract="0.00539867"
                           z3="0.03052"
                           zFract="0.004214"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51198"
                           xFract="0.48491106"
                           y3="1.66567"
                           yFract="0.22998474"
                           z3="1.68621"
                           zFract="0.23282077"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45444"
                           xFract="0.75311314"
                           y3="7.21002"
                           yFract="0.99551206"
                           z3="1.88351"
                           zFract="0.26006265"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.2379"
                           xFract="0.72321472"
                           y3="1.72758"
                           yFract="0.23853287"
                           z3="0.05057"
                           zFract="0.00698237"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65819"
                           xFract="0.50509877"
                           y3="0.01571"
                           yFract="0.00216913"
                           z3="3.51062"
                           zFract="0.48472328"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60123"
                           xFract="0.49723411"
                           y3="1.75301"
                           yFract="0.24204407"
                           z3="5.44709"
                           zFract="0.7520983"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44307"
                           xFract="0.75154325"
                           y3="7.2340"
                           yFract="0.99882306"
                           z3="5.60086"
                           zFract="0.77332985"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.28643"
                           xFract="0.72991543"
                           y3="1.86426"
                           yFract="0.25740474"
                           z3="3.54591"
                           zFract="0.48959589"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4149"
                           xFract="0.47150689"
                           y3="3.4671"
                           yFract="0.47871433"
                           z3="7.17807"
                           zFract="0.99110062"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70943"
                           xFract="0.51217366"
                           y3="5.53498"
                           yFract="0.76423357"
                           z3="1.77108"
                           zFract="0.24453906"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2404"
                           xFract="0.72355991"
                           y3="3.62221"
                           yFract="0.50013089"
                           z3="1.73608"
                           zFract="0.23970649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36232"
                           xFract="0.74039382"
                           y3="5.42258"
                           yFract="0.74871412"
                           z3="0.04057"
                           zFract="0.00560164"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64757"
                           xFract="0.50363244"
                           y3="3.60648"
                           yFract="0.497959"
                           z3="3.58175"
                           zFract="0.49454444"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65892"
                           xFract="0.50519957"
                           y3="5.46234"
                           yFract="0.75420392"
                           z3="5.32226"
                           zFract="0.7348626"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51114"
                           xFract="0.7609419"
                           y3="3.61471"
                           yFract="0.49909534"
                           z3="5.52279"
                           zFract="0.76255046"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.6063"
                           xFract="0.77408097"
                           y3="5.39047"
                           yFract="0.74428059"
                           z3="3.53307"
                           zFract="0.48782303"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;;;s2s5;;s1s3;s2s10;s7;s2s8s10s11;;s4s8s12s13;s7s10s11s13s15;;s8s17;;s17s18;s8s18;s4s8s21;s14;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s15s16s22s24s26s27;s7s12s15s16s23s29;s6s14s22s24s25s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.334">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03271"
                           xFract="0.00451638"
                           y3="7.1644"
                           yFract="0.98921315"
                           z3="7.2396"
                           zFract="0.99959627"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14857"
                           xFract="0.02051357"
                           y3="1.96639"
                           yFract="0.27150618"
                           z3="2.0930"
                           zFract="0.28898765"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72538"
                           xFract="0.2382291"
                           y3="7.13961"
                           yFract="0.98579031"
                           z3="1.76714"
                           zFract="0.24399505"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66932"
                           xFract="0.23048871"
                           y3="1.7778"
                           yFract="0.24546691"
                           z3="7.03695"
                           zFract="0.9716157"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13378"
                           xFract="0.01847146"
                           y3="0.05351"
                           yFract="0.00738831"
                           z3="3.61499"
                           zFract="0.499134"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1217"
                           xFract="0.98331742"
                           y3="1.7424"
                           yFract="0.24057911"
                           z3="5.39714"
                           zFract="0.74520153"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89181"
                           xFract="0.26120866"
                           y3="7.19639"
                           yFract="0.99363012"
                           z3="5.38853"
                           zFract="0.74401272"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96241"
                           xFract="0.27095664"
                           y3="1.91231"
                           yFract="0.26403917"
                           z3="3.69887"
                           zFract="0.5107156"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1784"
                           xFract="0.99114618"
                           y3="3.65677"
                           yFract="0.50490271"
                           z3="0.11976"
                           zFract="0.01653567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06612"
                           xFract="0.00912941"
                           y3="5.42846"
                           yFract="0.74952599"
                           z3="1.81814"
                           zFract="0.25103679"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91534"
                           xFract="0.26445753"
                           y3="3.86205"
                           yFract="0.53324642"
                           z3="1.81053"
                           zFract="0.24998605"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.95977"
                           xFract="0.27059213"
                           y3="5.4611"
                           yFract="0.75403271"
                           z3="7.15871"
                           zFract="0.98842752"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06426"
                           xFract="0.0088726"
                           y3="3.71736"
                           yFract="0.51326858"
                           z3="3.70763"
                           zFract="0.51192512"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23036"
                           xFract="0.99832048"
                           y3="5.45732"
                           yFract="0.75351079"
                           z3="5.47775"
                           zFract="0.75633163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70382"
                           xFract="0.23525224"
                           y3="3.70973"
                           yFract="0.51221508"
                           z3="5.39999"
                           zFract="0.74559504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87466"
                           xFract="0.2588407"
                           y3="5.28635"
                           yFract="0.72990438"
                           z3="3.71144"
                           zFract="0.51245118"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59123"
                           xFract="0.49585338"
                           y3="0.03537"
                           yFract="0.00488366"
                           z3="0.02976"
                           zFract="0.00410906"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50913"
                           xFract="0.48451755"
                           y3="1.67277"
                           yFract="0.23096506"
                           z3="1.68422"
                           zFract="0.232546"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46116"
                           xFract="0.75404099"
                           y3="7.20794"
                           yFract="0.99522487"
                           z3="1.8794"
                           zFract="0.25949517"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.23533"
                           xFract="0.72285988"
                           y3="1.71984"
                           yFract="0.23746418"
                           z3="0.05046"
                           zFract="0.00696718"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6543"
                           xFract="0.50456167"
                           y3="0.01289"
                           yFract="0.00177977"
                           z3="3.50486"
                           zFract="0.48392798"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61028"
                           xFract="0.49848368"
                           y3="1.74799"
                           yFract="0.24135094"
                           z3="5.44969"
                           zFract="0.75245729"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45128"
                           xFract="0.75267683"
                           y3="7.22416"
                           yFract="0.99746442"
                           z3="5.59659"
                           zFract="0.77274028"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.28823"
                           xFract="0.73016396"
                           y3="1.86745"
                           yFract="0.25784519"
                           z3="3.54009"
                           zFract="0.48879231"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.40547"
                           xFract="0.47020486"
                           y3="3.45519"
                           yFract="0.47706987"
                           z3="7.17089"
                           zFract="0.99010925"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70577"
                           xFract="0.51166831"
                           y3="5.53229"
                           yFract="0.76386216"
                           z3="1.77882"
                           zFract="0.24560775"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23576"
                           xFract="0.72291925"
                           y3="3.6259"
                           yFract="0.50064038"
                           z3="1.7410"
                           zFract="0.24038581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36632"
                           xFract="0.74094611"
                           y3="5.44186"
                           yFract="0.75137618"
                           z3="0.03575"
                           zFract="0.00493612"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64921"
                           xFract="0.50385888"
                           y3="3.59698"
                           yFract="0.4966473"
                           z3="3.59567"
                           zFract="0.49646643"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67489"
                           xFract="0.5074046"
                           y3="5.45492"
                           yFract="0.75317942"
                           z3="5.32219"
                           zFract="0.73485293"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50723"
                           xFract="0.76040204"
                           y3="3.61141"
                           yFract="0.4986397"
                           z3="5.5238"
                           zFract="0.76268991"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.61387"
                           xFract="0.77512619"
                           y3="5.38403"
                           yFract="0.74339139"
                           z3="3.53703"
                           zFract="0.4883698"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s1;s2s5;;s3;s2s10;s1s7;s2s8s10s11;;s4s8s12s13;s7s10s11s13s15;;s8s17;;s17s18;s8s18;s4s8s21;s14;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s15s16s22s24s26s27;s7s12s15s16s23s29;s6s14s22s24s25s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.335">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0161"
                           xFract="0.00222298"
                           y3="7.16833"
                           yFract="0.98975578"
                           z3="7.23395"
                           zFract="0.99881616"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13691"
                           xFract="0.01890363"
                           y3="1.96051"
                           yFract="0.2706943"
                           z3="2.09606"
                           zFract="0.28941016"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73216"
                           xFract="0.23916524"
                           y3="7.13244"
                           yFract="0.98480033"
                           z3="1.77402"
                           zFract="0.24494499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66316"
                           xFract="0.22963818"
                           y3="1.7908"
                           yFract="0.24726187"
                           z3="7.03799"
                           zFract="0.97175929"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13647"
                           xFract="0.01884288"
                           y3="0.05596"
                           yFract="0.00772659"
                           z3="3.60641"
                           zFract="0.49794933"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12083"
                           xFract="0.98319729"
                           y3="1.75201"
                           yFract="0.241906"
                           z3="5.39597"
                           zFract="0.74503999"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89135"
                           xFract="0.26114515"
                           y3="7.20723"
                           yFract="0.99512684"
                           z3="5.38673"
                           zFract="0.74376419"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96869"
                           xFract="0.27182375"
                           y3="1.90247"
                           yFract="0.26268052"
                           z3="3.69033"
                           zFract="0.50953645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1846"
                           xFract="0.99200224"
                           y3="3.66014"
                           yFract="0.50536802"
                           z3="0.12224"
                           zFract="0.01687809"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05949"
                           xFract="0.00821399"
                           y3="5.42474"
                           yFract="0.74901236"
                           z3="1.82134"
                           zFract="0.25147863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9112"
                           xFract="0.2638859"
                           y3="3.87059"
                           yFract="0.53442557"
                           z3="1.8096"
                           zFract="0.24985765"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.95785"
                           xFract="0.27032703"
                           y3="5.46304"
                           yFract="0.75430057"
                           z3="7.1632"
                           zFract="0.98904746"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05224"
                           xFract="0.00721296"
                           y3="3.72228"
                           yFract="0.5139479"
                           z3="3.71223"
                           zFract="0.51256026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22747"
                           xFract="0.99792144"
                           y3="5.45998"
                           yFract="0.75387807"
                           z3="5.47293"
                           zFract="0.75566612"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71285"
                           xFract="0.23649904"
                           y3="3.70858"
                           yFract="0.51205629"
                           z3="5.39773"
                           zFract="0.745283"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87422"
                           xFract="0.25877995"
                           y3="5.29034"
                           yFract="0.73045529"
                           z3="3.71932"
                           zFract="0.5135392"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59603"
                           xFract="0.49651613"
                           y3="0.0306"
                           yFract="0.00422505"
                           z3="0.02831"
                           zFract="0.00390886"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50569"
                           xFract="0.48404258"
                           y3="1.6811"
                           yFract="0.23211521"
                           z3="1.68344"
                           zFract="0.2324383"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4688"
                           xFract="0.75509588"
                           y3="7.20654"
                           yFract="0.99503157"
                           z3="1.87476"
                           zFract="0.25885451"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.23494"
                           xFract="0.72280603"
                           y3="1.71311"
                           yFract="0.23653494"
                           z3="0.05038"
                           zFract="0.00695614"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65004"
                           xFract="0.50397348"
                           y3="0.00973"
                           yFract="0.00134345"
                           z3="3.50011"
                           zFract="0.48327213"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6198"
                           xFract="0.49979814"
                           y3="1.74323"
                           yFract="0.24069371"
                           z3="5.45181"
                           zFract="0.75275001"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45918"
                           xFract="0.75376761"
                           y3="7.21413"
                           yFract="0.99607954"
                           z3="5.59072"
                           zFract="0.77192979"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29109"
                           xFract="0.73055885"
                           y3="1.87025"
                           yFract="0.2582318"
                           z3="3.53467"
                           zFract="0.48804395"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.39724"
                           xFract="0.46906852"
                           y3="3.4443"
                           yFract="0.47556625"
                           z3="7.16368"
                           zFract="0.98911374"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70143"
                           xFract="0.51106907"
                           y3="5.52905"
                           yFract="0.7634148"
                           z3="1.78705"
                           zFract="0.24674409"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23198"
                           xFract="0.72239733"
                           y3="3.62916"
                           yFract="0.5010905"
                           z3="1.74582"
                           zFract="0.24105132"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37058"
                           xFract="0.7415343"
                           y3="5.46089"
                           yFract="0.75400371"
                           z3="0.03064"
                           zFract="0.00423057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65118"
                           xFract="0.50413088"
                           y3="3.58811"
                           yFract="0.49542259"
                           z3="3.61008"
                           zFract="0.49845606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69156"
                           xFract="0.50970628"
                           y3="5.44715"
                           yFract="0.75210659"
                           z3="5.32258"
                           zFract="0.73490678"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50252"
                           xFract="0.75975171"
                           y3="3.60809"
                           yFract="0.4981813"
                           z3="5.52445"
                           zFract="0.76277966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62018"
                           xFract="0.77599743"
                           y3="5.37803"
                           yFract="0.74256295"
                           z3="3.54185"
                           zFract="0.48903531"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s1;s2s5;;s3;s2s10;s1s7;s2s8s10s11;;s4s8s12s13;s3s7s10s11s13s15;;s8s17;;s17s18;s8s18;s4s8s21;s14;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s15s16s22s24s26s27;s7s12s15s16s23s29;s6s14s22s24s25s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.336">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24202"
                           xFract="0.99993041"
                           y3="7.17287"
                           yFract="0.99038263"
                           z3="7.2287"
                           zFract="0.99809127"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12479"
                           xFract="0.01723018"
                           y3="1.95434"
                           yFract="0.26984239"
                           z3="2.09738"
                           zFract="0.28959241"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73952"
                           xFract="0.24018146"
                           y3="7.1261"
                           yFract="0.98392494"
                           z3="1.78108"
                           zFract="0.24591979"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65685"
                           xFract="0.22876693"
                           y3="1.80362"
                           yFract="0.24903197"
                           z3="7.04028"
                           zFract="0.97207548"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13848"
                           xFract="0.01912041"
                           y3="0.05793"
                           yFract="0.00799859"
                           z3="3.59827"
                           zFract="0.49682542"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12023"
                           xFract="0.98311445"
                           y3="1.76196"
                           yFract="0.24327983"
                           z3="5.39469"
                           zFract="0.74486325"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8905"
                           xFract="0.26102779"
                           y3="7.21807"
                           yFract="0.99662355"
                           z3="5.38474"
                           zFract="0.74348942"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97408"
                           xFract="0.27256796"
                           y3="1.89207"
                           yFract="0.26124456"
                           z3="3.68152"
                           zFract="0.50832003"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19111"
                           xFract="0.99290109"
                           y3="3.6630"
                           yFract="0.50576291"
                           z3="0.12438"
                           zFract="0.01717357"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05236"
                           xFract="0.00722952"
                           y3="5.42093"
                           yFract="0.7484863"
                           z3="1.82428"
                           zFract="0.25188456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90673"
                           xFract="0.26326872"
                           y3="3.8774"
                           yFract="0.53536585"
                           z3="1.80851"
                           zFract="0.24970715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.95519"
                           xFract="0.26995975"
                           y3="5.4648"
                           yFract="0.75454358"
                           z3="7.16775"
                           zFract="0.9896757"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0396"
                           xFract="0.00546771"
                           y3="3.72613"
                           yFract="0.51447948"
                           z3="3.71623"
                           zFract="0.51311256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22458"
                           xFract="0.99752241"
                           y3="5.46282"
                           yFract="0.7542702"
                           z3="5.4682"
                           zFract="0.75501303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72241"
                           xFract="0.23781903"
                           y3="3.7063"
                           yFract="0.51174149"
                           z3="5.39666"
                           zFract="0.74513526"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87373"
                           xFract="0.25871229"
                           y3="5.29644"
                           yFract="0.73129754"
                           z3="3.7263"
                           zFract="0.51450296"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60038"
                           xFract="0.49711675"
                           y3="0.02488"
                           yFract="0.00343527"
                           z3="0.02622"
                           zFract="0.00362028"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50168"
                           xFract="0.48348891"
                           y3="1.69053"
                           yFract="0.23341725"
                           z3="1.68382"
                           zFract="0.23249077"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47723"
                           xFract="0.75625983"
                           y3="7.2058"
                           yFract="0.99492939"
                           z3="1.86972"
                           zFract="0.25815862"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.23678"
                           xFract="0.72306008"
                           y3="1.70747"
                           yFract="0.23575621"
                           z3="0.05035"
                           zFract="0.006952"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64554"
                           xFract="0.50335215"
                           y3="0.00628"
                           yFract="0.0008671"
                           z3="3.49642"
                           zFract="0.48276264"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62971"
                           xFract="0.50116644"
                           y3="1.73869"
                           yFract="0.24006686"
                           z3="5.45336"
                           zFract="0.75296402"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46668"
                           xFract="0.75480316"
                           y3="7.20411"
                           yFract="0.99469605"
                           z3="5.5832"
                           zFract="0.77089147"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29499"
                           xFract="0.73109734"
                           y3="1.87259"
                           yFract="0.25855489"
                           z3="3.5297"
                           zFract="0.48735772"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.39034"
                           xFract="0.46811581"
                           y3="3.43462"
                           yFract="0.4742297"
                           z3="7.15657"
                           zFract="0.98813204"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69655"
                           xFract="0.51039527"
                           y3="5.5253"
                           yFract="0.76289702"
                           z3="1.79567"
                           zFract="0.24793428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22909"
                           xFract="0.7219983"
                           y3="3.63199"
                           yFract="0.50148125"
                           z3="1.75042"
                           zFract="0.24168646"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37505"
                           xFract="0.74215149"
                           y3="5.47934"
                           yFract="0.75655117"
                           z3="0.0254"
                           zFract="0.00350706"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65338"
                           xFract="0.50443464"
                           y3="3.57999"
                           yFract="0.49430143"
                           z3="3.62484"
                           zFract="0.50049403"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70868"
                           xFract="0.5120701"
                           y3="5.43913"
                           yFract="0.75099924"
                           z3="5.32343"
                           zFract="0.73502414"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49708"
                           xFract="0.75900059"
                           y3="3.60481"
                           yFract="0.49772842"
                           z3="5.52484"
                           zFract="0.76283351"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62504"
                           xFract="0.77666847"
                           y3="5.37261"
                           yFract="0.74181459"
                           z3="3.54746"
                           zFract="0.48980991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;;s2s5;;s3;s2s10;s7;s2s8s10s11;s1;s4s8s12s13;s3s7s10s11s13s15;;s8s17;;s17s18;s8s18;s4s8s21;s1s14;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s15s16s22s24s26s27;s7s12s15s16s23s29;s6s14s22s24s25s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.337">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22574"
                           xFract="0.99768258"
                           y3="7.17801"
                           yFract="0.99109233"
                           z3="7.22397"
                           zFract="0.99743819"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11234"
                           xFract="0.01551117"
                           y3="1.94799"
                           yFract="0.26896563"
                           z3="2.09696"
                           zFract="0.28953442"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74732"
                           xFract="0.24125843"
                           y3="7.12061"
                           yFract="0.98316692"
                           z3="1.78817"
                           zFract="0.24689873"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65041"
                           xFract="0.22787774"
                           y3="1.81604"
                           yFract="0.25074684"
                           z3="7.0438"
                           zFract="0.9725615"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13977"
                           xFract="0.01929852"
                           y3="0.05939"
                           yFract="0.00820018"
                           z3="3.59071"
                           zFract="0.49578158"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11992"
                           xFract="0.98307165"
                           y3="1.77215"
                           yFract="0.2446868"
                           z3="5.3933"
                           zFract="0.74467133"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88927"
                           xFract="0.26085796"
                           y3="7.22878"
                           yFract="0.99810232"
                           z3="5.38265"
                           zFract="0.74320085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97853"
                           xFract="0.27318239"
                           y3="1.88125"
                           yFract="0.25975061"
                           z3="3.67252"
                           zFract="0.50707737"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1978"
                           xFract="0.9938248"
                           y3="3.66536"
                           yFract="0.50608876"
                           z3="0.12616"
                           zFract="0.01741934"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0448"
                           xFract="0.00618569"
                           y3="5.41713"
                           yFract="0.74796162"
                           z3="1.82689"
                           zFract="0.25224494"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90197"
                           xFract="0.26261149"
                           y3="3.88239"
                           yFract="0.53605483"
                           z3="1.80735"
                           zFract="0.24954698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.95179"
                           xFract="0.2694903"
                           y3="5.46639"
                           yFract="0.75476312"
                           z3="7.17224"
                           zFract="0.99029565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02661"
                           xFract="0.00367413"
                           y3="3.72878"
                           yFract="0.51484538"
                           z3="3.71961"
                           zFract="0.51357924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22183"
                           xFract="0.99714271"
                           y3="5.46578"
                           yFract="0.75467889"
                           z3="5.46366"
                           zFract="0.75438618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73233"
                           xFract="0.23918871"
                           y3="3.70294"
                           yFract="0.51127756"
                           z3="5.39666"
                           zFract="0.74513526"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87319"
                           xFract="0.25863773"
                           y3="5.30452"
                           yFract="0.73241318"
                           z3="3.73238"
                           zFract="0.51534244"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6042"
                           xFract="0.49764419"
                           y3="0.01829"
                           yFract="0.00252536"
                           z3="0.02358"
                           zFract="0.00325577"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49718"
                           xFract="0.48286757"
                           y3="1.70091"
                           yFract="0.23485045"
                           z3="1.68527"
                           zFract="0.23269098"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48627"
                           xFract="0.75750802"
                           y3="7.20572"
                           yFract="0.99491835"
                           z3="1.8644"
                           zFract="0.25742407"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.24082"
                           xFract="0.7236179"
                           y3="1.70296"
                           yFract="0.2351335"
                           z3="0.05039"
                           zFract="0.00695752"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64092"
                           xFract="0.50271425"
                           y3="0.0026"
                           yFract="0.00035899"
                           z3="3.49381"
                           zFract="0.48240227"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6399"
                           xFract="0.50257341"
                           y3="1.73435"
                           yFract="0.23946762"
                           z3="5.4543"
                           zFract="0.75309381"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47368"
                           xFract="0.75576967"
                           y3="7.19432"
                           yFract="0.99334431"
                           z3="5.57397"
                           zFract="0.76961706"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29986"
                           xFract="0.73176975"
                           y3="1.87437"
                           yFract="0.25880066"
                           z3="3.52523"
                           zFract="0.48674053"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.38489"
                           xFract="0.46736331"
                           y3="3.42628"
                           yFract="0.47307817"
                           z3="7.14968"
                           zFract="0.98718071"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69126"
                           xFract="0.50966486"
                           y3="5.52107"
                           yFract="0.76231297"
                           z3="1.80454"
                           zFract="0.24915899"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22708"
                           xFract="0.72172077"
                           y3="3.63442"
                           yFract="0.50181677"
                           z3="1.75468"
                           zFract="0.24227465"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37965"
                           xFract="0.74278663"
                           y3="5.49692"
                           yFract="0.7589785"
                           z3="0.02019"
                           zFract="0.0027877"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65575"
                           xFract="0.50476188"
                           y3="3.57271"
                           yFract="0.49329626"
                           z3="3.63979"
                           zFract="0.50255822"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.72601"
                           xFract="0.51446291"
                           y3="5.4310"
                           yFract="0.7498767"
                           z3="5.32472"
                           zFract="0.73520226"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49097"
                           xFract="0.75815696"
                           y3="3.60158"
                           yFract="0.49728244"
                           z3="5.52504"
                           zFract="0.76286112"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62831"
                           xFract="0.77711997"
                           y3="5.36792"
                           yFract="0.74116703"
                           z3="3.55378"
                           zFract="0.49068253"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;;s2s5;;s3;s2s10;s7;s2s8s10s11;s1;s4s8s12s13;s3s7s10s11s13s15;;s8s17;;s17s18;s8s18;s4s8s21;s1s14;s6s18s21s22;s4s12s15s22;s3s11s16s19;s9s18s20s24s26;s9s19s26s27;s8s11s15s16s22s24s26s27;s7s12s15s16s23s29;s6s14s22s24s25s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.338">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2101"
                           xFract="0.99552311"
                           y3="7.18376"
                           yFract="0.99188625"
                           z3="7.21985"
                           zFract="0.99686932"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0997"
                           xFract="0.01376592"
                           y3="1.94158"
                           yFract="0.26808058"
                           z3="2.09479"
                           zFract="0.2892348"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75543"
                           xFract="0.24237821"
                           y3="7.1160"
                           yFract="0.9825304"
                           z3="1.79514"
                           zFract="0.2478611"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64384"
                           xFract="0.2269706"
                           y3="1.82784"
                           yFract="0.25237611"
                           z3="7.04854"
                           zFract="0.97321597"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14035"
                           xFract="0.0193786"
                           y3="0.06034"
                           yFract="0.00833135"
                           z3="3.58384"
                           zFract="0.49483302"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11989"
                           xFract="0.98306751"
                           y3="1.78246"
                           yFract="0.24611033"
                           z3="5.39178"
                           zFract="0.74446146"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88768"
                           xFract="0.26063842"
                           y3="7.23924"
                           yFract="0.99954657"
                           z3="5.38053"
                           zFract="0.74290814"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.98196"
                           xFract="0.27365598"
                           y3="1.87013"
                           yFract="0.25821523"
                           z3="3.66342"
                           zFract="0.5058209"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20457"
                           xFract="0.99475956"
                           y3="3.66724"
                           yFract="0.50634834"
                           z3="0.12751"
                           zFract="0.01760574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03691"
                           xFract="0.00509629"
                           y3="5.41341"
                           yFract="0.74744799"
                           z3="1.82914"
                           zFract="0.2525556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89698"
                           xFract="0.2619225"
                           y3="3.88553"
                           yFract="0.53648838"
                           z3="1.80622"
                           zFract="0.24939096"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94772"
                           xFract="0.26892835"
                           y3="5.46784"
                           yFract="0.75496332"
                           z3="7.17655"
                           zFract="0.99089074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01357"
                           xFract="0.00187366"
                           y3="3.73013"
                           yFract="0.51503178"
                           z3="3.72235"
                           zFract="0.51395757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21935"
                           xFract="0.99680029"
                           y3="5.46877"
                           yFract="0.75509173"
                           z3="5.45936"
                           zFract="0.75379246"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74243"
                           xFract="0.24058326"
                           y3="3.69859"
                           yFract="0.51067694"
                           z3="5.39758"
                           zFract="0.74526229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87261"
                           xFract="0.25855765"
                           y3="5.31438"
                           yFract="0.73377458"
                           z3="3.73754"
                           zFract="0.5160549"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60742"
                           xFract="0.49808879"
                           y3="0.01099"
                           yFract="0.00151743"
                           z3="0.02047"
                           zFract="0.00282636"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49228"
                           xFract="0.48219102"
                           y3="1.71207"
                           yFract="0.23639135"
                           z3="1.68768"
                           zFract="0.23302374"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49573"
                           xFract="0.75881419"
                           y3="7.20626"
                           yFract="0.99499291"
                           z3="1.85894"
                           zFract="0.25667019"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.24697"
                           xFract="0.72446705"
                           y3="1.69962"
                           yFract="0.23467233"
                           z3="0.05053"
                           zFract="0.00697685"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63634"
                           xFract="0.50208187"
                           y3="7.24127"
                           yFract="0.99982686"
                           z3="3.49228"
                           zFract="0.48219102"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65025"
                           xFract="0.50400247"
                           y3="1.73016"
                           yFract="0.23888909"
                           z3="5.45458"
                           zFract="0.75313247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48009"
                           xFract="0.75665472"
                           y3="7.18499"
                           yFract="0.99205608"
                           z3="5.56301"
                           zFract="0.76810377"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30562"
                           xFract="0.73256506"
                           y3="1.87551"
                           yFract="0.25895806"
                           z3="3.52129"
                           zFract="0.48619652"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.3810"
                           xFract="0.46682621"
                           y3="3.41941"
                           yFract="0.47212961"
                           z3="7.14314"
                           zFract="0.98627771"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68573"
                           xFract="0.50890132"
                           y3="5.51641"
                           yFract="0.76166955"
                           z3="1.81355"
                           zFract="0.25040304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22595"
                           xFract="0.72156475"
                           y3="3.63645"
                           yFract="0.50209706"
                           z3="1.75851"
                           zFract="0.24280348"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38432"
                           xFract="0.74343143"
                           y3="5.51333"
                           yFract="0.76124428"
                           z3="0.01516"
                           zFract="0.00209319"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65818"
                           xFract="0.50509739"
                           y3="3.56636"
                           yFract="0.49241949"
                           z3="3.65478"
                           zFract="0.50462794"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.74328"
                           xFract="0.51684744"
                           y3="5.42286"
                           yFract="0.74875278"
                           z3="5.32646"
                           zFract="0.73544251"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48428"
                           xFract="0.75723325"
                           y3="3.59843"
                           yFract="0.49684751"
                           z3="5.52513"
                           zFract="0.76287355"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62987"
                           xFract="0.77733536"
                           y3="5.36408"
                           yFract="0.74063683"
                           z3="3.56071"
                           zFract="0.49163938"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;;s2s5;;s3;s2s10;s7;s2s10;s1;s4s8s12s13;s3s7s10s11s13s15;;s8s17;;s17s18;s3s7s16s19;s4s8;s1s14;s6s18s22;s4s12s15s22;s3s11s16s19s21;s9s18s20s24s26;s9s19s26s27;s8s11s15s16s22s24s26s27;s7s12s15s16s21s23s29;s6s14s22s24s25s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.339">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19537"
                           xFract="0.99348929"
                           y3="7.19011"
                           yFract="0.99276302"
                           z3="7.21642"
                           zFract="0.99639573"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08702"
                           xFract="0.01201515"
                           y3="1.9352"
                           yFract="0.26719967"
                           z3="2.09091"
                           zFract="0.28869908"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76373"
                           xFract="0.24352422"
                           y3="7.11228"
                           yFract="0.98201677"
                           z3="1.80187"
                           zFract="0.24879034"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.63718"
                           xFract="0.22605103"
                           y3="1.83882"
                           yFract="0.25389215"
                           z3="7.05444"
                           zFract="0.9740306"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14019"
                           xFract="0.01935651"
                           y3="0.06075"
                           yFract="0.00838796"
                           z3="3.57778"
                           zFract="0.49399629"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12014"
                           xFract="0.98310202"
                           y3="1.79276"
                           yFract="0.24753249"
                           z3="5.39012"
                           zFract="0.74423226"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88576"
                           xFract="0.26037332"
                           y3="0.00685"
                           yFract="0.0009458"
                           z3="5.37849"
                           zFract="0.74262647"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.98434"
                           xFract="0.27398459"
                           y3="1.85888"
                           yFract="0.2566619"
                           z3="3.65431"
                           zFract="0.50456305"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2113"
                           xFract="0.9956888"
                           y3="3.66867"
                           yFract="0.50654578"
                           z3="0.12842"
                           zFract="0.01773139"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02879"
                           xFract="0.00397513"
                           y3="5.40983"
                           yFract="0.74695369"
                           z3="1.8310"
                           zFract="0.25281242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8918"
                           xFract="0.26120728"
                           y3="3.8868"
                           yFract="0.53666374"
                           z3="1.80521"
                           zFract="0.2492515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.94299"
                           xFract="0.26827526"
                           y3="5.46916"
                           yFract="0.75514558"
                           z3="7.18057"
                           zFract="0.9914458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00073"
                           xFract="0.00010079"
                           y3="3.73012"
                           yFract="0.5150304"
                           z3="3.72445"
                           zFract="0.51424752"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21724"
                           xFract="0.99650895"
                           y3="5.47172"
                           yFract="0.75549905"
                           z3="5.45537"
                           zFract="0.75324155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75254"
                           xFract="0.24197918"
                           y3="3.69337"
                           yFract="0.5099562"
                           z3="5.39924"
                           zFract="0.74549149"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87198"
                           xFract="0.25847067"
                           y3="5.32582"
                           yFract="0.73535414"
                           z3="3.7418"
                           zFract="0.51664309"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61001"
                           xFract="0.4984464"
                           y3="0.00313"
                           yFract="0.00043217"
                           z3="0.01699"
                           zFract="0.00234587"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48707"
                           xFract="0.48147165"
                           y3="1.72385"
                           yFract="0.23801785"
                           z3="1.69093"
                           zFract="0.23347247"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50542"
                           xFract="0.76015212"
                           y3="7.2074"
                           yFract="0.99515031"
                           z3="1.85345"
                           zFract="0.25591217"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.25512"
                           xFract="0.72559235"
                           y3="1.69742"
                           yFract="0.23436857"
                           z3="0.05078"
                           zFract="0.00701137"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63191"
                           xFract="0.50147021"
                           y3="7.2373"
                           yFract="0.9992787"
                           z3="3.49183"
                           zFract="0.48212888"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66067"
                           xFract="0.5054412"
                           y3="1.72609"
                           yFract="0.23832714"
                           z3="5.4542"
                           zFract="0.75308"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48583"
                           xFract="0.75744727"
                           y3="7.17632"
                           yFract="0.99085899"
                           z3="5.55031"
                           zFract="0.76635024"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31217"
                           xFract="0.73346944"
                           y3="1.87598"
                           yFract="0.25902296"
                           z3="3.51791"
                           zFract="0.48572984"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.37874"
                           xFract="0.46651416"
                           y3="3.4141"
                           yFract="0.47139644"
                           z3="7.13707"
                           zFract="0.98543961"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6801"
                           xFract="0.50812396"
                           y3="5.51134"
                           yFract="0.76096952"
                           z3="1.82258"
                           zFract="0.25164984"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22567"
                           xFract="0.72152609"
                           y3="3.6381"
                           yFract="0.50232488"
                           z3="1.76184"
                           zFract="0.24326326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38898"
                           xFract="0.74407486"
                           y3="5.52833"
                           yFract="0.76331539"
                           z3="0.01048"
                           zFract="0.00144701"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66061"
                           xFract="0.50543291"
                           y3="3.56096"
                           yFract="0.4916739"
                           z3="3.66964"
                           zFract="0.50667972"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.76021"
                           xFract="0.51918502"
                           y3="5.41483"
                           yFract="0.74764405"
                           z3="5.32863"
                           zFract="0.73574213"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47712"
                           xFract="0.75624465"
                           y3="3.5954"
                           yFract="0.49642915"
                           z3="5.5252"
                           zFract="0.76288322"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62963"
                           xFract="0.77730222"
                           y3="5.36121"
                           yFract="0.74024056"
                           z3="3.56813"
                           zFract="0.49266388"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s4s5;s2s5s7;;s3;s2s10;;s2s10;s1;s4s8s12s13;s3s10s11s13s15;;s8s17;;s17s18;s3s16s19;s4s7s8;s1s14;s6s18s22;s4s12s15s22;s3s11s16s19s21;s9s18s20s24s26;s9s19s26s27;s8s11s15s16s22s24s26s27;s12s15s16s21s23s29;s6s14s22s24s25s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.340">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18181"
                           xFract="0.99161701"
                           y3="7.19705"
                           yFract="0.99372125"
                           z3="7.21371"
                           zFract="0.99602155"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07442"
                           xFract="0.01027542"
                           y3="1.92896"
                           yFract="0.26633809"
                           z3="2.08533"
                           zFract="0.28792863"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77207"
                           xFract="0.24467575"
                           y3="7.10945"
                           yFract="0.98162602"
                           z3="1.80824"
                           zFract="0.24966987"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.63046"
                           xFract="0.22512318"
                           y3="1.84884"
                           yFract="0.25527565"
                           z3="7.06146"
                           zFract="0.97499988"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13932"
                           xFract="0.01923639"
                           y3="0.06064"
                           yFract="0.00837277"
                           z3="3.57258"
                           zFract="0.49327831"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12068"
                           xFract="0.98317658"
                           y3="1.80296"
                           yFract="0.24894084"
                           z3="5.38832"
                           zFract="0.74398373"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88353"
                           xFract="0.26006541"
                           y3="0.01655"
                           yFract="0.00228511"
                           z3="5.3766"
                           zFract="0.74236551"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.98562"
                           xFract="0.27416133"
                           y3="1.84763"
                           yFract="0.25510858"
                           z3="3.64528"
                           zFract="0.50331625"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21785"
                           xFract="0.99659318"
                           y3="3.6697"
                           yFract="0.506688"
                           z3="0.12884"
                           zFract="0.01778938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02054"
                           xFract="0.00283603"
                           y3="5.40646"
                           yFract="0.74648838"
                           z3="1.83246"
                           zFract="0.253014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8865"
                           xFract="0.26047549"
                           y3="3.88622"
                           yFract="0.53658366"
                           z3="1.8044"
                           zFract="0.24913966"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.93765"
                           xFract="0.26753795"
                           y3="5.47036"
                           yFract="0.75531127"
                           z3="7.18424"
                           zFract="0.99195253"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2309"
                           xFract="0.99839503"
                           y3="3.72871"
                           yFract="0.51483571"
                           z3="3.72592"
                           zFract="0.51445049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21563"
                           xFract="0.99628665"
                           y3="5.47453"
                           yFract="0.75588704"
                           z3="5.45174"
                           zFract="0.75274034"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7625"
                           xFract="0.24335439"
                           y3="3.6874"
                           yFract="0.5091319"
                           z3="5.40145"
                           zFract="0.74579663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87131"
                           xFract="0.25837816"
                           y3="5.33859"
                           yFract="0.73711734"
                           z3="3.74521"
                           zFract="0.51711392"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61198"
                           xFract="0.4987184"
                           y3="7.23743"
                           yFract="0.99929665"
                           z3="0.01324"
                           zFract="0.00182809"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48168"
                           xFract="0.48072744"
                           y3="1.73606"
                           yFract="0.23970373"
                           z3="1.69487"
                           zFract="0.23401648"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51514"
                           xFract="0.7614942"
                           y3="7.20908"
                           yFract="0.99538227"
                           z3="1.84807"
                           zFract="0.25516933"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26508"
                           xFract="0.72696756"
                           y3="1.69634"
                           yFract="0.23421945"
                           z3="0.05115"
                           zFract="0.00706246"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6278"
                           xFract="0.50090272"
                           y3="7.23329"
                           yFract="0.99872503"
                           z3="3.49244"
                           zFract="0.48221311"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67105"
                           xFract="0.5068744"
                           y3="1.72211"
                           yFract="0.2377776"
                           z3="5.45317"
                           zFract="0.75293779"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49084"
                           xFract="0.75813901"
                           y3="7.16851"
                           yFract="0.98978063"
                           z3="5.53592"
                           zFract="0.76436336"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31941"
                           xFract="0.73446909"
                           y3="1.87571"
                           yFract="0.25898568"
                           z3="3.51511"
                           zFract="0.48534323"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.37819"
                           xFract="0.46643822"
                           y3="3.41041"
                           yFract="0.47088694"
                           z3="7.13157"
                           zFract="0.9846802"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6745"
                           xFract="0.50735075"
                           y3="5.50592"
                           yFract="0.76022116"
                           z3="1.83151"
                           zFract="0.25288283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22621"
                           xFract="0.72160065"
                           y3="3.6394"
                           yFract="0.50250438"
                           z3="1.76463"
                           zFract="0.24364848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39358"
                           xFract="0.74470999"
                           y3="5.54167"
                           yFract="0.76515728"
                           z3="0.00626"
                           zFract="0.00086434"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66296"
                           xFract="0.50575739"
                           y3="3.55655"
                           yFract="0.49106499"
                           z3="3.68421"
                           zFract="0.50869145"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.77657"
                           xFract="0.52144391"
                           y3="5.4070"
                           yFract="0.74656294"
                           z3="5.33121"
                           zFract="0.73609835"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4696"
                           xFract="0.75520633"
                           y3="3.5925"
                           yFract="0.49602873"
                           z3="5.52532"
                           zFract="0.76289978"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62754"
                           xFract="0.77701365"
                           y3="5.3594"
                           yFract="0.73999064"
                           z3="3.57591"
                           zFract="0.49373809"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s4s5;s2s5s7;;s3;s2s10;;s6;s1s13;s4s8s12;s3s10s11s15;s3;s8s11;s17;s18;s3s16s19;s4s7s8;s1s14;s6s13s18s22;s4s12s15s22;s3s11s16s17s19s21;s9s18s20s24s26;s9s17s19s26s27;s8s11s15s16s22s24s26s27;s12s15s16s21s23s29;s6s13s14s22s24s25s29s30;s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.341">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16963"
                           xFract="0.98993528"
                           y3="7.20455"
                           yFract="0.9947568"
                           z3="7.21173"
                           zFract="0.99574817"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06203"
                           xFract="0.00856469"
                           y3="1.92292"
                           yFract="0.26550413"
                           z3="2.0781"
                           zFract="0.28693036"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78033"
                           xFract="0.24581624"
                           y3="7.10751"
                           yFract="0.98135816"
                           z3="1.81415"
                           zFract="0.25048588"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62375"
                           xFract="0.2241967"
                           y3="1.85773"
                           yFract="0.25650312"
                           z3="7.06953"
                           zFract="0.97611413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13772"
                           xFract="0.01901547"
                           y3="0.06001"
                           yFract="0.00828579"
                           z3="3.56832"
                           zFract="0.49269012"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1215"
                           xFract="0.9832898"
                           y3="1.81294"
                           yFract="0.25031881"
                           z3="5.38639"
                           zFract="0.74371725"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88099"
                           xFract="0.25971471"
                           y3="0.02578"
                           yFract="0.00355953"
                           z3="5.37495"
                           zFract="0.74213769"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.98579"
                           xFract="0.2741848"
                           y3="1.83655"
                           yFract="0.25357872"
                           z3="3.63641"
                           zFract="0.50209154"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22413"
                           xFract="0.99746028"
                           y3="3.67038"
                           yFract="0.50678189"
                           z3="0.12875"
                           zFract="0.01777695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01226"
                           xFract="0.00169278"
                           y3="5.40333"
                           yFract="0.74605621"
                           z3="1.83351"
                           zFract="0.25315898"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8811"
                           xFract="0.2597299"
                           y3="3.88383"
                           yFract="0.53625366"
                           z3="1.80387"
                           zFract="0.24906649"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.93175"
                           xFract="0.26672331"
                           y3="5.47146"
                           yFract="0.75546315"
                           z3="7.18748"
                           zFract="0.99239989"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21926"
                           xFract="0.99678786"
                           y3="3.72591"
                           yFract="0.51444911"
                           z3="3.72678"
                           zFract="0.51456923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21461"
                           xFract="0.99614582"
                           y3="5.47713"
                           yFract="0.75624603"
                           z3="5.44852"
                           zFract="0.75229575"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77214"
                           xFract="0.24468542"
                           y3="3.68083"
                           yFract="0.50822476"
                           z3="5.40402"
                           zFract="0.74615148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87057"
                           xFract="0.25827598"
                           y3="5.3524"
                           yFract="0.73902413"
                           z3="3.74782"
                           zFract="0.51747429"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61333"
                           xFract="0.4989048"
                           y3="7.22902"
                           yFract="0.99813546"
                           z3="0.0093"
                           zFract="0.00128408"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47623"
                           xFract="0.47997494"
                           y3="1.74854"
                           yFract="0.24142688"
                           z3="1.69934"
                           zFract="0.23463367"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52469"
                           xFract="0.7628128"
                           y3="7.21126"
                           yFract="0.99568327"
                           z3="1.84292"
                           zFract="0.25445825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.27665"
                           xFract="0.72856507"
                           y3="1.69634"
                           yFract="0.23421945"
                           z3="0.05167"
                           zFract="0.00713425"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62411"
                           xFract="0.50039323"
                           y3="7.22929"
                           yFract="0.99817274"
                           z3="3.49407"
                           zFract="0.48243817"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6813"
                           xFract="0.50828965"
                           y3="1.71818"
                           yFract="0.23723497"
                           z3="5.45151"
                           zFract="0.75270859"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49508"
                           xFract="0.75872444"
                           y3="7.16173"
                           yFract="0.9888445"
                           z3="5.5199"
                           zFract="0.76215143"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3272"
                           xFract="0.73554468"
                           y3="1.87471"
                           yFract="0.25884761"
                           z3="3.51291"
                           zFract="0.48503947"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.37936"
                           xFract="0.46659977"
                           y3="3.40835"
                           yFract="0.47060251"
                           z3="7.12674"
                           zFract="0.98401331"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66907"
                           xFract="0.50660101"
                           y3="5.50019"
                           yFract="0.75943"
                           z3="1.84023"
                           zFract="0.25408683"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22755"
                           xFract="0.72178566"
                           y3="3.64038"
                           yFract="0.50263969"
                           z3="1.76684"
                           zFract="0.24395363"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39806"
                           xFract="0.74532856"
                           y3="5.55318"
                           yFract="0.76674651"
                           z3="0.00261"
                           zFract="0.00036037"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66515"
                           xFract="0.50605977"
                           y3="3.5531"
                           yFract="0.49058864"
                           z3="3.69832"
                           zFract="0.51063966"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.79211"
                           xFract="0.52358957"
                           y3="5.39948"
                           yFract="0.74552463"
                           z3="5.3342"
                           zFract="0.73651119"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46184"
                           xFract="0.75413488"
                           y3="3.58972"
                           yFract="0.49564489"
                           z3="5.52555"
                           zFract="0.76293154"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62362"
                           xFract="0.7764724"
                           y3="5.35868"
                           yFract="0.73989123"
                           z3="3.58393"
                           zFract="0.49484544"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s4s5;s2s5s7;;s3;s2s10;;s6;s1s13;s4s8s12;s3s10s11s15;s3;s8s11;s17;s18;s3s16s19;s4s7s8;s1s14;s6s13s18s22;s4s12s15s22;s3s11s16s17s19s21;s9s18s20s24s26;s9s17s19s26s27;s8s11s15s16s22s24s27;s12s15s16s21s23s29;s6s13s14s22s24s25s29s30;s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.342">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1590"
                           xFract="0.98846756"
                           y3="7.21259"
                           yFract="0.99586691"
                           z3="7.21045"
                           zFract="0.99557143"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04999"
                           xFract="0.00690229"
                           y3="1.91715"
                           yFract="0.26470744"
                           z3="2.06928"
                           zFract="0.28571255"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7884"
                           xFract="0.24693049"
                           y3="7.10643"
                           yFract="0.98120904"
                           z3="1.81949"
                           zFract="0.25122319"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61711"
                           xFract="0.2232799"
                           y3="1.86539"
                           yFract="0.25756076"
                           z3="7.0786"
                           zFract="0.97736645"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13544"
                           xFract="0.01870066"
                           y3="0.05888"
                           yFract="0.00812976"
                           z3="3.56502"
                           zFract="0.49223448"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12262"
                           xFract="0.98344445"
                           y3="1.8226"
                           yFract="0.2516526"
                           z3="5.38435"
                           zFract="0.74343558"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87816"
                           xFract="0.25932396"
                           y3="0.03448"
                           yFract="0.00476077"
                           z3="5.37363"
                           zFract="0.74195543"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.98484"
                           xFract="0.27405363"
                           y3="1.82576"
                           yFract="0.25208891"
                           z3="3.62778"
                           zFract="0.50089996"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23003"
                           xFract="0.99827491"
                           y3="3.67076"
                           yFract="0.50683436"
                           z3="0.12814"
                           zFract="0.01769273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00402"
                           xFract="0.00055506"
                           y3="5.40049"
                           yFract="0.74566408"
                           z3="1.83417"
                           zFract="0.25325011"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87565"
                           xFract="0.2589774"
                           y3="3.87972"
                           yFract="0.53568618"
                           z3="1.8037"
                           zFract="0.24904301"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.92532"
                           xFract="0.2658355"
                           y3="5.47245"
                           yFract="0.75559984"
                           z3="7.19025"
                           zFract="0.99278235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2085"
                           xFract="0.99530219"
                           y3="3.72179"
                           yFract="0.51388024"
                           z3="3.72704"
                           zFract="0.51460513"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21427"
                           xFract="0.99609887"
                           y3="5.47945"
                           yFract="0.75656636"
                           z3="5.44575"
                           zFract="0.75191328"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78131"
                           xFract="0.24595155"
                           y3="3.6738"
                           yFract="0.5072541"
                           z3="5.40674"
                           zFract="0.74652704"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86977"
                           xFract="0.25816552"
                           y3="5.36698"
                           yFract="0.74103724"
                           z3="3.7497"
                           zFract="0.51773387"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61411"
                           xFract="0.4990125"
                           y3="7.2206"
                           yFract="0.99697288"
                           z3="0.00525"
                           zFract="0.00072489"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47084"
                           xFract="0.47923072"
                           y3="1.76114"
                           yFract="0.24316661"
                           z3="1.70421"
                           zFract="0.23530609"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53388"
                           xFract="0.76408169"
                           y3="7.21389"
                           yFract="0.99604641"
                           z3="1.83809"
                           zFract="0.25379136"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.28962"
                           xFract="0.73035588"
                           y3="1.69736"
                           yFract="0.23436029"
                           z3="0.05234"
                           zFract="0.00722676"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62097"
                           xFract="0.49995968"
                           y3="7.22536"
                           yFract="0.99763011"
                           z3="3.49667"
                           zFract="0.48279716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69132"
                           xFract="0.50967315"
                           y3="1.71428"
                           yFract="0.23669649"
                           z3="5.44927"
                           zFract="0.7523993"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49854"
                           xFract="0.75920218"
                           y3="7.15612"
                           yFract="0.9880699"
                           z3="5.50238"
                           zFract="0.75973238"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33542"
                           xFract="0.73667964"
                           y3="1.87296"
                           yFract="0.25860598"
                           z3="3.51132"
                           zFract="0.48481993"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.38226"
                           xFract="0.46700018"
                           y3="3.40792"
                           yFract="0.47054314"
                           z3="7.12263"
                           zFract="0.98344583"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6639"
                           xFract="0.50588717"
                           y3="5.49419"
                           yFract="0.75860156"
                           z3="1.84866"
                           zFract="0.25525079"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22963"
                           xFract="0.72207286"
                           y3="3.64107"
                           yFract="0.50273496"
                           z3="1.76847"
                           zFract="0.24417869"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40239"
                           xFract="0.74592642"
                           y3="5.56273"
                           yFract="0.76806511"
                           z3="7.24213"
                           zFract="0.9999456"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66714"
                           xFract="0.50633453"
                           y3="3.5506"
                           yFract="0.49024346"
                           z3="3.71183"
                           zFract="0.51250503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.8066"
                           xFract="0.52559025"
                           y3="5.39234"
                           yFract="0.74453878"
                           z3="5.33756"
                           zFract="0.73697512"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45397"
                           xFract="0.75304825"
                           y3="3.58708"
                           yFract="0.49528037"
                           z3="5.52596"
                           zFract="0.76298815"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.61792"
                           xFract="0.77568538"
                           y3="5.35909"
                           yFract="0.73994784"
                           z3="3.59205"
                           zFract="0.4959666"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s4s5;s2s5s7;;s3;s10;;s6;s1s13;s4s8s12;s3s10s11s15;s3;s8s11;s17;s18;s3s16s19;s4s7s8;s1s14;s6s13s18s22;s4s12s15s22;s3s11s16s17s19s21;s9s18s20s24s26;s1s14s23;s8s11s15s16s22s24s27;s12s15s16s21s23s28s29;s6s13s14s22s24s25s28s29s30;s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.343">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15006"
                           xFract="0.98723318"
                           y3="7.2211"
                           yFract="0.99704192"
                           z3="7.20983"
                           zFract="0.99548583"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0384"
                           xFract="0.00530202"
                           y3="1.91169"
                           yFract="0.26395356"
                           z3="2.05895"
                           zFract="0.28428625"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79616"
                           xFract="0.24800194"
                           y3="7.10619"
                           yFract="0.9811759"
                           z3="1.82421"
                           zFract="0.2518749"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61062"
                           xFract="0.2223838"
                           y3="1.87176"
                           yFract="0.25844029"
                           z3="7.08857"
                           zFract="0.97874305"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13249"
                           xFract="0.01829335"
                           y3="0.05727"
                           yFract="0.00790746"
                           z3="3.56269"
                           zFract="0.49191276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12404"
                           xFract="0.98364051"
                           y3="1.83185"
                           yFract="0.25292978"
                           z3="5.38221"
                           zFract="0.7431401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87506"
                           xFract="0.25889593"
                           y3="0.04263"
                           yFract="0.00588607"
                           z3="5.3727"
                           zFract="0.74182702"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.98279"
                           xFract="0.27377058"
                           y3="1.8154"
                           yFract="0.25065847"
                           z3="3.61947"
                           zFract="0.49975257"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23546"
                           xFract="0.99902465"
                           y3="3.67089"
                           yFract="0.50685231"
                           z3="0.12697"
                           zFract="0.01753118"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23843"
                           xFract="0.99943473"
                           y3="5.39795"
                           yFract="0.74531337"
                           z3="1.83447"
                           zFract="0.25329153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87017"
                           xFract="0.25822075"
                           y3="3.87396"
                           yFract="0.53489088"
                           z3="1.80393"
                           zFract="0.24907477"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91842"
                           xFract="0.2648828"
                           y3="5.47333"
                           yFract="0.75572135"
                           z3="7.19253"
                           zFract="0.99309716"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19876"
                           xFract="0.99395736"
                           y3="3.71643"
                           yFract="0.51314017"
                           z3="3.72671"
                           zFract="0.51455957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21465"
                           xFract="0.99615134"
                           y3="5.4814"
                           yFract="0.7568356"
                           z3="5.44344"
                           zFract="0.75159433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78989"
                           xFract="0.24713622"
                           y3="3.66643"
                           yFract="0.5062365"
                           z3="5.40945"
                           zFract="0.74690122"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86887"
                           xFract="0.25804126"
                           y3="5.38205"
                           yFract="0.74311801"
                           z3="3.75091"
                           zFract="0.51790094"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61436"
                           xFract="0.49904702"
                           y3="7.21236"
                           yFract="0.99583515"
                           z3="0.00118"
                           zFract="0.00016293"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46564"
                           xFract="0.47851274"
                           y3="1.77371"
                           yFract="0.24490219"
                           z3="1.70934"
                           zFract="0.23601441"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54252"
                           xFract="0.76527465"
                           y3="7.21691"
                           yFract="0.99646339"
                           z3="1.83367"
                           zFract="0.25318107"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.30373"
                           xFract="0.7323041"
                           y3="1.69933"
                           yFract="0.23463229"
                           z3="0.05314"
                           zFract="0.00733722"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61848"
                           xFract="0.49961588"
                           y3="7.22155"
                           yFract="0.99710405"
                           z3="3.5002"
                           zFract="0.48328456"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70103"
                           xFract="0.51101384"
                           y3="1.71039"
                           yFract="0.23615938"
                           z3="5.44651"
                           zFract="0.75201822"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50122"
                           xFract="0.75957222"
                           y3="7.15179"
                           yFract="0.98747205"
                           z3="5.48352"
                           zFract="0.75712832"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34393"
                           xFract="0.73785465"
                           y3="1.87049"
                           yFract="0.25826494"
                           z3="3.51033"
                           zFract="0.48468324"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.38685"
                           xFract="0.46763394"
                           y3="3.40905"
                           yFract="0.47069917"
                           z3="7.11932"
                           zFract="0.9829888"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65908"
                           xFract="0.50522166"
                           y3="5.48795"
                           yFract="0.75773998"
                           z3="1.8567"
                           zFract="0.2563609"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23241"
                           xFract="0.7224567"
                           y3="3.64148"
                           yFract="0.50279157"
                           z3="1.76953"
                           zFract="0.24432504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40653"
                           xFract="0.74649804"
                           y3="5.57024"
                           yFract="0.76910204"
                           z3="7.23983"
                           zFract="0.99962803"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66887"
                           xFract="0.5065734"
                           y3="3.54899"
                           yFract="0.49002116"
                           z3="3.72458"
                           zFract="0.51426547"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.81984"
                           xFract="0.52741834"
                           y3="5.38567"
                           yFract="0.74361783"
                           z3="5.3413"
                           zFract="0.73749152"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44613"
                           xFract="0.75196575"
                           y3="3.58457"
                           yFract="0.49493381"
                           z3="5.52658"
                           zFract="0.76307376"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.61052"
                           xFract="0.77466364"
                           y3="5.3606"
                           yFract="0.74015633"
                           z3="3.60014"
                           zFract="0.49708361"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s4s5;s2s5s7;;s9;;;s6s10;s1s13;s4s8s12;s3s11s15;s3;s8s11;s10s17;s18;s3s16s19;s4s7s8;s1s14;s6s13s18s22;s4s12s15s22;s3s11s16s17s19s21;s9s10s18s20s24s26;s1s14s23;s8s11s15s16s22s24s27;s12s15s16s21s23s28s29;s6s13s14s22s24s25s28s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.344">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.14289"
                           xFract="0.98624319"
                           y3="7.23003"
                           yFract="0.99827491"
                           z3="7.20979"
                           zFract="0.9954803"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02737"
                           xFract="0.00377907"
                           y3="1.90657"
                           yFract="0.26324663"
                           z3="2.0472"
                           zFract="0.28266389"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80354"
                           xFract="0.24902092"
                           y3="7.10676"
                           yFract="0.9812546"
                           z3="1.82824"
                           zFract="0.25243133"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60439"
                           xFract="0.2215236"
                           y3="1.87678"
                           yFract="0.25913342"
                           z3="7.09938"
                           zFract="0.98023562"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12891"
                           xFract="0.01779904"
                           y3="0.05524"
                           yFract="0.00762718"
                           z3="3.56132"
                           zFract="0.4917236"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12576"
                           xFract="0.983878"
                           y3="1.84063"
                           yFract="0.25414206"
                           z3="5.3800"
                           zFract="0.74283496"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87171"
                           xFract="0.25843339"
                           y3="0.05022"
                           yFract="0.00693405"
                           z3="5.37223"
                           zFract="0.74176213"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97967"
                           xFract="0.27333979"
                           y3="1.80559"
                           yFract="0.24930397"
                           z3="3.61153"
                           zFract="0.49865627"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24034"
                           xFract="0.99969845"
                           y3="3.67084"
                           yFract="0.5068454"
                           z3="0.12525"
                           zFract="0.01729369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23054"
                           xFract="0.99834533"
                           y3="5.39572"
                           yFract="0.74500547"
                           z3="1.83445"
                           zFract="0.25328877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8647"
                           xFract="0.25746549"
                           y3="3.86668"
                           yFract="0.5338857"
                           z3="1.80461"
                           zFract="0.24916866"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.9111"
                           xFract="0.2638721"
                           y3="5.47411"
                           yFract="0.75582905"
                           z3="7.19431"
                           zFract="0.99334293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19014"
                           xFract="0.99276716"
                           y3="3.70996"
                           yFract="0.51224684"
                           z3="3.72583"
                           zFract="0.51443806"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21581"
                           xFract="0.99631151"
                           y3="5.48295"
                           yFract="0.75704961"
                           z3="5.44161"
                           zFract="0.75134166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79778"
                           xFract="0.24822562"
                           y3="3.65888"
                           yFract="0.50519405"
                           z3="5.41199"
                           zFract="0.74725192"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86788"
                           xFract="0.25790456"
                           y3="5.39734"
                           yFract="0.74522915"
                           z3="3.75152"
                           zFract="0.51798517"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61413"
                           xFract="0.49901526"
                           y3="7.20445"
                           yFract="0.99474299"
                           z3="7.23968"
                           zFract="0.99960732"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46074"
                           xFract="0.47783618"
                           y3="1.78612"
                           yFract="0.24661568"
                           z3="1.71458"
                           zFract="0.23673791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55045"
                           xFract="0.76636957"
                           y3="7.22027"
                           yFract="0.99692731"
                           z3="1.82975"
                           zFract="0.25263983"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31876"
                           xFract="0.73437934"
                           y3="1.70217"
                           yFract="0.23502442"
                           z3="0.05408"
                           zFract="0.00746701"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61672"
                           xFract="0.49937287"
                           y3="7.21793"
                           yFract="0.99660422"
                           z3="3.50457"
                           zFract="0.48388794"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71035"
                           xFract="0.51230068"
                           y3="1.70649"
                           yFract="0.2356209"
                           z3="5.44331"
                           zFract="0.75157638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50314"
                           xFract="0.75983732"
                           y3="7.14879"
                           yFract="0.98705783"
                           z3="5.46349"
                           zFract="0.75436271"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3526"
                           xFract="0.73905174"
                           y3="1.86731"
                           yFract="0.25782586"
                           z3="3.50995"
                           zFract="0.48463077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.39308"
                           xFract="0.46849413"
                           y3="3.41168"
                           yFract="0.4710623"
                           z3="7.11684"
                           zFract="0.98264638"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65468"
                           xFract="0.50461414"
                           y3="5.4815"
                           yFract="0.75684941"
                           z3="1.86427"
                           zFract="0.25740612"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23584"
                           xFract="0.72293029"
                           y3="3.64165"
                           yFract="0.50281504"
                           z3="1.77004"
                           zFract="0.24439546"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41046"
                           xFract="0.74704067"
                           y3="5.57569"
                           yFract="0.76985454"
                           z3="7.23824"
                           zFract="0.99940849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6703"
                           xFract="0.50677084"
                           y3="3.54822"
                           yFract="0.48991484"
                           z3="3.73645"
                           zFract="0.5159044"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.83163"
                           xFract="0.52904623"
                           y3="5.37955"
                           yFract="0.74277282"
                           z3="5.3454"
                           zFract="0.73805762"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43845"
                           xFract="0.75090535"
                           y3="3.58217"
                           yFract="0.49460243"
                           z3="5.52747"
                           zFract="0.76319664"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.60156"
                           xFract="0.7734265"
                           y3="5.36315"
                           yFract="0.74050842"
                           z3="3.60807"
                           zFract="0.49817854"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s4s5;s2s5s7;;s9;;;s6s10;s1s13;s4s8s12;s3s11s15;s12;s8s11;s10;s18;s3s16s19;s4s7s8;s1s14s17;s6s13s18s22;s4s12s15s22;s3s11s16s19s21;s9s10s18s20s24s26;s1s14s17s23;s8s11s15s16s22s24s27;s12s15s16s17s21s23s25s28s29;s6s13s14s22s24s25s28s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.345">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13754"
                           xFract="0.9855045"
                           y3="7.2393"
                           yFract="0.99955485"
                           z3="7.21024"
                           zFract="0.99554244"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01699"
                           xFract="0.00234587"
                           y3="1.90181"
                           yFract="0.2625894"
                           z3="2.03412"
                           zFract="0.28085789"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81045"
                           xFract="0.24997501"
                           y3="7.10811"
                           yFract="0.981441"
                           z3="1.83154"
                           zFract="0.25288698"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.5985"
                           xFract="0.22071035"
                           y3="1.88046"
                           yFract="0.25964153"
                           z3="7.11094"
                           zFract="0.98183175"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12475"
                           xFract="0.01722466"
                           y3="0.05281"
                           yFract="0.00729166"
                           z3="3.56086"
                           zFract="0.49166009"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12778"
                           xFract="0.9841569"
                           y3="1.84884"
                           yFract="0.25527565"
                           z3="5.37776"
                           zFract="0.74252567"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86811"
                           xFract="0.25793632"
                           y3="0.05726"
                           yFract="0.00790608"
                           z3="5.37227"
                           zFract="0.74176765"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97549"
                           xFract="0.27276264"
                           y3="1.79641"
                           yFract="0.24803646"
                           z3="3.60405"
                           zFract="0.49762348"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00208"
                           xFract="0.00028719"
                           y3="3.67067"
                           yFract="0.50682193"
                           z3="0.12297"
                           zFract="0.01697889"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22294"
                           xFract="0.99729597"
                           y3="5.39381"
                           yFract="0.74474175"
                           z3="1.83414"
                           zFract="0.25324597"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85926"
                           xFract="0.25671437"
                           y3="3.85801"
                           yFract="0.5326886"
                           z3="1.80576"
                           zFract="0.24932744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90341"
                           xFract="0.26281031"
                           y3="5.47477"
                           yFract="0.75592017"
                           z3="7.19559"
                           zFract="0.99351966"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18268"
                           xFract="0.99173713"
                           y3="3.70253"
                           yFract="0.51122095"
                           z3="3.7244"
                           zFract="0.51424062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21774"
                           xFract="0.99657799"
                           y3="5.48404"
                           yFract="0.75720011"
                           z3="5.44025"
                           zFract="0.75115388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80489"
                           xFract="0.24920732"
                           y3="3.65124"
                           yFract="0.50413916"
                           z3="5.41423"
                           zFract="0.74756121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86678"
                           xFract="0.25775268"
                           y3="5.4126"
                           yFract="0.74733615"
                           z3="3.75161"
                           zFract="0.51799759"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61351"
                           xFract="0.49892965"
                           y3="7.19702"
                           yFract="0.99371711"
                           z3="7.23575"
                           zFract="0.99906469"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45627"
                           xFract="0.47721899"
                           y3="1.79825"
                           yFract="0.24829051"
                           z3="1.71981"
                           zFract="0.23746003"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55754"
                           xFract="0.76734851"
                           y3="7.22389"
                           yFract="0.99742714"
                           z3="1.82637"
                           zFract="0.25217314"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33444"
                           xFract="0.73654433"
                           y3="1.70581"
                           yFract="0.23552701"
                           z3="0.05513"
                           zFract="0.00761199"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61576"
                           xFract="0.49924032"
                           y3="7.21454"
                           yFract="0.99613615"
                           z3="3.50973"
                           zFract="0.4846004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71922"
                           xFract="0.5135254"
                           y3="1.70258"
                           yFract="0.23508103"
                           z3="5.43975"
                           zFract="0.75108484"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50434"
                           xFract="0.760003"
                           y3="7.14718"
                           yFract="0.98683553"
                           z3="5.44254"
                           zFract="0.75147007"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3613"
                           xFract="0.74025298"
                           y3="1.86349"
                           yFract="0.25729842"
                           z3="3.51016"
                           zFract="0.48465977"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.40086"
                           xFract="0.46956834"
                           y3="3.4157"
                           yFract="0.47161735"
                           z3="7.11523"
                           zFract="0.98242408"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65072"
                           xFract="0.50406737"
                           y3="5.47487"
                           yFract="0.75593398"
                           z3="1.87133"
                           zFract="0.25838092"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23987"
                           xFract="0.72348673"
                           y3="3.64159"
                           yFract="0.50280676"
                           z3="1.77005"
                           zFract="0.24439684"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41417"
                           xFract="0.74755292"
                           y3="5.5791"
                           yFract="0.77032537"
                           z3="7.23735"
                           zFract="0.99928561"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67141"
                           xFract="0.50692411"
                           y3="3.54819"
                           yFract="0.4899107"
                           z3="3.7473"
                           zFract="0.5174025"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.84182"
                           xFract="0.5304532"
                           y3="5.37405"
                           yFract="0.74201342"
                           z3="5.34987"
                           zFract="0.7386748"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43107"
                           xFract="0.74988637"
                           y3="3.57986"
                           yFract="0.49428348"
                           z3="5.52864"
                           zFract="0.76335819"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.59122"
                           xFract="0.77199882"
                           y3="5.36665"
                           yFract="0.74099168"
                           z3="3.6157"
                           zFract="0.49923204"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;s4s5;s2s5s7;s2;;s9;;s6s10;s1s13;s4s8s12;s3s11s15;s12;s8s11;s10;s18;s3s16s19;s7s8;s1s14s17;s6s13s18s22;s4s12s15s22;s3s11s16s19s21;s10s18s20s24s26;s1s14s17s23;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s28s29;s6s13s14s22s24s25s28s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.346">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13401"
                           xFract="0.9850171"
                           y3="0.00628"
                           yFract="0.0008671"
                           z3="7.2111"
                           zFract="0.99566118"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00733"
                           xFract="0.00101208"
                           y3="1.89743"
                           yFract="0.26198463"
                           z3="2.01985"
                           zFract="0.27888758"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81682"
                           xFract="0.25085454"
                           y3="7.11019"
                           yFract="0.98172819"
                           z3="1.83407"
                           zFract="0.2532363"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59309"
                           xFract="0.21996337"
                           y3="1.8828"
                           yFract="0.25996462"
                           z3="7.12316"
                           zFract="0.98351901"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12005"
                           xFract="0.01657571"
                           y3="0.05005"
                           yFract="0.00691057"
                           z3="3.56127"
                           zFract="0.4917167"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13012"
                           xFract="0.98448"
                           y3="1.85645"
                           yFract="0.25632639"
                           z3="5.37552"
                           zFract="0.74221639"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86428"
                           xFract="0.2574075"
                           y3="0.06374"
                           yFract="0.0088008"
                           z3="5.37285"
                           zFract="0.74184773"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.97029"
                           xFract="0.27204466"
                           y3="1.78796"
                           yFract="0.24686974"
                           z3="3.59707"
                           zFract="0.49665973"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00568"
                           xFract="0.00078426"
                           y3="3.67043"
                           yFract="0.50678879"
                           z3="0.12012"
                           zFract="0.01658538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21568"
                           xFract="0.99629356"
                           y3="5.39221"
                           yFract="0.74452083"
                           z3="1.83359"
                           zFract="0.25317003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85385"
                           xFract="0.25596739"
                           y3="3.84809"
                           yFract="0.53131892"
                           z3="1.8074"
                           zFract="0.24955388"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8954"
                           xFract="0.26170435"
                           y3="5.47531"
                           yFract="0.75599473"
                           z3="7.1964"
                           zFract="0.9936315"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1764"
                           xFract="0.99087003"
                           y3="3.69432"
                           yFract="0.51008737"
                           z3="3.72244"
                           zFract="0.51396999"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22043"
                           xFract="0.99694941"
                           y3="5.48465"
                           yFract="0.75728434"
                           z3="5.43937"
                           zFract="0.75103237"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81116"
                           xFract="0.25007304"
                           y3="3.64361"
                           yFract="0.50308566"
                           z3="5.41608"
                           zFract="0.74781665"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86555"
                           xFract="0.25758285"
                           y3="5.42759"
                           yFract="0.74940587"
                           z3="3.75124"
                           zFract="0.51794651"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61255"
                           xFract="0.4987971"
                           y3="7.19017"
                           yFract="0.9927713"
                           z3="7.23198"
                           zFract="0.99854415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45231"
                           xFract="0.47667222"
                           y3="1.81002"
                           yFract="0.24991564"
                           z3="1.72493"
                           zFract="0.23816697"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56365"
                           xFract="0.76819214"
                           y3="7.22771"
                           yFract="0.99795458"
                           z3="1.82357"
                           zFract="0.25178653"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35055"
                           xFract="0.73876869"
                           y3="1.71018"
                           yFract="0.23613039"
                           z3="0.05628"
                           zFract="0.00777077"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61563"
                           xFract="0.49922237"
                           y3="7.21141"
                           yFract="0.99570398"
                           z3="3.51558"
                           zFract="0.48540813"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72757"
                           xFract="0.51467831"
                           y3="1.69866"
                           yFract="0.23453978"
                           z3="5.43594"
                           zFract="0.75055878"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50488"
                           xFract="0.76007756"
                           y3="7.14693"
                           yFract="0.98680101"
                           z3="5.4209"
                           zFract="0.74848216"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36992"
                           xFract="0.74144318"
                           y3="1.85906"
                           yFract="0.25668676"
                           z3="3.51093"
                           zFract="0.48476608"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.41007"
                           xFract="0.47084"
                           y3="3.42101"
                           yFract="0.47235052"
                           z3="7.11448"
                           zFract="0.98232053"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64726"
                           xFract="0.50358963"
                           y3="5.46811"
                           yFract="0.7550006"
                           z3="1.87782"
                           zFract="0.25927701"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24445"
                           xFract="0.72411911"
                           y3="3.64135"
                           yFract="0.50277362"
                           z3="1.7696"
                           zFract="0.24433471"/>
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                           id="a28"
                           x3="5.41766"
                           xFract="0.7480348"
                           y3="5.58054"
                           yFract="0.7705242"
                           z3="7.23713"
                           zFract="0.99925523"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67218"
                           xFract="0.50703042"
                           y3="3.54881"
                           yFract="0.48999631"
                           z3="3.75702"
                           zFract="0.51874457"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.85027"
                           xFract="0.53161992"
                           y3="5.36923"
                           yFract="0.74134791"
                           z3="5.35471"
                           zFract="0.73934308"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42411"
                           xFract="0.74892537"
                           y3="3.57765"
                           yFract="0.49397834"
                           z3="5.5301"
                           zFract="0.76355978"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5797"
                           xFract="0.77040822"
                           y3="5.37098"
                           yFract="0.74158953"
                           z3="3.62292"
                           zFract="0.50022893"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s2;;s9;;s6s10;s13;s4s8s12;s3s11s15;s12;s8s11;s10;s18;s3s16s19;s7s8;s14s17s21;s6s13s18s22;s4s12s15s22;s3s11s16s19s21;s10s18s20s24s26;s14s17s23;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s28s29;s6s13s14s22s24s25s28s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.347">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13226"
                           xFract="0.98477547"
                           y3="0.01589"
                           yFract="0.00219399"
                           z3="7.21225"
                           zFract="0.99581997"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.24099"
                           xFract="0.9997882"
                           y3="1.89341"
                           yFract="0.26142958"
                           z3="2.0045"
                           zFract="0.27676815"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82263"
                           xFract="0.25165674"
                           y3="7.11295"
                           yFract="0.98210928"
                           z3="1.83583"
                           zFract="0.25347931"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58825"
                           xFract="0.2192951"
                           y3="1.88385"
                           yFract="0.2601096"
                           z3="7.13594"
                           zFract="0.98528358"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11486"
                           xFract="0.01585911"
                           y3="0.0470"
                           yFract="0.00648945"
                           z3="3.56248"
                           zFract="0.49188377"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13278"
                           xFract="0.98484727"
                           y3="1.86339"
                           yFract="0.25728462"
                           z3="5.37333"
                           zFract="0.74191401"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86025"
                           xFract="0.25685106"
                           y3="0.06969"
                           yFract="0.00962234"
                           z3="5.37401"
                           zFract="0.7420079"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.96413"
                           xFract="0.27119413"
                           y3="1.7803"
                           yFract="0.2458121"
                           z3="3.59064"
                           zFract="0.49577192"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00857"
                           xFract="0.00118329"
                           y3="3.67018"
                           yFract="0.50675428"
                           z3="0.11673"
                           zFract="0.01611731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20883"
                           xFract="0.99534775"
                           y3="5.39092"
                           yFract="0.74434272"
                           z3="1.83285"
                           zFract="0.25306785"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84851"
                           xFract="0.25523008"
                           y3="3.83708"
                           yFract="0.52979873"
                           z3="1.80953"
                           zFract="0.24984798"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88713"
                           xFract="0.26056248"
                           y3="5.47571"
                           yFract="0.75604996"
                           z3="7.19678"
                           zFract="0.99368397"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17126"
                           xFract="0.99016034"
                           y3="3.68552"
                           yFract="0.50887232"
                           z3="3.71997"
                           zFract="0.51362895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22383"
                           xFract="0.99741886"
                           y3="5.48476"
                           yFract="0.75729953"
                           z3="5.43895"
                           zFract="0.75097438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81655"
                           xFract="0.25081726"
                           y3="3.63608"
                           yFract="0.50204597"
                           z3="5.41748"
                           zFract="0.74800995"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86417"
                           xFract="0.25739231"
                           y3="5.4421"
                           yFract="0.75140932"
                           z3="3.75046"
                           zFract="0.51783881"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61134"
                           xFract="0.49863004"
                           y3="7.1840"
                           yFract="0.99191939"
                           z3="7.22839"
                           zFract="0.99804847"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44897"
                           xFract="0.47621106"
                           y3="1.82133"
                           yFract="0.25147725"
                           z3="1.72985"
                           zFract="0.23884629"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56868"
                           xFract="0.76888665"
                           y3="7.23166"
                           yFract="0.99849997"
                           z3="1.82138"
                           zFract="0.25148415"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36685"
                           xFract="0.74101929"
                           y3="1.7152"
                           yFract="0.23682352"
                           z3="0.0575"
                           zFract="0.00793922"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61636"
                           xFract="0.49932316"
                           y3="7.2086"
                           yFract="0.995316"
                           z3="3.52204"
                           zFract="0.48630008"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73534"
                           xFract="0.51575114"
                           y3="1.69475"
                           yFract="0.23399991"
                           z3="5.43195"
                           zFract="0.75000787"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50484"
                           xFract="0.76007204"
                           y3="7.14804"
                           yFract="0.98695427"
                           z3="5.39887"
                           zFract="0.7454404"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37833"
                           xFract="0.74260437"
                           y3="1.85409"
                           yFract="0.25600053"
                           z3="3.51226"
                           zFract="0.48494972"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.42057"
                           xFract="0.47228977"
                           y3="3.42749"
                           yFract="0.47324524"
                           z3="7.11459"
                           zFract="0.98233572"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64428"
                           xFract="0.50317817"
                           y3="5.46123"
                           yFract="0.75405066"
                           z3="1.88368"
                           zFract="0.26008612"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24952"
                           xFract="0.72481914"
                           y3="3.64092"
                           yFract="0.50271425"
                           z3="1.76875"
                           zFract="0.24421735"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42096"
                           xFract="0.74849044"
                           y3="5.58012"
                           yFract="0.77046621"
                           z3="7.23753"
                           zFract="0.99931046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67259"
                           xFract="0.50708703"
                           y3="3.55001"
                           yFract="0.49016199"
                           z3="3.76554"
                           zFract="0.51992096"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.85686"
                           xFract="0.53252982"
                           y3="5.36515"
                           yFract="0.74078457"
                           z3="5.35993"
                           zFract="0.74006382"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41771"
                           xFract="0.7480417"
                           y3="3.5755"
                           yFract="0.49368148"
                           z3="5.53184"
                           zFract="0.76380002"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.56722"
                           xFract="0.76868506"
                           y3="5.3760"
                           yFract="0.74228266"
                           z3="3.62961"
                           zFract="0.50115264"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4s5;s5s7;;;s9;;s2s6s10;s13;s4s8s12;s3s11s15;s12;s8s11;s10;s18;s3s16s19;s7s8;s14s17s21;s2s6s13s18s22;s4s12s15s22;s3s11s16s19s21;s2s10s18s20s24s26;s14s17s23;s8s11s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s6s13s14s22s24s25s28s29s30;s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.348">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13223"
                           xFract="0.98477133"
                           y3="0.0255"
                           yFract="0.00352087"
                           z3="7.2136"
                           zFract="0.99600636"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23297"
                           xFract="0.99868085"
                           y3="1.88974"
                           yFract="0.26092285"
                           z3="1.98824"
                           zFract="0.27452308"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82782"
                           xFract="0.25237334"
                           y3="7.11634"
                           yFract="0.98257734"
                           z3="1.83679"
                           zFract="0.25361186"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58409"
                           xFract="0.21872071"
                           y3="1.88368"
                           yFract="0.26008612"
                           z3="7.14918"
                           zFract="0.98711168"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10926"
                           xFract="0.0150859"
                           y3="0.04372"
                           yFract="0.00603657"
                           z3="3.5644"
                           zFract="0.49214887"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13575"
                           xFract="0.98525735"
                           y3="1.86963"
                           yFract="0.25814619"
                           z3="5.37121"
                           zFract="0.74162129"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85604"
                           xFract="0.25626978"
                           y3="0.07512"
                           yFract="0.01037207"
                           z3="5.37578"
                           zFract="0.74225229"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.95707"
                           xFract="0.27021933"
                           y3="1.77348"
                           yFract="0.24487043"
                           z3="3.5848"
                           zFract="0.49496557"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01074"
                           xFract="0.00148291"
                           y3="3.66997"
                           yFract="0.50672528"
                           z3="0.11278"
                           zFract="0.01557192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20245"
                           xFract="0.99446685"
                           y3="5.38992"
                           yFract="0.74420464"
                           z3="1.83197"
                           zFract="0.25294635"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84322"
                           xFract="0.25449967"
                           y3="3.82515"
                           yFract="0.52815151"
                           z3="1.81214"
                           zFract="0.25020835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87866"
                           xFract="0.259393"
                           y3="5.47597"
                           yFract="0.75608586"
                           z3="7.19675"
                           zFract="0.99367983"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16724"
                           xFract="0.98960528"
                           y3="3.67632"
                           yFract="0.50760205"
                           z3="3.71699"
                           zFract="0.51321749"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22787"
                           xFract="0.99797667"
                           y3="5.48437"
                           yFract="0.75724568"
                           z3="5.43896"
                           zFract="0.75097576"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82106"
                           xFract="0.25143997"
                           y3="3.6287"
                           yFract="0.50102699"
                           z3="5.4184"
                           zFract="0.74813698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86266"
                           xFract="0.25718382"
                           y3="5.45593"
                           yFract="0.75331887"
                           z3="3.74932"
                           zFract="0.5176814"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60995"
                           xFract="0.49843811"
                           y3="7.17859"
                           yFract="0.99117241"
                           z3="7.22504"
                           zFract="0.99758592"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44631"
                           xFract="0.47584378"
                           y3="1.8321"
                           yFract="0.2529643"
                           z3="1.7345"
                           zFract="0.23948833"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57254"
                           xFract="0.76941961"
                           y3="7.23568"
                           yFract="0.99905503"
                           z3="1.81979"
                           zFract="0.25126461"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38312"
                           xFract="0.74326575"
                           y3="1.7208"
                           yFract="0.23759673"
                           z3="0.05874"
                           zFract="0.00811043"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61792"
                           xFract="0.49953856"
                           y3="7.20612"
                           yFract="0.99497358"
                           z3="3.52901"
                           zFract="0.48726245"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74248"
                           xFract="0.51673698"
                           y3="1.69088"
                           yFract="0.23346557"
                           z3="5.42789"
                           zFract="0.74944729"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5043"
                           xFract="0.75999748"
                           y3="7.15042"
                           yFract="0.98728289"
                           z3="5.37674"
                           zFract="0.74238484"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38644"
                           xFract="0.74372415"
                           y3="1.84867"
                           yFract="0.25525217"
                           z3="3.51409"
                           zFract="0.4852024"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4322"
                           xFract="0.47389556"
                           y3="3.43499"
                           yFract="0.47428079"
                           z3="7.11556"
                           zFract="0.98246965"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64178"
                           xFract="0.50283299"
                           y3="5.45429"
                           yFract="0.75309243"
                           z3="1.88889"
                           zFract="0.26080549"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25503"
                           xFract="0.72557992"
                           y3="3.64034"
                           yFract="0.50263416"
                           z3="1.76757"
                           zFract="0.24405442"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42408"
                           xFract="0.74892123"
                           y3="5.57797"
                           yFract="0.77016935"
                           z3="7.23848"
                           zFract="0.99944163"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67265"
                           xFract="0.50709532"
                           y3="3.55168"
                           yFract="0.49039258"
                           z3="3.77276"
                           zFract="0.52091785"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.86153"
                           xFract="0.53317462"
                           y3="5.36187"
                           yFract="0.74033169"
                           z3="5.36552"
                           zFract="0.74083565"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41196"
                           xFract="0.74724778"
                           y3="3.57342"
                           yFract="0.49339429"
                           z3="5.53385"
                           zFract="0.76407755"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5540"
                           xFract="0.76685973"
                           y3="5.38154"
                           yFract="0.74304759"
                           z3="3.63566"
                           zFract="0.50198798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4s5;s5s7;;;s9;;s2s6s10;s13;s4s8s12;s3s11s15;s12;s8s11;s10;s2s18;s3s16s19;s7s8;s14s17s21;s2s6s13s18s22;s4s12s15s22;s3s11s16s19s21;s2s10s18s20s24s26;s14s17s23;s8s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s6s13s14s22s24s25s28s29s30;s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.349">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13383"
                           xFract="0.98499225"
                           y3="0.03497"
                           yFract="0.00482843"
                           z3="7.21505"
                           zFract="0.99620657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22583"
                           xFract="0.997695"
                           y3="1.88642"
                           yFract="0.26046445"
                           z3="1.97122"
                           zFract="0.27217307"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83237"
                           xFract="0.25300158"
                           y3="7.12031"
                           yFract="0.9831255"
                           z3="1.83698"
                           zFract="0.2536381"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58073"
                           xFract="0.21825678"
                           y3="1.88237"
                           yFract="0.25990525"
                           z3="7.16277"
                           zFract="0.98898809"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10331"
                           xFract="0.01426436"
                           y3="0.04027"
                           yFract="0.00556022"
                           z3="3.56696"
                           zFract="0.49250234"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13904"
                           xFract="0.98571161"
                           y3="1.87513"
                           yFract="0.2589056"
                           z3="5.36922"
                           zFract="0.74134653"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85165"
                           xFract="0.25566363"
                           y3="0.08007"
                           yFract="0.01105554"
                           z3="5.37815"
                           zFract="0.74257952"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94917"
                           xFract="0.26912855"
                           y3="1.76753"
                           yFract="0.2440489"
                           z3="3.57958"
                           zFract="0.49424482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01218"
                           xFract="0.00168173"
                           y3="3.66984"
                           yFract="0.50670733"
                           z3="0.10831"
                           zFract="0.01495473"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19656"
                           xFract="0.99365359"
                           y3="5.3892"
                           yFract="0.74410523"
                           z3="1.8310"
                           zFract="0.25281242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8380"
                           xFract="0.25377893"
                           y3="3.81246"
                           yFract="0.52639936"
                           z3="1.81522"
                           zFract="0.25063362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87006"
                           xFract="0.25820556"
                           y3="5.47607"
                           yFract="0.75609967"
                           z3="7.19638"
                           zFract="0.99362874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16428"
                           xFract="0.98919658"
                           y3="3.66692"
                           yFract="0.50630416"
                           z3="3.71352"
                           zFract="0.51273838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23249"
                           xFract="0.99861457"
                           y3="5.4835"
                           yFract="0.75712555"
                           z3="5.43936"
                           zFract="0.75103099"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82469"
                           xFract="0.25194117"
                           y3="3.62153"
                           yFract="0.500037"
                           z3="5.41884"
                           zFract="0.74819773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86099"
                           xFract="0.25695324"
                           y3="5.46893"
                           yFract="0.75511382"
                           z3="3.74788"
                           zFract="0.51748258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60846"
                           xFract="0.49823238"
                           y3="7.17398"
                           yFract="0.9905359"
                           z3="7.22194"
                           zFract="0.9971579"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44442"
                           xFract="0.47558282"
                           y3="1.84226"
                           yFract="0.25436712"
                           z3="1.73883"
                           zFract="0.24008619"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57517"
                           xFract="0.76978274"
                           y3="7.23969"
                           yFract="0.9996087"
                           z3="1.81879"
                           zFract="0.25112654"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39915"
                           xFract="0.74547906"
                           y3="1.72691"
                           yFract="0.23844036"
                           z3="0.05999"
                           zFract="0.00828302"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62029"
                           xFract="0.49986579"
                           y3="7.20399"
                           yFract="0.99467948"
                           z3="3.53639"
                           zFract="0.48828143"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74894"
                           xFract="0.51762894"
                           y3="1.68708"
                           yFract="0.23294089"
                           z3="5.42386"
                           zFract="0.74889086"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50334"
                           xFract="0.75986493"
                           y3="7.15402"
                           yFract="0.98777995"
                           z3="5.35479"
                           zFract="0.73935413"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39418"
                           xFract="0.74479284"
                           y3="1.84288"
                           yFract="0.25445273"
                           z3="3.51639"
                           zFract="0.48551997"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.44477"
                           xFract="0.47563115"
                           y3="3.4434"
                           yFract="0.47544199"
                           z3="7.11734"
                           zFract="0.98271542"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63973"
                           xFract="0.50254994"
                           y3="5.44731"
                           yFract="0.75212868"
                           z3="1.89342"
                           zFract="0.26143096"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26093"
                           xFract="0.72639456"
                           y3="3.63962"
                           yFract="0.50253475"
                           z3="1.76613"
                           zFract="0.2438556"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42703"
                           xFract="0.74932855"
                           y3="5.57427"
                           yFract="0.76965848"
                           z3="7.23992"
                           zFract="0.99964046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67235"
                           xFract="0.50705389"
                           y3="3.55374"
                           yFract="0.49067701"
                           z3="3.77863"
                           zFract="0.52172834"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.86421"
                           xFract="0.53354466"
                           y3="5.3594"
                           yFract="0.73999064"
                           z3="5.3715"
                           zFract="0.74166133"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40697"
                           xFract="0.7465588"
                           y3="3.57141"
                           yFract="0.49311676"
                           z3="5.53609"
                           zFract="0.76438684"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5403"
                           xFract="0.76496812"
                           y3="5.38744"
                           yFract="0.74386222"
                           z3="3.64097"
                           zFract="0.50272115"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4s5;s5s7;;;s9;;s2s6s10;s13;s4s8s12;s3s11s15;s12;s8s11;s10;s2s18;s3s16s19;s7s8;s14s17s21;s2s6s13s18s22;s4s12s15s22;s3s11s16s19s21;s2s10s18s20s24s26;s14s17s23;s8s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s6s13s14s22s24s25s28s29s30;s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.350">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13694"
                           xFract="0.98542166"
                           y3="0.04415"
                           yFract="0.00609594"
                           z3="7.2165"
                           zFract="0.99640678"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21958"
                           xFract="0.99683204"
                           y3="1.88341"
                           yFract="0.26004884"
                           z3="1.95363"
                           zFract="0.26974436"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83629"
                           xFract="0.25354283"
                           y3="7.12479"
                           yFract="0.98374406"
                           z3="1.83642"
                           zFract="0.25356078"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57825"
                           xFract="0.21791436"
                           y3="1.88004"
                           yFract="0.25958354"
                           z3="7.17659"
                           zFract="0.99089627"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09708"
                           xFract="0.01340417"
                           y3="0.03669"
                           yFract="0.00506591"
                           z3="3.57005"
                           zFract="0.49292898"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14265"
                           xFract="0.98621006"
                           y3="1.87987"
                           yFract="0.25956006"
                           z3="5.3674"
                           zFract="0.74109523"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84713"
                           xFract="0.25503954"
                           y3="0.08454"
                           yFract="0.01167273"
                           z3="5.38114"
                           zFract="0.74299236"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94051"
                           xFract="0.26793284"
                           y3="1.76248"
                           yFract="0.24335163"
                           z3="3.5750"
                           zFract="0.49361245"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01292"
                           xFract="0.00178391"
                           y3="3.66984"
                           yFract="0.50670733"
                           z3="0.10332"
                           zFract="0.01426574"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19123"
                           xFract="0.99291766"
                           y3="5.38874"
                           yFract="0.74404172"
                           z3="1.82998"
                           zFract="0.25267158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83286"
                           xFract="0.25306923"
                           y3="3.79918"
                           yFract="0.52456575"
                           z3="1.81872"
                           zFract="0.25111688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86138"
                           xFract="0.25700709"
                           y3="5.4760"
                           yFract="0.75609"
                           z3="7.19572"
                           zFract="0.99353761"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1623"
                           xFract="0.9889232"
                           y3="3.6575"
                           yFract="0.5050035"
                           z3="3.70959"
                           zFract="0.51219575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23756"
                           xFract="0.9993146"
                           y3="5.48215"
                           yFract="0.75693916"
                           z3="5.44012"
                           zFract="0.75113593"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82747"
                           xFract="0.25232502"
                           y3="3.6146"
                           yFract="0.49908015"
                           z3="5.41882"
                           zFract="0.74819497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85918"
                           xFract="0.25670333"
                           y3="5.48095"
                           yFract="0.75677347"
                           z3="3.74616"
                           zFract="0.51724509"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60692"
                           xFract="0.49801975"
                           y3="7.1702"
                           yFract="0.99001398"
                           z3="7.21914"
                           zFract="0.99677129"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44332"
                           xFract="0.47543094"
                           y3="1.85176"
                           yFract="0.25567882"
                           z3="1.74281"
                           zFract="0.24063572"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57652"
                           xFract="0.76996914"
                           y3="0.00111"
                           yFract="0.00015326"
                           z3="1.81834"
                           zFract="0.25106441"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41475"
                           xFract="0.74763301"
                           y3="1.73347"
                           yFract="0.23934612"
                           z3="0.06118"
                           zFract="0.00844733"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6234"
                           xFract="0.5002952"
                           y3="7.20225"
                           yFract="0.99443923"
                           z3="3.54406"
                           zFract="0.48934046"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75468"
                           xFract="0.51842148"
                           y3="1.68339"
                           yFract="0.2324314"
                           z3="5.41993"
                           zFract="0.74834823"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50206"
                           xFract="0.7596882"
                           y3="7.15873"
                           yFract="0.98843028"
                           z3="5.33331"
                           zFract="0.73638831"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40148"
                           xFract="0.74580077"
                           y3="1.83681"
                           yFract="0.25361462"
                           z3="3.5191"
                           zFract="0.48589414"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4581"
                           xFract="0.47747167"
                           y3="3.45258"
                           yFract="0.4767095"
                           z3="7.1199"
                           zFract="0.98306889"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63809"
                           xFract="0.5023235"
                           y3="5.44034"
                           yFract="0.75116631"
                           z3="1.89724"
                           zFract="0.2619584"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26719"
                           xFract="0.72725889"
                           y3="3.63878"
                           yFract="0.50241877"
                           z3="1.7645"
                           zFract="0.24363054"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42983"
                           xFract="0.74971515"
                           y3="5.56919"
                           yFract="0.76895707"
                           z3="7.24176"
                           zFract="0.99989451"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67171"
                           xFract="0.50696553"
                           y3="3.5561"
                           yFract="0.49100286"
                           z3="3.78313"
                           zFract="0.52234967"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.86491"
                           xFract="0.53364131"
                           y3="5.35777"
                           yFract="0.73976558"
                           z3="5.37787"
                           zFract="0.74254086"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40281"
                           xFract="0.74598441"
                           y3="3.56946"
                           yFract="0.49284752"
                           z3="5.53851"
                           zFract="0.76472097"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52633"
                           xFract="0.76303924"
                           y3="5.39352"
                           yFract="0.74470171"
                           z3="3.64548"
                           zFract="0.50334386"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4s5;s5s7;;;s9;;s2s6s10;s13;s4s8s12;s3s11s15;s12;s8s11;s2;s2s18s19;s3s16;s7s8;s14s17s21;s2s6s13s18s19s22;s4s12s15s22;s3s11s16s21;s2s10s18s20s24s26;s14s17s23;s8s15s16s18s22s24s26s27;s15s16s17s21s23s25s28s29;s6s13s14s22s24s25s28s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.351">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.14141"
                           xFract="0.98603885"
                           y3="0.0529"
                           yFract="0.00730408"
                           z3="7.21789"
                           zFract="0.9965987"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21424"
                           xFract="0.99609473"
                           y3="1.88071"
                           yFract="0.25967605"
                           z3="1.93566"
                           zFract="0.26726318"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83957"
                           xFract="0.25399571"
                           y3="7.12973"
                           yFract="0.98442615"
                           z3="1.83513"
                           zFract="0.25338266"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57674"
                           xFract="0.21770587"
                           y3="1.87679"
                           yFract="0.2591348"
                           z3="7.19052"
                           zFract="0.99281963"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09064"
                           xFract="0.01251497"
                           y3="0.03303"
                           yFract="0.00456056"
                           z3="3.57356"
                           zFract="0.49341362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14658"
                           xFract="0.98675268"
                           y3="1.88384"
                           yFract="0.26010822"
                           z3="5.36578"
                           zFract="0.74087155"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84249"
                           xFract="0.25439888"
                           y3="0.08857"
                           yFract="0.01222916"
                           z3="5.38471"
                           zFract="0.74348528"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93117"
                           xFract="0.26664323"
                           y3="1.75831"
                           yFract="0.24277586"
                           z3="3.57107"
                           zFract="0.49306982"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01297"
                           xFract="0.00179081"
                           y3="3.66999"
                           yFract="0.50672804"
                           z3="0.09784"
                           zFract="0.0135091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18646"
                           xFract="0.99225905"
                           y3="5.38854"
                           yFract="0.7440141"
                           z3="1.82898"
                           zFract="0.25253351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82779"
                           xFract="0.2523692"
                           y3="3.78548"
                           yFract="0.52267414"
                           z3="1.82262"
                           zFract="0.25165536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85269"
                           xFract="0.25580723"
                           y3="5.47574"
                           yFract="0.7560541"
                           z3="7.19483"
                           zFract="0.99341473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16122"
                           xFract="0.98877408"
                           y3="3.64822"
                           yFract="0.50372218"
                           z3="3.70521"
                           zFract="0.51159099"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00046"
                           xFract="0.00006351"
                           y3="5.48036"
                           yFract="0.756692"
                           z3="5.44118"
                           zFract="0.75128229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82944"
                           xFract="0.25259702"
                           y3="3.60793"
                           yFract="0.49815921"
                           z3="5.41838"
                           zFract="0.74813421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85723"
                           xFract="0.25643408"
                           y3="5.4919"
                           yFract="0.75828537"
                           z3="3.7442"
                           zFract="0.51697447"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60542"
                           xFract="0.49781264"
                           y3="7.16727"
                           yFract="0.98960942"
                           z3="7.21664"
                           zFract="0.99642611"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44307"
                           xFract="0.47539642"
                           y3="1.86053"
                           yFract="0.25688973"
                           z3="1.74643"
                           zFract="0.24113555"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57658"
                           xFract="0.76997743"
                           y3="0.00493"
                           yFract="0.0006807"
                           z3="1.81839"
                           zFract="0.25107131"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42976"
                           xFract="0.74970549"
                           y3="1.74038"
                           yFract="0.2403002"
                           z3="0.06229"
                           zFract="0.00860059"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62716"
                           xFract="0.50081436"
                           y3="7.2009"
                           yFract="0.99425283"
                           z3="3.5519"
                           zFract="0.49042295"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75966"
                           xFract="0.51910908"
                           y3="1.67986"
                           yFract="0.231944"
                           z3="5.4162"
                           zFract="0.74783321"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50055"
                           xFract="0.75947971"
                           y3="7.16442"
                           yFract="0.98921591"
                           z3="5.31259"
                           zFract="0.73352743"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40828"
                           xFract="0.74673967"
                           y3="1.83055"
                           yFract="0.25275028"
                           z3="3.52216"
                           zFract="0.48631665"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.47201"
                           xFract="0.47939227"
                           y3="3.46241"
                           yFract="0.47806676"
                           z3="7.12317"
                           zFract="0.98352039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63682"
                           xFract="0.50214815"
                           y3="5.43342"
                           yFract="0.75021084"
                           z3="1.90035"
                           zFract="0.26238781"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.27374"
                           xFract="0.72816328"
                           y3="3.63783"
                           yFract="0.5022876"
                           z3="1.76276"
                           zFract="0.24339029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43252"
                           xFract="0.75008657"
                           y3="5.56292"
                           yFract="0.76809134"
                           z3="0.00141"
                           zFract="0.00019468"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67075"
                           xFract="0.50683298"
                           y3="3.5587"
                           yFract="0.49136185"
                           z3="3.78624"
                           zFract="0.52277908"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.86362"
                           xFract="0.5334632"
                           y3="5.35699"
                           yFract="0.73965789"
                           z3="5.38462"
                           zFract="0.74347286"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39954"
                           xFract="0.74553291"
                           y3="3.5676"
                           yFract="0.4925907"
                           z3="5.54106"
                           zFract="0.76507306"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51232"
                           xFract="0.76110483"
                           y3="5.39961"
                           yFract="0.74554258"
                           z3="3.64912"
                           zFract="0.50384645"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4s5;s5s7;;;s8s9;;s2s6s10;s12;s4s8s12s14;s3s11s14s15;s12;s8s11;s2;s2s18s19;s3s16;s7s8;s17s21;s2s6s13s18s19s22;s4s12s15s22;s3s11s16s21;s2s10s18s20s24s26;s10s26s27;s8s15s16s18s22s24s26s27;s15s16s17s21s23s25s29;s6s13s22s24s25s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.352">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.14711"
                           xFract="0.98682586"
                           y3="0.0611"
                           yFract="0.00843629"
                           z3="7.21917"
                           zFract="0.99677543"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20979"
                           xFract="0.9954803"
                           y3="1.87828"
                           yFract="0.25934053"
                           z3="1.91749"
                           zFract="0.26475439"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84223"
                           xFract="0.25436298"
                           y3="7.13506"
                           yFract="0.98516208"
                           z3="1.83318"
                           zFract="0.25311342"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57628"
                           xFract="0.21764236"
                           y3="1.87277"
                           yFract="0.25857974"
                           z3="7.20445"
                           zFract="0.99474299"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08409"
                           xFract="0.01161059"
                           y3="0.02935"
                           yFract="0.00405245"
                           z3="3.5774"
                           zFract="0.49394382"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1508"
                           xFract="0.98733535"
                           y3="1.88701"
                           yFract="0.26054591"
                           z3="5.3644"
                           zFract="0.74068101"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83776"
                           xFract="0.25374579"
                           y3="0.09218"
                           yFract="0.01272761"
                           z3="5.38884"
                           zFract="0.74405553"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92123"
                           xFract="0.26527078"
                           y3="1.75502"
                           yFract="0.2423216"
                           z3="3.56779"
                           zFract="0.49261694"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01241"
                           xFract="0.00171349"
                           y3="3.67031"
                           yFract="0.50677222"
                           z3="0.09191"
                           zFract="0.01269033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18231"
                           xFract="0.99168605"
                           y3="5.38857"
                           yFract="0.74401825"
                           z3="1.82801"
                           zFract="0.25239958"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82279"
                           xFract="0.25167883"
                           y3="3.77153"
                           yFract="0.52074802"
                           z3="1.82687"
                           zFract="0.25224217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84404"
                           xFract="0.25461289"
                           y3="5.47528"
                           yFract="0.75599059"
                           z3="7.19376"
                           zFract="0.99326699"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16097"
                           xFract="0.98873956"
                           y3="3.63923"
                           yFract="0.5024809"
                           z3="3.70041"
                           zFract="0.51092823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00612"
                           xFract="0.00084501"
                           y3="5.47817"
                           yFract="0.75638962"
                           z3="5.4425"
                           zFract="0.75146454"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83067"
                           xFract="0.25276685"
                           y3="3.60154"
                           yFract="0.49727692"
                           z3="5.41757"
                           zFract="0.74802237"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85514"
                           xFract="0.25614551"
                           y3="5.50171"
                           yFract="0.75963987"
                           z3="3.74201"
                           zFract="0.51667209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60401"
                           xFract="0.49761796"
                           y3="7.16517"
                           yFract="0.98931947"
                           z3="7.21447"
                           zFract="0.99612649"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4437"
                           xFract="0.47548341"
                           y3="1.86856"
                           yFract="0.25799845"
                           z3="1.74966"
                           zFract="0.24158153"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57534"
                           xFract="0.76980622"
                           y3="0.00858"
                           yFract="0.00118467"
                           z3="1.81888"
                           zFract="0.25113897"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44402"
                           xFract="0.75167442"
                           y3="1.74758"
                           yFract="0.24129433"
                           z3="0.06328"
                           zFract="0.00873729"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63147"
                           xFract="0.50140945"
                           y3="7.19996"
                           yFract="0.99412304"
                           z3="3.55981"
                           zFract="0.49151511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76385"
                           xFract="0.51968761"
                           y3="1.67655"
                           yFract="0.23148698"
                           z3="5.41273"
                           zFract="0.7473541"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4989"
                           xFract="0.75925189"
                           y3="7.17099"
                           yFract="0.99012306"
                           z3="5.29288"
                           zFract="0.730806"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41456"
                           xFract="0.74760677"
                           y3="1.82421"
                           yFract="0.2518749"
                           z3="3.5255"
                           zFract="0.48677781"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48628"
                           xFract="0.48136257"
                           y3="3.47277"
                           yFract="0.4794972"
                           z3="7.12711"
                           zFract="0.9840644"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63585"
                           xFract="0.50201421"
                           y3="5.42659"
                           yFract="0.7492678"
                           z3="1.90274"
                           zFract="0.2627178"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28055"
                           xFract="0.72910356"
                           y3="3.63678"
                           yFract="0.50214262"
                           z3="1.76099"
                           zFract="0.2431459"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43511"
                           xFract="0.75044418"
                           y3="5.55564"
                           yFract="0.76708617"
                           z3="0.00384"
                           zFract="0.0005302"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6695"
                           xFract="0.50666039"
                           y3="3.56145"
                           yFract="0.49174155"
                           z3="3.78798"
                           zFract="0.52301932"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.8604"
                           xFract="0.5330186"
                           y3="5.35705"
                           yFract="0.73966617"
                           z3="5.39173"
                           zFract="0.74445456"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39717"
                           xFract="0.74520568"
                           y3="3.56584"
                           yFract="0.4923477"
                           z3="5.54367"
                           zFract="0.76543343"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49847"
                           xFract="0.75919251"
                           y3="5.40554"
                           yFract="0.74636135"
                           z3="3.65186"
                           zFract="0.50422477"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a8 a11" order="S"/>
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                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a30" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4s5;s5s7;;;s8s9;;s2s6s10;s12;s4s8s12s14;s3s11s14s15;s12;s8s11;s2;s2s18s19;s3s16;s7s8;s21;s2s6s13s18s19s22;s4s12s15s22;s3s11s16s21;s2s10s18s20s24s26;s10s26s27;s8s15s16s18s22s24s26s27;s15s16s17s21s23s25s29;s6s13s22s24s25s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.353">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15385"
                           xFract="0.98775648"
                           y3="0.0686"
                           yFract="0.00947184"
                           z3="7.22027"
                           zFract="0.99692731"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20621"
                           xFract="0.994986"
                           y3="1.8761"
                           yFract="0.25903953"
                           z3="1.89934"
                           zFract="0.26224835"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84429"
                           xFract="0.25464741"
                           y3="7.14073"
                           yFract="0.98594496"
                           z3="1.83061"
                           zFract="0.25275857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57693"
                           xFract="0.21773211"
                           y3="1.8681"
                           yFract="0.25793494"
                           z3="7.21827"
                           zFract="0.99665117"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0775"
                           xFract="0.01070069"
                           y3="0.02568"
                           yFract="0.00354573"
                           z3="3.58144"
                           zFract="0.49450164"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15533"
                           xFract="0.98796083"
                           y3="1.88941"
                           yFract="0.26087729"
                           z3="5.36329"
                           zFract="0.74052775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83299"
                           xFract="0.25308718"
                           y3="0.09539"
                           yFract="0.01317082"
                           z3="5.3935"
                           zFract="0.74469895"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91079"
                           xFract="0.26382929"
                           y3="1.75257"
                           yFract="0.24198332"
                           z3="3.56514"
                           zFract="0.49225104"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01128"
                           xFract="0.00155747"
                           y3="3.67082"
                           yFract="0.50684264"
                           z3="0.08556"
                           zFract="0.01181356"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17877"
                           xFract="0.99119727"
                           y3="5.38882"
                           yFract="0.74405276"
                           z3="1.82712"
                           zFract="0.25227669"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81786"
                           xFract="0.25099813"
                           y3="3.75746"
                           yFract="0.51880532"
                           z3="1.83142"
                           zFract="0.25287041"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8355"
                           xFract="0.25343375"
                           y3="5.47462"
                           yFract="0.75589946"
                           z3="7.19259"
                           zFract="0.99310544"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16145"
                           xFract="0.98880584"
                           y3="3.63066"
                           yFract="0.50129761"
                           z3="3.69521"
                           zFract="0.51021025"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0119"
                           xFract="0.00164307"
                           y3="5.47561"
                           yFract="0.75603616"
                           z3="5.44403"
                           zFract="0.7516758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83121"
                           xFract="0.25284141"
                           y3="3.59544"
                           yFract="0.49643467"
                           z3="5.41647"
                           zFract="0.74787049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85294"
                           xFract="0.25584175"
                           y3="5.51032"
                           yFract="0.76082868"
                           z3="3.73962"
                           zFract="0.51634209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60274"
                           xFract="0.4974426"
                           y3="7.16389"
                           yFract="0.98914274"
                           z3="7.21263"
                           zFract="0.99587243"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44521"
                           xFract="0.4756919"
                           y3="1.87579"
                           yFract="0.25899673"
                           z3="1.75254"
                           zFract="0.24197918"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57284"
                           xFract="0.76946103"
                           y3="0.0120"
                           yFract="0.00165688"
                           z3="1.81974"
                           zFract="0.25125771"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45738"
                           xFract="0.75351908"
                           y3="1.7550"
                           yFract="0.24231884"
                           z3="0.06409"
                           zFract="0.00884912"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63619"
                           xFract="0.50206116"
                           y3="7.19943"
                           yFract="0.99404986"
                           z3="3.56766"
                           zFract="0.49259899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76723"
                           xFract="0.5201543"
                           y3="1.67353"
                           yFract="0.23107"
                           z3="5.40959"
                           zFract="0.74692055"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49719"
                           xFract="0.75901578"
                           y3="7.1783"
                           yFract="0.99113237"
                           z3="5.27443"
                           zFract="0.72825855"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42029"
                           xFract="0.74839793"
                           y3="1.81789"
                           yFract="0.25100227"
                           z3="3.52904"
                           zFract="0.48726659"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50076"
                           xFract="0.48336188"
                           y3="3.48355"
                           yFract="0.48098563"
                           z3="7.13166"
                           zFract="0.98469263"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63513"
                           xFract="0.5019148"
                           y3="5.41988"
                           yFract="0.74834132"
                           z3="1.90441"
                           zFract="0.26294839"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28757"
                           xFract="0.73007283"
                           y3="3.63564"
                           yFract="0.50198522"
                           z3="1.75925"
                           zFract="0.24290565"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4376"
                           xFract="0.75078798"
                           y3="5.54755"
                           yFract="0.76596916"
                           z3="0.00645"
                           zFract="0.00089057"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66797"
                           xFract="0.50644913"
                           y3="3.56431"
                           yFract="0.49213644"
                           z3="3.78839"
                           zFract="0.52307593"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.85533"
                           xFract="0.53231857"
                           y3="5.35793"
                           yFract="0.73978768"
                           z3="5.39919"
                           zFract="0.74548459"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39574"
                           xFract="0.74500823"
                           y3="3.5642"
                           yFract="0.49212125"
                           z3="5.54625"
                           zFract="0.76578966"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48496"
                           xFract="0.75732714"
                           y3="5.41117"
                           yFract="0.7471387"
                           z3="3.65368"
                           zFract="0.50447606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4s5;s5s7;;;s8s9;;s2s6s10;s12;s4s8s12s14;s3s11s14s15;s12;s8s11;s2;s2s18s19;s3s16;s7s8;s21;s2s6s13s18s19s22;s4s12s15s22;s3s11s16s21;s2s10s18s20s24s26;s10s26s27;s8s15s16s18s22s24s26s27;s15s16s17s21s23s25s29;s6s13s22s24s25s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.354">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16147"
                           xFract="0.9888086"
                           y3="0.0753"
                           yFract="0.01039693"
                           z3="7.22118"
                           zFract="0.99705296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20347"
                           xFract="0.99460768"
                           y3="1.87413"
                           yFract="0.25876752"
                           z3="1.8814"
                           zFract="0.25977132"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8458"
                           xFract="0.2548559"
                           y3="7.14667"
                           yFract="0.98676511"
                           z3="1.82749"
                           zFract="0.25232778"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.57874"
                           xFract="0.21798202"
                           y3="1.86292"
                           yFract="0.25721972"
                           z3="7.23185"
                           zFract="0.9985262"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07095"
                           xFract="0.00979631"
                           y3="0.02205"
                           yFract="0.00304452"
                           z3="3.58559"
                           zFract="0.49507465"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16014"
                           xFract="0.98862496"
                           y3="1.89104"
                           yFract="0.26110234"
                           z3="5.36249"
                           zFract="0.74041729"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82819"
                           xFract="0.25242443"
                           y3="0.09822"
                           yFract="0.01356157"
                           z3="5.39863"
                           zFract="0.74540726"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89994"
                           xFract="0.2623312"
                           y3="1.75092"
                           yFract="0.2417555"
                           z3="3.5631"
                           zFract="0.49196937"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00966"
                           xFract="0.00133379"
                           y3="3.67151"
                           yFract="0.50693791"
                           z3="0.07884"
                           zFract="0.01088571"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17586"
                           xFract="0.99079547"
                           y3="5.38929"
                           yFract="0.74411766"
                           z3="1.82635"
                           zFract="0.25217038"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81299"
                           xFract="0.25032572"
                           y3="3.74343"
                           yFract="0.51686815"
                           z3="1.83622"
                           zFract="0.25353316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82714"
                           xFract="0.25227945"
                           y3="5.47376"
                           yFract="0.75578072"
                           z3="7.19138"
                           zFract="0.99293837"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16258"
                           xFract="0.98896186"
                           y3="3.62262"
                           yFract="0.5001875"
                           z3="3.68965"
                           zFract="0.50944256"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01768"
                           xFract="0.00244114"
                           y3="5.47272"
                           yFract="0.75563712"
                           z3="5.44569"
                           zFract="0.751905"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83116"
                           xFract="0.25283451"
                           y3="3.58962"
                           yFract="0.49563108"
                           z3="5.41513"
                           zFract="0.74768548"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85064"
                           xFract="0.25552418"
                           y3="5.51771"
                           yFract="0.76184905"
                           z3="3.73705"
                           zFract="0.51598724"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60165"
                           xFract="0.4972921"
                           y3="7.16339"
                           yFract="0.9890737"
                           z3="7.21114"
                           zFract="0.9956667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.44761"
                           xFract="0.47602328"
                           y3="1.88221"
                           yFract="0.25988316"
                           z3="1.75507"
                           zFract="0.2423285"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56911"
                           xFract="0.76894602"
                           y3="0.01515"
                           yFract="0.00209181"
                           z3="1.82089"
                           zFract="0.2514165"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46973"
                           xFract="0.75522428"
                           y3="1.76256"
                           yFract="0.24336267"
                           z3="0.06469"
                           zFract="0.00893197"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6412"
                           xFract="0.50275291"
                           y3="7.1993"
                           yFract="0.99403191"
                           z3="3.57536"
                           zFract="0.49366215"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76977"
                           xFract="0.52050501"
                           y3="1.67085"
                           yFract="0.23069996"
                           z3="5.40683"
                           zFract="0.74653947"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49549"
                           xFract="0.75878105"
                           y3="7.18619"
                           yFract="0.99222177"
                           z3="5.25746"
                           zFract="0.72591544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42547"
                           xFract="0.74911315"
                           y3="1.81171"
                           yFract="0.25014898"
                           z3="3.53271"
                           zFract="0.48777332"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51525"
                           xFract="0.48536256"
                           y3="3.49464"
                           yFract="0.48251687"
                           z3="7.13674"
                           zFract="0.98539404"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6346"
                           xFract="0.50184162"
                           y3="5.41334"
                           yFract="0.74743832"
                           z3="1.90537"
                           zFract="0.26308094"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29477"
                           xFract="0.73106696"
                           y3="3.63441"
                           yFract="0.50181539"
                           z3="1.75762"
                           zFract="0.24268059"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44001"
                           xFract="0.75112074"
                           y3="5.53884"
                           yFract="0.76476654"
                           z3="0.00917"
                           zFract="0.00126613"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66619"
                           xFract="0.50620336"
                           y3="3.56723"
                           yFract="0.49253962"
                           z3="3.78752"
                           zFract="0.52295581"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.84849"
                           xFract="0.53137415"
                           y3="5.3596"
                           yFract="0.74001826"
                           z3="5.40695"
                           zFract="0.74655603"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39522"
                           xFract="0.74493643"
                           y3="3.56272"
                           yFract="0.49191691"
                           z3="5.54873"
                           zFract="0.76613208"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47192"
                           xFract="0.75552666"
                           y3="5.41636"
                           yFract="0.74785531"
                           z3="3.65459"
                           zFract="0.50460171"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4s5;s5s7;;;s8s9;;s2s6s10;s12;s4s8s12s14;s3s11s14s15;s12;s8s11;s2;s2s18s19;s3s16;s7s8;s21;s2s6s13s18s19s22;s4s12s15s22;s3s11s16s21;s2s10s13s18s20s24s26;s10s26s27;s8s15s16s18s22s24s26s27;s15s16s17s21s23s25s29;s6s13s22s24s25s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.355">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16978"
                           xFract="0.98995599"
                           y3="0.08108"
                           yFract="0.01119499"
                           z3="7.22188"
                           zFract="0.99714961"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20151"
                           xFract="0.99433706"
                           y3="1.87234"
                           yFract="0.25852037"
                           z3="1.86387"
                           zFract="0.25735089"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84679"
                           xFract="0.2549926"
                           y3="7.15281"
                           yFract="0.98761288"
                           z3="1.82389"
                           zFract="0.25183072"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58177"
                           xFract="0.21840038"
                           y3="1.85737"
                           yFract="0.25645341"
                           z3="0.00256"
                           zFract="0.00035347"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06451"
                           xFract="0.00890712"
                           y3="0.01849"
                           yFract="0.00255298"
                           z3="3.58976"
                           zFract="0.49565041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16523"
                           xFract="0.98932775"
                           y3="1.89192"
                           yFract="0.26122385"
                           z3="5.36201"
                           zFract="0.74035102"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8234"
                           xFract="0.25176306"
                           y3="0.10068"
                           yFract="0.01390123"
                           z3="5.40418"
                           zFract="0.74617357"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88878"
                           xFract="0.2607903"
                           y3="1.75002"
                           yFract="0.24163123"
                           z3="3.56164"
                           zFract="0.49176779"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00764"
                           xFract="0.00105488"
                           y3="3.67237"
                           yFract="0.50705666"
                           z3="0.07178"
                           zFract="0.00991091"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17359"
                           xFract="0.99048205"
                           y3="5.38996"
                           yFract="0.74421017"
                           z3="1.82571"
                           zFract="0.25208201"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80819"
                           xFract="0.24966296"
                           y3="3.72958"
                           yFract="0.51495584"
                           z3="1.84122"
                           zFract="0.25422353"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81902"
                           xFract="0.2511583"
                           y3="5.47268"
                           yFract="0.7556316"
                           z3="7.19018"
                           zFract="0.99277269"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16428"
                           xFract="0.98919658"
                           y3="3.6152"
                           yFract="0.499163"
                           z3="3.68375"
                           zFract="0.50862793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02335"
                           xFract="0.00322401"
                           y3="5.46956"
                           yFract="0.75520081"
                           z3="5.44744"
                           zFract="0.75214663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83058"
                           xFract="0.25275443"
                           y3="3.58408"
                           yFract="0.49486615"
                           z3="5.41363"
                           zFract="0.74747837"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84825"
                           xFract="0.25519418"
                           y3="5.52389"
                           yFract="0.76270234"
                           z3="3.7343"
                           zFract="0.51560754"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60079"
                           xFract="0.49717336"
                           y3="7.16363"
                           yFract="0.98910684"
                           z3="7.2100"
                           zFract="0.9955093"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4509"
                           xFract="0.47647754"
                           y3="1.88779"
                           yFract="0.26065361"
                           z3="1.7573"
                           zFract="0.24263641"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56421"
                           xFract="0.76826946"
                           y3="0.01801"
                           yFract="0.0024867"
                           z3="1.82225"
                           zFract="0.25160427"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48099"
                           xFract="0.75677899"
                           y3="1.77018"
                           yFract="0.24441479"
                           z3="0.06502"
                           zFract="0.00897753"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64635"
                           xFract="0.50346399"
                           y3="7.19957"
                           yFract="0.99406919"
                           z3="3.58279"
                           zFract="0.49468804"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77146"
                           xFract="0.52073835"
                           y3="1.66859"
                           yFract="0.23038791"
                           z3="5.40451"
                           zFract="0.74621914"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49388"
                           xFract="0.75855876"
                           y3="7.19454"
                           yFract="0.99337469"
                           z3="5.24216"
                           zFract="0.72380292"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43011"
                           xFract="0.74975382"
                           y3="1.80575"
                           yFract="0.24932606"
                           z3="3.53644"
                           zFract="0.48828834"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52961"
                           xFract="0.4873453"
                           y3="3.50597"
                           yFract="0.48408124"
                           z3="7.14231"
                           zFract="0.98616311"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63418"
                           xFract="0.50178363"
                           y3="5.4070"
                           yFract="0.74656294"
                           z3="1.90564"
                           zFract="0.26311822"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30212"
                           xFract="0.7320818"
                           y3="3.63312"
                           yFract="0.50163727"
                           z3="1.75617"
                           zFract="0.24248038"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44235"
                           xFract="0.75144383"
                           y3="5.52966"
                           yFract="0.76349902"
                           z3="0.01194"
                           zFract="0.0016486"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66421"
                           xFract="0.50592998"
                           y3="3.57015"
                           yFract="0.49294279"
                           z3="3.78543"
                           zFract="0.52266724"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.84001"
                           xFract="0.53020328"
                           y3="5.36199"
                           yFract="0.74034825"
                           z3="5.41497"
                           zFract="0.74766338"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39559"
                           xFract="0.74498752"
                           y3="3.56142"
                           yFract="0.49173741"
                           z3="5.55102"
                           zFract="0.76644827"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4595"
                           xFract="0.75381179"
                           y3="5.42099"
                           yFract="0.74849459"
                           z3="3.65461"
                           zFract="0.50460447"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s5;s5s7;s4;;s4s8s9;;s2s6s10;s12;s8s12s14;s3s11s14s15;s12;s4s8s11;s2;s2s18s19;s3s16;s7s8;s21;s2s6s13s18s19s22;s12s15s22;s3s11s16s21;s2s10s13s18s20s24s26;s10s26s27;s8s15s16s18s22s24s26s27;s15s16s17s21s23s25s29;s6s13s22s24s25s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.356">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17862"
                           xFract="0.99117656"
                           y3="0.08587"
                           yFract="0.01185636"
                           z3="7.22235"
                           zFract="0.99721451"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20027"
                           xFract="0.99416585"
                           y3="1.87069"
                           yFract="0.25829255"
                           z3="1.84694"
                           zFract="0.25501331"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84729"
                           xFract="0.25506163"
                           y3="7.1591"
                           yFract="0.98848136"
                           z3="1.81988"
                           zFract="0.25127704"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.58604"
                           xFract="0.21898995"
                           y3="1.85158"
                           yFract="0.25565397"
                           z3="0.01534"
                           zFract="0.00211805"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05826"
                           xFract="0.00804416"
                           y3="0.01501"
                           yFract="0.00207248"
                           z3="3.59384"
                           zFract="0.49621375"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17057"
                           xFract="0.99006507"
                           y3="1.89208"
                           yFract="0.26124594"
                           z3="5.36187"
                           zFract="0.74033169"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81865"
                           xFract="0.25110721"
                           y3="0.1028"
                           yFract="0.01419395"
                           z3="5.4101"
                           zFract="0.74699097"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8774"
                           xFract="0.25921902"
                           y3="1.74981"
                           yFract="0.24160224"
                           z3="3.56074"
                           zFract="0.49164352"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0053"
                           xFract="0.00073179"
                           y3="3.6734"
                           yFract="0.50719887"
                           z3="0.06443"
                           zFract="0.00889607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17196"
                           xFract="0.99025699"
                           y3="5.39083"
                           yFract="0.74433029"
                           z3="1.82523"
                           zFract="0.25201573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80344"
                           xFract="0.24900711"
                           y3="3.71601"
                           yFract="0.51308218"
                           z3="1.84637"
                           zFract="0.25493461"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81118"
                           xFract="0.2500758"
                           y3="5.47139"
                           yFract="0.75545349"
                           z3="7.18905"
                           zFract="0.99261666"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16648"
                           xFract="0.98950035"
                           y3="3.60846"
                           yFract="0.49823238"
                           z3="3.67754"
                           zFract="0.5077705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02881"
                           xFract="0.00397789"
                           y3="5.46615"
                           yFract="0.75472998"
                           z3="5.44921"
                           zFract="0.75239102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82957"
                           xFract="0.25261497"
                           y3="3.57882"
                           yFract="0.49413989"
                           z3="5.41204"
                           zFract="0.74725883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8458"
                           xFract="0.2548559"
                           y3="5.52886"
                           yFract="0.76338856"
                           z3="3.73138"
                           zFract="0.51520437"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60019"
                           xFract="0.49709052"
                           y3="7.16457"
                           yFract="0.98923663"
                           z3="7.20922"
                           zFract="0.9954016"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.45505"
                           xFract="0.47705054"
                           y3="1.89252"
                           yFract="0.26130669"
                           z3="1.75925"
                           zFract="0.24290565"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5582"
                           xFract="0.76743964"
                           y3="0.02055"
                           yFract="0.00283741"
                           z3="1.82372"
                           zFract="0.25180724"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49108"
                           xFract="0.75817215"
                           y3="1.77779"
                           yFract="0.24546553"
                           z3="0.06505"
                           zFract="0.00898168"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65149"
                           xFract="0.50417368"
                           y3="7.20022"
                           yFract="0.99415894"
                           z3="3.58986"
                           zFract="0.49566422"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77228"
                           xFract="0.52085157"
                           y3="1.66681"
                           yFract="0.23014214"
                           z3="5.40265"
                           zFract="0.74596232"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49241"
                           xFract="0.75835579"
                           y3="7.2032"
                           yFract="0.9945704"
                           z3="5.22871"
                           zFract="0.72194583"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43421"
                           xFract="0.75031992"
                           y3="1.80012"
                           yFract="0.24854871"
                           z3="3.54015"
                           zFract="0.48880059"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54368"
                           xFract="0.48928799"
                           y3="3.51745"
                           yFract="0.48566632"
                           z3="7.1483"
                           zFract="0.98699017"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63382"
                           xFract="0.50173393"
                           y3="5.4009"
                           yFract="0.74572069"
                           z3="1.90522"
                           zFract="0.26306023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3096"
                           xFract="0.73311459"
                           y3="3.63176"
                           yFract="0.50144949"
                           z3="1.75496"
                           zFract="0.24231332"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4446"
                           xFract="0.7517545"
                           y3="5.52019"
                           yFract="0.76219147"
                           z3="0.01471"
                           zFract="0.00203106"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66204"
                           xFract="0.50563036"
                           y3="3.57304"
                           yFract="0.49334182"
                           z3="3.78222"
                           zFract="0.52222402"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.83003"
                           xFract="0.52882531"
                           y3="5.36508"
                           yFract="0.7407749"
                           z3="5.4232"
                           zFract="0.74879973"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39678"
                           xFract="0.74515183"
                           y3="3.56035"
                           yFract="0.49158967"
                           z3="5.55303"
                           zFract="0.7667258"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44778"
                           xFract="0.75219357"
                           y3="5.42496"
                           yFract="0.74904274"
                           z3="3.6538"
                           zFract="0.50449263"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s5;s5s7;s4;;s4s8s9;;s2s6s10;s12;s8s12s14;s3s11s14s15;s12;s4s8s11;s2;s2s18s19;s3s16;s7s8;s21;s2s6s13s18s19s22;s12s15s22;s3s11s16s21;s2s10s13s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s29;s6s13s22s24s25s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.357">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18783"
                           xFract="0.99244821"
                           y3="0.08961"
                           yFract="0.01237276"
                           z3="7.22261"
                           zFract="0.99725041"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1997"
                           xFract="0.99408714"
                           y3="1.86917"
                           yFract="0.25808268"
                           z3="1.83077"
                           zFract="0.25278066"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84737"
                           xFract="0.25507268"
                           y3="7.16548"
                           yFract="0.98936227"
                           z3="1.81555"
                           zFract="0.25067918"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59157"
                           xFract="0.2197535"
                           y3="1.84569"
                           yFract="0.25484072"
                           z3="0.02756"
                           zFract="0.0038053"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05226"
                           xFract="0.00721572"
                           y3="0.01162"
                           yFract="0.00160441"
                           z3="3.59775"
                           zFract="0.49675362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17614"
                           xFract="0.99083413"
                           y3="1.89155"
                           yFract="0.26117276"
                           z3="5.36209"
                           zFract="0.74036206"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81398"
                           xFract="0.25046241"
                           y3="0.10458"
                           yFract="0.01443972"
                           z3="5.4163"
                           zFract="0.74784702"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86588"
                           xFract="0.25762842"
                           y3="1.75022"
                           yFract="0.24165885"
                           z3="3.56035"
                           zFract="0.49158967"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00275"
                           xFract="0.0003797"
                           y3="3.67456"
                           yFract="0.50735904"
                           z3="0.05682"
                           zFract="0.00784533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17096"
                           xFract="0.99011891"
                           y3="5.3919"
                           yFract="0.74447803"
                           z3="1.82492"
                           zFract="0.25197293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79875"
                           xFract="0.24835955"
                           y3="3.70284"
                           yFract="0.51126375"
                           z3="1.85162"
                           zFract="0.25565949"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8037"
                           xFract="0.24904301"
                           y3="5.46989"
                           yFract="0.75524638"
                           z3="7.18805"
                           zFract="0.99247859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16908"
                           xFract="0.98985934"
                           y3="3.60245"
                           yFract="0.49740256"
                           z3="3.67107"
                           zFract="0.50687716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03396"
                           xFract="0.00468897"
                           y3="5.46254"
                           yFract="0.75423154"
                           z3="5.45093"
                           zFract="0.7526285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82821"
                           xFract="0.25242719"
                           y3="3.57383"
                           yFract="0.4934509"
                           z3="5.41041"
                           zFract="0.74703377"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84331"
                           xFract="0.2545121"
                           y3="5.53266"
                           yFract="0.76391324"
                           z3="3.7283"
                           zFract="0.5147791"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59988"
                           xFract="0.49704771"
                           y3="7.16617"
                           yFract="0.98945754"
                           z3="7.20881"
                           zFract="0.99534499"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46006"
                           xFract="0.47774229"
                           y3="1.89641"
                           yFract="0.2618438"
                           z3="1.76098"
                           zFract="0.24314452"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55116"
                           xFract="0.7664676"
                           y3="0.02275"
                           yFract="0.00314117"
                           z3="1.82524"
                           zFract="0.25201711"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49995"
                           xFract="0.75939686"
                           y3="1.7853"
                           yFract="0.24650246"
                           z3="0.06473"
                           zFract="0.00893749"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65647"
                           xFract="0.50486129"
                           y3="7.20123"
                           yFract="0.9942984"
                           z3="3.59648"
                           zFract="0.49657826"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77224"
                           xFract="0.52084605"
                           y3="1.66558"
                           yFract="0.22997231"
                           z3="5.40129"
                           zFract="0.74577454"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49113"
                           xFract="0.75817905"
                           y3="7.21202"
                           yFract="0.99578821"
                           z3="5.21724"
                           zFract="0.72036213"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43781"
                           xFract="0.75081698"
                           y3="1.79493"
                           yFract="0.24783211"
                           z3="3.54377"
                           zFract="0.48930042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55734"
                           xFract="0.49117407"
                           y3="3.52902"
                           yFract="0.48726383"
                           z3="7.15467"
                           zFract="0.9878697"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63346"
                           xFract="0.50168422"
                           y3="5.39505"
                           yFract="0.74491296"
                           z3="1.90414"
                           zFract="0.26291111"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3172"
                           xFract="0.73416395"
                           y3="3.63035"
                           yFract="0.50125481"
                           z3="1.75406"
                           zFract="0.24218905"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44677"
                           xFract="0.75205412"
                           y3="5.51057"
                           yFract="0.7608632"
                           z3="0.01743"
                           zFract="0.00240662"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65972"
                           xFract="0.50531003"
                           y3="3.57587"
                           yFract="0.49373257"
                           z3="3.77797"
                           zFract="0.52163721"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.81868"
                           xFract="0.52725818"
                           y3="5.36878"
                           yFract="0.74128577"
                           z3="5.43158"
                           zFract="0.74995678"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39876"
                           xFract="0.74542521"
                           y3="3.55954"
                           yFract="0.49147783"
                           z3="5.55466"
                           zFract="0.76695086"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43684"
                           xFract="0.75068305"
                           y3="5.42821"
                           yFract="0.74949148"
                           z3="3.65223"
                           zFract="0.50427586"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s5;s5s7;s4;;s4s8s9;;s2s6s10;s12;s8s12s14;s3s11s14s15;s12;s4s8s11;s2;s2s18s19;s3s16;s7s8;s21;s2s6s13s18s19s22;s12s15s22;s3s11s16s21;s2s10s13s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s29;s6s13s22s24s25s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.358">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19722"
                           xFract="0.99374472"
                           y3="0.09223"
                           yFract="0.01273451"
                           z3="7.22264"
                           zFract="0.99725455"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19973"
                           xFract="0.99409129"
                           y3="1.86773"
                           yFract="0.25788385"
                           z3="1.8155"
                           zFract="0.25067228"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84706"
                           xFract="0.25502988"
                           y3="7.1719"
                           yFract="0.9902487"
                           z3="1.81096"
                           zFract="0.25004543"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.59838"
                           xFract="0.22069378"
                           y3="1.83981"
                           yFract="0.25402884"
                           z3="0.03915"
                           zFract="0.00540557"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04656"
                           xFract="0.0064287"
                           y3="0.00832"
                           yFract="0.00114877"
                           z3="3.60142"
                           zFract="0.49726035"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18192"
                           xFract="0.9916322"
                           y3="1.89038"
                           yFract="0.26101122"
                           z3="5.36266"
                           zFract="0.74044076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80942"
                           xFract="0.24983279"
                           y3="0.10604"
                           yFract="0.0146413"
                           z3="5.42274"
                           zFract="0.74873621"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85432"
                           xFract="0.25603229"
                           y3="1.7512"
                           yFract="0.24179416"
                           z3="3.56043"
                           zFract="0.49160072"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00006"
                           xFract="0.00000828"
                           y3="3.67583"
                           yFract="0.50753439"
                           z3="0.04901"
                           zFract="0.00676698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17058"
                           xFract="0.99006645"
                           y3="5.39317"
                           yFract="0.74465338"
                           z3="1.8248"
                           zFract="0.25195636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79413"
                           xFract="0.24772165"
                           y3="3.69015"
                           yFract="0.5095116"
                           z3="1.85691"
                           zFract="0.2563899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79661"
                           xFract="0.24806407"
                           y3="5.46817"
                           yFract="0.75500889"
                           z3="7.18723"
                           zFract="0.99236537"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17204"
                           xFract="0.99026803"
                           y3="3.59719"
                           yFract="0.4966763"
                           z3="3.66436"
                           zFract="0.50595069"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03873"
                           xFract="0.00534758"
                           y3="5.45877"
                           yFract="0.753711"
                           z3="5.45257"
                           zFract="0.75285494"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82658"
                           xFract="0.25220213"
                           y3="3.56911"
                           yFract="0.4927992"
                           z3="5.4088"
                           zFract="0.74681147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8408"
                           xFract="0.25416554"
                           y3="5.53534"
                           yFract="0.76428328"
                           z3="3.72505"
                           zFract="0.51433036"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59986"
                           xFract="0.49704495"
                           y3="7.16838"
                           yFract="0.98976268"
                           z3="7.20878"
                           zFract="0.99534085"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46589"
                           xFract="0.47854726"
                           y3="1.89945"
                           yFract="0.26226354"
                           z3="1.76252"
                           zFract="0.24335715"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54317"
                           xFract="0.7653644"
                           y3="0.02461"
                           yFract="0.00339799"
                           z3="1.82672"
                           zFract="0.25222146"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50758"
                           xFract="0.76045036"
                           y3="1.79263"
                           yFract="0.24751454"
                           z3="0.06404"
                           zFract="0.00884222"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66115"
                           xFract="0.50550747"
                           y3="7.20258"
                           yFract="0.9944848"
                           z3="3.60258"
                           zFract="0.49742051"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77133"
                           xFract="0.5207204"
                           y3="1.66495"
                           yFract="0.22988533"
                           z3="5.40045"
                           zFract="0.74565856"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49008"
                           xFract="0.75803408"
                           y3="7.22087"
                           yFract="0.99701016"
                           z3="5.20785"
                           zFract="0.71906562"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44093"
                           xFract="0.75124777"
                           y3="1.79025"
                           yFract="0.24718593"
                           z3="3.54724"
                           zFract="0.48977953"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57049"
                           xFract="0.49298974"
                           y3="3.5406"
                           yFract="0.48886272"
                           z3="7.16137"
                           zFract="0.98879479"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63304"
                           xFract="0.50162623"
                           y3="5.38949"
                           yFract="0.74414527"
                           z3="1.90243"
                           zFract="0.262675"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32489"
                           xFract="0.73522573"
                           y3="3.62889"
                           yFract="0.50105322"
                           z3="1.7535"
                           zFract="0.24211173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44884"
                           xFract="0.75233993"
                           y3="5.50092"
                           yFract="0.75953079"
                           z3="0.02005"
                           zFract="0.00276837"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65728"
                           xFract="0.50497313"
                           y3="3.57864"
                           yFract="0.49411504"
                           z3="3.77278"
                           zFract="0.52092061"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.80611"
                           xFract="0.52552259"
                           y3="5.37305"
                           yFract="0.74187535"
                           z3="5.44003"
                           zFract="0.7511235"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40143"
                           xFract="0.74579387"
                           y3="3.55904"
                           yFract="0.4914088"
                           z3="5.55584"
                           zFract="0.76711379"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42671"
                           xFract="0.74928437"
                           y3="5.43067"
                           yFract="0.74983114"
                           z3="3.64997"
                           zFract="0.50396381"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a10 a32" order="S"/>
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                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a31" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s5;s5s7;s4;;s4s8s9;;s2s6s10;s12;s8s12s14;s3s11s14s15;s12;s4s8s11;s2;s2s18s19;s3s16;s7s8;s21;s2s6s13s18s19s22;s12s15s22;s3s11s16s21;s2s10s13s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s29;s6s13s22s24s25s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.359">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20665"
                           xFract="0.99504675"
                           y3="0.09372"
                           yFract="0.01294024"
                           z3="7.22247"
                           zFract="0.99723108"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20028"
                           xFract="0.99416723"
                           y3="1.86634"
                           yFract="0.25769193"
                           z3="1.80127"
                           zFract="0.24870749"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84639"
                           xFract="0.25493737"
                           y3="7.1783"
                           yFract="0.99113237"
                           z3="1.8062"
                           zFract="0.2493882"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.60648"
                           xFract="0.22181217"
                           y3="1.83406"
                           yFract="0.25323492"
                           z3="0.05001"
                           zFract="0.00690505"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04121"
                           xFract="0.00569001"
                           y3="0.00512"
                           yFract="0.00070694"
                           z3="3.60478"
                           zFract="0.49772427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1879"
                           xFract="0.99245788"
                           y3="1.88861"
                           yFract="0.26076683"
                           z3="5.36359"
                           zFract="0.74056917"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80499"
                           xFract="0.24922113"
                           y3="0.10718"
                           yFract="0.01479871"
                           z3="5.42934"
                           zFract="0.7496475"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84278"
                           xFract="0.25443892"
                           y3="1.75266"
                           yFract="0.24199575"
                           z3="3.56096"
                           zFract="0.4916739"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23986"
                           xFract="0.99963217"
                           y3="3.67718"
                           yFract="0.50772079"
                           z3="0.04105"
                           zFract="0.00566791"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17083"
                           xFract="0.99010096"
                           y3="5.39463"
                           yFract="0.74485497"
                           z3="1.82486"
                           zFract="0.25196465"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78958"
                           xFract="0.24709342"
                           y3="3.67803"
                           yFract="0.50783815"
                           z3="1.86219"
                           zFract="0.25711893"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78997"
                           xFract="0.24714727"
                           y3="5.46623"
                           yFract="0.75474103"
                           z3="7.18664"
                           zFract="0.99228391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17528"
                           xFract="0.99071539"
                           y3="3.59268"
                           yFract="0.49605359"
                           z3="3.65746"
                           zFract="0.50499798"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04305"
                           xFract="0.00594406"
                           y3="5.45488"
                           yFract="0.75317389"
                           z3="5.45405"
                           zFract="0.75305929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82476"
                           xFract="0.25195084"
                           y3="3.56466"
                           yFract="0.49218477"
                           z3="5.40726"
                           zFract="0.74659884"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83829"
                           xFract="0.25381897"
                           y3="5.53694"
                           yFract="0.7645042"
                           z3="3.72162"
                           zFract="0.51385677"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60017"
                           xFract="0.49708776"
                           y3="7.17114"
                           yFract="0.99014377"
                           z3="7.20912"
                           zFract="0.9953878"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47251"
                           xFract="0.4794613"
                           y3="1.90165"
                           yFract="0.2625673"
                           z3="1.76393"
                           zFract="0.24355183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53431"
                           xFract="0.76414106"
                           y3="0.02613"
                           yFract="0.00360786"
                           z3="1.82809"
                           zFract="0.25241062"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51394"
                           xFract="0.76132851"
                           y3="1.79972"
                           yFract="0.24849348"
                           z3="0.06293"
                           zFract="0.00868896"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6654"
                           xFract="0.50609428"
                           y3="7.20424"
                           yFract="0.994714"
                           z3="3.60809"
                           zFract="0.4981813"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76956"
                           xFract="0.52047601"
                           y3="1.66499"
                           yFract="0.22989085"
                           z3="5.40014"
                           zFract="0.74561575"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48928"
                           xFract="0.75792362"
                           y3="7.22963"
                           yFract="0.99821968"
                           z3="5.20064"
                           zFract="0.71807011"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44361"
                           xFract="0.75161781"
                           y3="1.78618"
                           yFract="0.24662397"
                           z3="3.55051"
                           zFract="0.49023103"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58304"
                           xFract="0.49472256"
                           y3="3.55215"
                           yFract="0.49045747"
                           z3="7.16834"
                           zFract="0.98975716"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6325"
                           xFract="0.50155167"
                           y3="5.38424"
                           yFract="0.74342039"
                           z3="1.90009"
                           zFract="0.26235191"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33266"
                           xFract="0.73629856"
                           y3="3.6274"
                           yFract="0.50084749"
                           z3="1.75335"
                           zFract="0.24209102"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45081"
                           xFract="0.75261193"
                           y3="5.49137"
                           yFract="0.75821219"
                           z3="0.02253"
                           zFract="0.00311079"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65473"
                           xFract="0.50462104"
                           y3="3.58131"
                           yFract="0.49448369"
                           z3="3.76676"
                           zFract="0.52008941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.79246"
                           xFract="0.52363789"
                           y3="5.37782"
                           yFract="0.74253396"
                           z3="5.4485"
                           zFract="0.75229299"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40473"
                           xFract="0.74624951"
                           y3="3.55886"
                           yFract="0.49138394"
                           z3="5.55648"
                           zFract="0.76720215"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41743"
                           xFract="0.74800304"
                           y3="5.43233"
                           yFract="0.75006034"
                           z3="3.64711"
                           zFract="0.50356892"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s5;s5s7;s2;s9;s4s8;;s2s6s10;s12;s8s12s14;s3s11s14s15;s12;s4s8s11;s2;s2s9s18s19;s3s16;s7s8;s21;s2s6s13s18s19s22;s12s15s22;s3s11s16s21;s2s9s10s13s18s20s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s29;s6s13s22s24s25s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.360">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2160"
                           xFract="0.99633774"
                           y3="0.09407"
                           yFract="0.01298857"
                           z3="7.22212"
                           zFract="0.99718275"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20129"
                           xFract="0.99430668"
                           y3="1.86497"
                           yFract="0.25750277"
                           z3="1.78819"
                           zFract="0.24690149"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84542"
                           xFract="0.25480344"
                           y3="7.18464"
                           yFract="0.99200776"
                           z3="1.80134"
                           zFract="0.24871716"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.61587"
                           xFract="0.22310868"
                           y3="1.82852"
                           yFract="0.25247"
                           z3="0.06008"
                           zFract="0.00829545"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03625"
                           xFract="0.00500516"
                           y3="0.00201"
                           yFract="0.00027753"
                           z3="3.60777"
                           zFract="0.49813711"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19404"
                           xFract="0.99330565"
                           y3="1.88627"
                           yFract="0.26044373"
                           z3="5.36488"
                           zFract="0.74074729"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80074"
                           xFract="0.24863432"
                           y3="0.1080"
                           yFract="0.01491193"
                           z3="5.43604"
                           zFract="0.75057259"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83135"
                           xFract="0.25286074"
                           y3="1.75455"
                           yFract="0.2422567"
                           z3="3.56188"
                           zFract="0.49180092"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23719"
                           xFract="0.99926352"
                           y3="3.67857"
                           yFract="0.50791271"
                           z3="0.03297"
                           zFract="0.00455228"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17167"
                           xFract="0.99021695"
                           y3="5.3963"
                           yFract="0.74508555"
                           z3="1.8251"
                           zFract="0.25199778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78511"
                           xFract="0.24647623"
                           y3="3.66651"
                           yFract="0.50624755"
                           z3="1.86741"
                           zFract="0.25783967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78381"
                           xFract="0.24629673"
                           y3="5.46408"
                           yFract="0.75444417"
                           z3="7.18633"
                           zFract="0.9922411"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17876"
                           xFract="0.99119589"
                           y3="3.58893"
                           yFract="0.49553581"
                           z3="3.65041"
                           zFract="0.50402456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04685"
                           xFract="0.00646874"
                           y3="5.45089"
                           yFract="0.75262298"
                           z3="5.45534"
                           zFract="0.75323741"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82282"
                           xFract="0.25168298"
                           y3="3.56047"
                           yFract="0.49160624"
                           z3="5.40584"
                           zFract="0.74640277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83579"
                           xFract="0.25347379"
                           y3="5.53754"
                           yFract="0.76458704"
                           z3="3.71803"
                           zFract="0.51336109"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6008"
                           xFract="0.49717474"
                           y3="7.17443"
                           yFract="0.99059803"
                           z3="7.20984"
                           zFract="0.99548721"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47989"
                           xFract="0.48048029"
                           y3="1.90302"
                           yFract="0.26275646"
                           z3="1.76526"
                           zFract="0.24373547"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52467"
                           xFract="0.76281004"
                           y3="0.02731"
                           yFract="0.00377078"
                           z3="1.82929"
                           zFract="0.25257631"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51903"
                           xFract="0.7620313"
                           y3="1.80648"
                           yFract="0.24942686"
                           z3="0.06139"
                           zFract="0.00847633"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6691"
                           xFract="0.50660516"
                           y3="7.20619"
                           yFract="0.99498324"
                           z3="3.61298"
                           zFract="0.49885648"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76692"
                           xFract="0.5201115"
                           y3="1.66573"
                           yFract="0.22999302"
                           z3="5.40037"
                           zFract="0.74564751"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48876"
                           xFract="0.75785182"
                           y3="7.23816"
                           yFract="0.99939745"
                           z3="5.19566"
                           zFract="0.7173825"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44586"
                           xFract="0.75192847"
                           y3="1.7828"
                           yFract="0.24615728"
                           z3="3.55351"
                           zFract="0.49064525"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59491"
                           xFract="0.49636149"
                           y3="3.56362"
                           yFract="0.49204117"
                           z3="7.17555"
                           zFract="0.99075267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63181"
                           xFract="0.5014564"
                           y3="5.37933"
                           yFract="0.74274245"
                           z3="1.89716"
                           zFract="0.26194735"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34053"
                           xFract="0.7373852"
                           y3="3.62587"
                           yFract="0.50063624"
                           z3="1.75363"
                           zFract="0.24212968"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45267"
                           xFract="0.75286875"
                           y3="5.48203"
                           yFract="0.75692259"
                           z3="0.02484"
                           zFract="0.00342974"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65211"
                           xFract="0.50425929"
                           y3="3.58388"
                           yFract="0.49483854"
                           z3="3.7600"
                           zFract="0.51915603"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.77786"
                           xFract="0.52162202"
                           y3="5.38302"
                           yFract="0.74325194"
                           z3="5.45692"
                           zFract="0.75345556"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40856"
                           xFract="0.74677833"
                           y3="3.55904"
                           yFract="0.4914088"
                           z3="5.55649"
                           zFract="0.76720353"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4090"
                           xFract="0.74683909"
                           y3="5.43316"
                           yFract="0.75017494"
                           z3="3.64375"
                           zFract="0.50310499"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s5;s5s7;s2;s9;s4s8;;s2s6s10;s12;s8s12s14;s3s11s14s15;s12;s4s8s11;s2;s2s9s18s19;s3s16;s7s8;s21;s2s6s13s18s19s22;s12s15s22;s3s11s16s21;s2s9s10s13s18s20s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s29;s6s13s22s24s25s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.361">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22511"
                           xFract="0.99759559"
                           y3="0.09327"
                           yFract="0.01287811"
                           z3="7.22161"
                           zFract="0.99711233"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20269"
                           xFract="0.99449998"
                           y3="1.86357"
                           yFract="0.25730947"
                           z3="1.77634"
                           zFract="0.24526532"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84419"
                           xFract="0.25463361"
                           y3="7.19089"
                           yFract="0.99287072"
                           z3="1.79646"
                           zFract="0.24804336"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.62655"
                           xFract="0.22458331"
                           y3="1.8233"
                           yFract="0.25174925"
                           z3="0.06929"
                           zFract="0.00956711"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03171"
                           xFract="0.00437831"
                           y3="7.24149"
                           yFract="0.99985723"
                           z3="3.61035"
                           zFract="0.49849334"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20032"
                           xFract="0.99417275"
                           y3="1.88342"
                           yFract="0.26005023"
                           z3="5.36652"
                           zFract="0.74097373"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79668"
                           xFract="0.24807374"
                           y3="0.10851"
                           yFract="0.01498235"
                           z3="5.44276"
                           zFract="0.75150044"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82008"
                           xFract="0.25130466"
                           y3="1.75678"
                           yFract="0.24256461"
                           z3="3.56317"
                           zFract="0.49197904"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23466"
                           xFract="0.99891419"
                           y3="3.67996"
                           yFract="0.50810463"
                           z3="0.02484"
                           zFract="0.00342974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1731"
                           xFract="0.99041439"
                           y3="5.39817"
                           yFract="0.74534375"
                           z3="1.82552"
                           zFract="0.25205578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78073"
                           xFract="0.24587147"
                           y3="3.65565"
                           yFract="0.50474807"
                           z3="1.87252"
                           zFract="0.25854523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77816"
                           xFract="0.24551662"
                           y3="5.46172"
                           yFract="0.75411832"
                           z3="7.18632"
                           zFract="0.99223972"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1824"
                           xFract="0.99169847"
                           y3="3.58593"
                           yFract="0.49512159"
                           z3="3.64325"
                           zFract="0.50303596"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05008"
                           xFract="0.00691472"
                           y3="5.44684"
                           yFract="0.75206378"
                           z3="5.45637"
                           zFract="0.75337962"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82083"
                           xFract="0.25140821"
                           y3="3.55653"
                           yFract="0.49106223"
                           z3="5.40457"
                           zFract="0.74622742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83334"
                           xFract="0.25313551"
                           y3="5.53719"
                           yFract="0.76453872"
                           z3="3.71425"
                           zFract="0.51283917"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60178"
                           xFract="0.49731005"
                           y3="7.17819"
                           yFract="0.99111719"
                           z3="7.21095"
                           zFract="0.99564047"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48801"
                           xFract="0.48160144"
                           y3="1.90358"
                           yFract="0.26283379"
                           z3="1.76655"
                           zFract="0.24391359"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51433"
                           xFract="0.76138236"
                           y3="0.02817"
                           yFract="0.00388953"
                           z3="1.83025"
                           zFract="0.25270886"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52284"
                           xFract="0.76255736"
                           y3="1.81284"
                           yFract="0.250305"
                           z3="0.05939"
                           zFract="0.00820018"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67214"
                           xFract="0.5070249"
                           y3="7.20839"
                           yFract="0.995287"
                           z3="3.61721"
                           zFract="0.49944053"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76344"
                           xFract="0.519631"
                           y3="1.66722"
                           yFract="0.23019875"
                           z3="5.40113"
                           zFract="0.74575245"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48852"
                           xFract="0.75781868"
                           y3="0.00382"
                           yFract="0.00052744"
                           z3="5.19294"
                           zFract="0.71700694"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44774"
                           xFract="0.75218805"
                           y3="1.78016"
                           yFract="0.24579277"
                           z3="3.55622"
                           zFract="0.49101943"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60607"
                           xFract="0.49790239"
                           y3="3.57497"
                           yFract="0.49360831"
                           z3="7.18296"
                           zFract="0.9917758"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63092"
                           xFract="0.50133351"
                           y3="5.37477"
                           yFract="0.74211283"
                           z3="1.89365"
                           zFract="0.26146272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34847"
                           xFract="0.7384815"
                           y3="3.62432"
                           yFract="0.50042223"
                           z3="1.7544"
                           zFract="0.24223599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45441"
                           xFract="0.753109"
                           y3="5.47297"
                           yFract="0.75567164"
                           z3="0.02695"
                           zFract="0.00372108"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64942"
                           xFract="0.50388787"
                           y3="3.58634"
                           yFract="0.4951782"
                           z3="3.75261"
                           zFract="0.51813567"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.76246"
                           xFract="0.51949569"
                           y3="5.3886"
                           yFract="0.74402239"
                           z3="5.4652"
                           zFract="0.75459881"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41283"
                           xFract="0.74736791"
                           y3="3.55961"
                           yFract="0.4914875"
                           z3="5.55582"
                           zFract="0.76711102"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40141"
                           xFract="0.74579111"
                           y3="5.43318"
                           yFract="0.7501777"
                           z3="3.63999"
                           zFract="0.50258584"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a8 a18" order="S"/>
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                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a32" order="S"/>
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                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;s2;s9;s4s8;;s2s6s10;s5s12;s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2;s2s9s18s19;s3s16;s7s8;s1s6s22;s2s6s13s18s19s22s23;s12s15s22;s3s11s16s21;s2s9s10s13s18s20s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s25s29;s6s13s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.362">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23389"
                           xFract="0.99880787"
                           y3="0.09136"
                           yFract="0.01261439"
                           z3="7.22095"
                           zFract="0.9970212"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20442"
                           xFract="0.99473885"
                           y3="1.86212"
                           yFract="0.25710926"
                           z3="1.76575"
                           zFract="0.24380313"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84272"
                           xFract="0.25443064"
                           y3="7.19701"
                           yFract="0.99371573"
                           z3="1.79164"
                           zFract="0.24737785"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.63849"
                           xFract="0.2262319"
                           y3="1.81847"
                           yFract="0.25108236"
                           z3="0.0776"
                           zFract="0.0107145"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02761"
                           xFract="0.00381221"
                           y3="7.23853"
                           yFract="0.99944853"
                           z3="3.61247"
                           zFract="0.49878606"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20671"
                           xFract="0.99505504"
                           y3="1.8801"
                           yFract="0.25959182"
                           z3="5.3685"
                           zFract="0.74124711"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79286"
                           xFract="0.2475463"
                           y3="0.10869"
                           yFract="0.0150072"
                           z3="5.44945"
                           zFract="0.75242415"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80904"
                           xFract="0.24978033"
                           y3="1.7593"
                           yFract="0.24291255"
                           z3="3.56478"
                           zFract="0.49220134"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23235"
                           xFract="0.99859524"
                           y3="3.68131"
                           yFract="0.50829103"
                           z3="0.01669"
                           zFract="0.00230445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1751"
                           xFract="0.99069054"
                           y3="5.40025"
                           yFract="0.74563094"
                           z3="1.82611"
                           zFract="0.25213724"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77646"
                           xFract="0.24528189"
                           y3="3.64547"
                           yFract="0.50334248"
                           z3="1.87748"
                           zFract="0.25923007"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77305"
                           xFract="0.24481106"
                           y3="5.45914"
                           yFract="0.75376209"
                           z3="7.18667"
                           zFract="0.99228805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18618"
                           xFract="0.99222039"
                           y3="3.58365"
                           yFract="0.49480678"
                           z3="3.63603"
                           zFract="0.50203907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05271"
                           xFract="0.00727785"
                           y3="5.44276"
                           yFract="0.75150044"
                           z3="5.45711"
                           zFract="0.7534818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81886"
                           xFract="0.25113621"
                           y3="3.55285"
                           yFract="0.49055412"
                           z3="5.40348"
                           zFract="0.74607692"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83093"
                           xFract="0.25280275"
                           y3="5.53595"
                           yFract="0.76436751"
                           z3="3.71029"
                           zFract="0.5122924"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6031"
                           xFract="0.49749231"
                           y3="7.1824"
                           yFract="0.99169847"
                           z3="7.21244"
                           zFract="0.9958462"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49682"
                           xFract="0.48281787"
                           y3="1.90334"
                           yFract="0.26280065"
                           z3="1.76785"
                           zFract="0.24409308"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50337"
                           xFract="0.75986907"
                           y3="0.02872"
                           yFract="0.00396547"
                           z3="1.83094"
                           zFract="0.25280413"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52541"
                           xFract="0.76291221"
                           y3="1.81873"
                           yFract="0.25111826"
                           z3="0.05692"
                           zFract="0.00785914"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67444"
                           xFract="0.50734247"
                           y3="7.21084"
                           yFract="0.99562528"
                           z3="3.62077"
                           zFract="0.49993207"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75912"
                           xFract="0.51903452"
                           y3="1.66951"
                           yFract="0.23051494"
                           z3="5.40243"
                           zFract="0.74593194"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48856"
                           xFract="0.75782421"
                           y3="0.01158"
                           yFract="0.00159889"
                           z3="5.1925"
                           zFract="0.71694619"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44928"
                           xFract="0.75240068"
                           y3="1.77832"
                           yFract="0.24553871"
                           z3="3.55861"
                           zFract="0.49134942"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61646"
                           xFract="0.49933697"
                           y3="3.58616"
                           yFract="0.49515335"
                           z3="7.19053"
                           zFract="0.99282101"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62979"
                           xFract="0.50117749"
                           y3="5.37057"
                           yFract="0.74153292"
                           z3="1.8896"
                           zFract="0.26090352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35649"
                           xFract="0.73958885"
                           y3="3.62275"
                           yFract="0.50020545"
                           z3="1.75568"
                           zFract="0.24241273"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45602"
                           xFract="0.7533313"
                           y3="5.4643"
                           yFract="0.75447455"
                           z3="0.02884"
                           zFract="0.00398204"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64668"
                           xFract="0.50350955"
                           y3="3.58869"
                           yFract="0.49550267"
                           z3="3.74467"
                           zFract="0.51703936"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.74638"
                           xFract="0.51727547"
                           y3="5.39451"
                           yFract="0.7448384"
                           z3="5.47329"
                           zFract="0.75571583"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41747"
                           xFract="0.74800857"
                           y3="3.56059"
                           yFract="0.49162281"
                           z3="5.55438"
                           zFract="0.7669122"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39467"
                           xFract="0.74486049"
                           y3="5.43241"
                           yFract="0.75007138"
                           z3="3.63593"
                           zFract="0.50202526"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;s2;s9;s4s8;;s2s6s10;s5s12;s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2;s2s9s18s19;s3s16;s7s8;s1s6s22;s2s6s13s18s19s22s23;s12s15s22;s3s11s16s21;s2s9s10s13s18s20s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s25s29;s6s13s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.363">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24224"
                           xFract="0.99996079"
                           y3="0.08836"
                           yFract="0.01220017"
                           z3="7.2202"
                           zFract="0.99691765"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20642"
                           xFract="0.995015"
                           y3="1.86058"
                           yFract="0.25689663"
                           z3="1.75648"
                           zFract="0.24252319"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84106"
                           xFract="0.25420144"
                           y3="7.20295"
                           yFract="0.99453588"
                           z3="1.78694"
                           zFract="0.2467289"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65167"
                           xFract="0.22805171"
                           y3="1.8141"
                           yFract="0.25047898"
                           z3="0.08495"
                           zFract="0.01172934"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02394"
                           xFract="0.00330548"
                           y3="7.23561"
                           yFract="0.99904536"
                           z3="3.61411"
                           zFract="0.4990125"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21319"
                           xFract="0.99594975"
                           y3="1.87636"
                           yFract="0.25907543"
                           z3="5.37082"
                           zFract="0.74156744"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7893"
                           xFract="0.24705476"
                           y3="0.10854"
                           yFract="0.01498649"
                           z3="5.45603"
                           zFract="0.75333268"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7983"
                           xFract="0.24829742"
                           y3="1.76204"
                           yFract="0.24329087"
                           z3="3.56668"
                           zFract="0.49246368"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23032"
                           xFract="0.99831495"
                           y3="3.68258"
                           yFract="0.50846639"
                           z3="0.00858"
                           zFract="0.00118467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17764"
                           xFract="0.99104124"
                           y3="5.40255"
                           yFract="0.74594851"
                           z3="1.82686"
                           zFract="0.25224079"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77233"
                           xFract="0.24471165"
                           y3="3.63601"
                           yFract="0.50203631"
                           z3="1.88222"
                           zFract="0.25988454"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7685"
                           xFract="0.24418283"
                           y3="5.45635"
                           yFract="0.75337686"
                           z3="7.18741"
                           zFract="0.99239022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19003"
                           xFract="0.99275197"
                           y3="3.58207"
                           yFract="0.49458863"
                           z3="3.6288"
                           zFract="0.5010408"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05471"
                           xFract="0.007554"
                           y3="5.43867"
                           yFract="0.75093572"
                           z3="5.45751"
                           zFract="0.75353703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81696"
                           xFract="0.25087387"
                           y3="3.54943"
                           yFract="0.49008191"
                           z3="5.4026"
                           zFract="0.74595542"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8286"
                           xFract="0.25248104"
                           y3="5.5339"
                           yFract="0.76408445"
                           z3="3.70616"
                           zFract="0.51172216"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60478"
                           xFract="0.49772427"
                           y3="7.1870"
                           yFract="0.99233361"
                           z3="7.2143"
                           zFract="0.99610302"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50631"
                           xFract="0.48412819"
                           y3="1.90235"
                           yFract="0.26266396"
                           z3="1.7692"
                           zFract="0.24427948"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49188"
                           xFract="0.75828261"
                           y3="0.02896"
                           yFract="0.00399861"
                           z3="1.8313"
                           zFract="0.25285384"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52676"
                           xFract="0.76309861"
                           y3="1.82411"
                           yFract="0.25186109"
                           z3="0.05397"
                           zFract="0.00745182"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67593"
                           xFract="0.5075482"
                           y3="7.21349"
                           yFract="0.99599118"
                           z3="3.62365"
                           zFract="0.50032972"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75398"
                           xFract="0.51832483"
                           y3="1.6726"
                           yFract="0.23094159"
                           z3="5.40423"
                           zFract="0.74618048"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48887"
                           xFract="0.75786701"
                           y3="0.0188"
                           yFract="0.00259578"
                           z3="5.19432"
                           zFract="0.71719749"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45049"
                           xFract="0.75256775"
                           y3="1.77731"
                           yFract="0.24539926"
                           z3="3.56066"
                           zFract="0.49163248"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62605"
                           xFract="0.5006611"
                           y3="3.59715"
                           yFract="0.49667077"
                           z3="7.19822"
                           zFract="0.9938828"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62839"
                           xFract="0.50098419"
                           y3="5.36676"
                           yFract="0.74100686"
                           z3="1.88502"
                           zFract="0.26027114"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36459"
                           xFract="0.74070725"
                           y3="3.62117"
                           yFract="0.4999873"
                           z3="1.75748"
                           zFract="0.24266126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45749"
                           xFract="0.75353427"
                           y3="5.45607"
                           yFract="0.7533382"
                           z3="0.03049"
                           zFract="0.00420986"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6439"
                           xFract="0.50312571"
                           y3="3.59093"
                           yFract="0.49581196"
                           z3="3.73628"
                           zFract="0.51588093"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.72971"
                           xFract="0.51497379"
                           y3="5.40069"
                           yFract="0.7456917"
                           z3="5.4811"
                           zFract="0.75679418"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42238"
                           xFract="0.74868651"
                           y3="3.5620"
                           yFract="0.49181749"
                           z3="5.55213"
                           zFract="0.76660153"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38874"
                           xFract="0.74404172"
                           y3="5.43089"
                           yFract="0.74986151"
                           z3="3.63167"
                           zFract="0.50143707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;s2;s9;s4s8;;s2s6s10;s5s12;s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2;s2s9s18s19;s3s16;s7s8;s1s6s22;s2s6s13s18s19s22s23;s12s15s22;s3s11s16s21;s2s9s10s13s18s20s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s25s29;s6s13s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.364">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00753"
                           xFract="0.00103969"
                           y3="0.08432"
                           yFract="0.01164235"
                           z3="7.21937"
                           zFract="0.99680305"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20862"
                           xFract="0.99531876"
                           y3="1.85891"
                           yFract="0.25666605"
                           z3="1.74851"
                           zFract="0.24142274"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83924"
                           xFract="0.25395014"
                           y3="7.20868"
                           yFract="0.99532704"
                           z3="1.78242"
                           zFract="0.24610481"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66604"
                           xFract="0.23003583"
                           y3="1.81023"
                           yFract="0.24994463"
                           z3="0.0913"
                           zFract="0.0126061"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0207"
                           xFract="0.00285812"
                           y3="7.23275"
                           yFract="0.99865047"
                           z3="3.61525"
                           zFract="0.4991699"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21971"
                           xFract="0.99684999"
                           y3="1.87224"
                           yFract="0.25850656"
                           z3="5.37346"
                           zFract="0.74193196"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78604"
                           xFract="0.24660464"
                           y3="0.10804"
                           yFract="0.01491745"
                           z3="5.46245"
                           zFract="0.75421911"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7879"
                           xFract="0.24686145"
                           y3="1.76493"
                           yFract="0.24368991"
                           z3="3.56884"
                           zFract="0.49276192"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22863"
                           xFract="0.99808161"
                           y3="3.68372"
                           yFract="0.50862379"
                           z3="0.00057"
                           zFract="0.0000787"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18071"
                           xFract="0.99146513"
                           y3="5.40507"
                           yFract="0.74629646"
                           z3="1.82775"
                           zFract="0.25236368"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76836"
                           xFract="0.2441635"
                           y3="3.62728"
                           yFract="0.50083093"
                           z3="1.88671"
                           zFract="0.26050449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76453"
                           xFract="0.24363468"
                           y3="5.45334"
                           yFract="0.75296126"
                           z3="7.18857"
                           zFract="0.99255039"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19392"
                           xFract="0.99328908"
                           y3="3.58118"
                           yFract="0.49446574"
                           z3="3.62162"
                           zFract="0.50004943"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05605"
                           xFract="0.00773901"
                           y3="5.43461"
                           yFract="0.75037515"
                           z3="5.45752"
                           zFract="0.75353841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81519"
                           xFract="0.25062948"
                           y3="3.54626"
                           yFract="0.48964422"
                           z3="5.40194"
                           zFract="0.74586429"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82634"
                           xFract="0.252169"
                           y3="5.53108"
                           yFract="0.76369509"
                           z3="3.70184"
                           zFract="0.51112568"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60682"
                           xFract="0.49800594"
                           y3="7.19198"
                           yFract="0.99302122"
                           z3="7.21654"
                           zFract="0.9964123"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51642"
                           xFract="0.48552411"
                           y3="1.90062"
                           yFract="0.26242509"
                           z3="1.77064"
                           zFract="0.24447831"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47994"
                           xFract="0.75663401"
                           y3="0.0289"
                           yFract="0.00399032"
                           z3="1.83131"
                           zFract="0.25285522"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52692"
                           xFract="0.7631207"
                           y3="1.82892"
                           yFract="0.25252522"
                           z3="0.05054"
                           zFract="0.00697823"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67657"
                           xFract="0.50763656"
                           y3="7.21633"
                           yFract="0.99638331"
                           z3="3.62587"
                           zFract="0.50063624"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74806"
                           xFract="0.51750743"
                           y3="1.67653"
                           yFract="0.23148422"
                           z3="5.40653"
                           zFract="0.74649804"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48942"
                           xFract="0.75794295"
                           y3="0.02541"
                           yFract="0.00350845"
                           z3="5.19838"
                           zFract="0.71775806"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45142"
                           xFract="0.75269616"
                           y3="1.77715"
                           yFract="0.24537716"
                           z3="3.56237"
                           zFract="0.49186858"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63482"
                           xFract="0.501872"
                           y3="3.6079"
                           yFract="0.49815506"
                           z3="7.20601"
                           zFract="0.99495839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6267"
                           xFract="0.50075084"
                           y3="5.36336"
                           yFract="0.74053741"
                           z3="1.87993"
                           zFract="0.25956835"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37277"
                           xFract="0.74183669"
                           y3="3.61959"
                           yFract="0.49976914"
                           z3="1.75983"
                           zFract="0.24298573"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45882"
                           xFract="0.7537179"
                           y3="5.44837"
                           yFract="0.75227504"
                           z3="0.03188"
                           zFract="0.00440178"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64109"
                           xFract="0.50273772"
                           y3="3.59306"
                           yFract="0.49610605"
                           z3="3.72751"
                           zFract="0.51467002"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71258"
                           xFract="0.51260859"
                           y3="5.40709"
                           yFract="0.74657537"
                           z3="5.48859"
                           zFract="0.75782835"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42747"
                           xFract="0.7493893"
                           y3="3.56384"
                           yFract="0.49207155"
                           z3="5.54902"
                           zFract="0.76617212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38359"
                           xFract="0.74333064"
                           y3="5.42867"
                           yFract="0.74955499"
                           z3="3.62731"
                           zFract="0.50083507"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1;s7;s2;s9;s4s8;;s2s6s10;s5s12;s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2;s2s9s18s19;s3s16;s7s8s15;s6s22;s2s6s13s18s19s22s23;s12s15s22;s3s11s16s21;s2s9s10s13s18s20s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s25s29;s6s13s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.365">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01473"
                           xFract="0.00203382"
                           y3="0.0793"
                           yFract="0.01094922"
                           z3="7.21851"
                           zFract="0.99668431"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21098"
                           xFract="0.99564461"
                           y3="1.85707"
                           yFract="0.25641199"
                           z3="1.74183"
                           zFract="0.24050041"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83728"
                           xFract="0.25367952"
                           y3="7.21417"
                           yFract="0.99608507"
                           z3="1.77815"
                           zFract="0.24551524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68156"
                           xFract="0.23217873"
                           y3="1.80693"
                           yFract="0.24948899"
                           z3="0.09664"
                           zFract="0.01334341"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01787"
                           xFract="0.00246737"
                           y3="7.22992"
                           yFract="0.99825972"
                           z3="3.61588"
                           zFract="0.49925689"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22624"
                           xFract="0.99775161"
                           y3="1.86779"
                           yFract="0.25789214"
                           z3="5.3764"
                           zFract="0.74233789"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78309"
                           xFract="0.24619732"
                           y3="0.10718"
                           yFract="0.01479871"
                           z3="5.46863"
                           zFract="0.7550724"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77792"
                           xFract="0.24548348"
                           y3="1.76791"
                           yFract="0.24410137"
                           z3="3.57123"
                           zFract="0.49309191"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22735"
                           xFract="0.99790487"
                           y3="3.68468"
                           yFract="0.50875634"
                           z3="7.23524"
                           zFract="0.99899427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18427"
                           xFract="0.99195667"
                           y3="5.40782"
                           yFract="0.74667616"
                           z3="1.82876"
                           zFract="0.25250313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76459"
                           xFract="0.24364296"
                           y3="3.6193"
                           yFract="0.4997291"
                           z3="1.89089"
                           zFract="0.26108163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76115"
                           xFract="0.24316799"
                           y3="5.45012"
                           yFract="0.75251666"
                           z3="7.19018"
                           zFract="0.99277269"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1978"
                           xFract="0.9938248"
                           y3="3.58092"
                           yFract="0.49442984"
                           z3="3.61454"
                           zFract="0.49907187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05674"
                           xFract="0.00783429"
                           y3="5.43059"
                           yFract="0.74982009"
                           z3="5.45711"
                           zFract="0.7534818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8136"
                           xFract="0.25040994"
                           y3="3.54336"
                           yFract="0.48924381"
                           z3="5.40152"
                           zFract="0.7458063"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82418"
                           xFract="0.25187076"
                           y3="5.52755"
                           yFract="0.76320769"
                           z3="3.69734"
                           zFract="0.51050435"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60921"
                           xFract="0.49833594"
                           y3="7.1973"
                           yFract="0.99375577"
                           z3="7.21914"
                           zFract="0.99677129"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52711"
                           xFract="0.48700011"
                           y3="1.89819"
                           yFract="0.26208957"
                           z3="1.77219"
                           zFract="0.24469232"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46762"
                           xFract="0.75493295"
                           y3="0.02858"
                           yFract="0.00394614"
                           z3="1.83094"
                           zFract="0.25280413"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52595"
                           xFract="0.76298677"
                           y3="1.83312"
                           yFract="0.25310513"
                           z3="0.04663"
                           zFract="0.00643836"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67632"
                           xFract="0.50760205"
                           y3="7.21934"
                           yFract="0.99679891"
                           z3="3.62744"
                           zFract="0.50085302"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74137"
                           xFract="0.51658372"
                           y3="1.68131"
                           yFract="0.23214421"
                           z3="5.4093"
                           zFract="0.74688051"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49019"
                           xFract="0.75804927"
                           y3="0.03137"
                           yFract="0.00433136"
                           z3="5.20462"
                           zFract="0.71861964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4521"
                           xFract="0.75279005"
                           y3="1.77785"
                           yFract="0.24547382"
                           z3="3.56376"
                           zFract="0.4920605"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64276"
                           xFract="0.5029683"
                           y3="3.61839"
                           yFract="0.49960345"
                           z3="7.21384"
                           zFract="0.9960395"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6247"
                           xFract="0.5004747"
                           y3="5.36037"
                           yFract="0.74012458"
                           z3="1.87438"
                           zFract="0.25880204"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38105"
                           xFract="0.74297993"
                           y3="3.6180"
                           yFract="0.4995496"
                           z3="1.76273"
                           zFract="0.24338615"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4600"
                           xFract="0.75388083"
                           y3="5.44123"
                           yFract="0.75128919"
                           z3="0.0330"
                           zFract="0.00455642"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63824"
                           xFract="0.50234421"
                           y3="3.59508"
                           yFract="0.49638496"
                           z3="3.71845"
                           zFract="0.51341908"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69508"
                           xFract="0.5101923"
                           y3="5.41368"
                           yFract="0.74748527"
                           z3="5.49569"
                           zFract="0.75880867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43266"
                           xFract="0.7501059"
                           y3="3.56613"
                           yFract="0.49238774"
                           z3="5.5450"
                           zFract="0.76561707"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37919"
                           xFract="0.74272312"
                           y3="5.42582"
                           yFract="0.74916148"
                           z3="3.62293"
                           zFract="0.50023031"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1;s7;s6;;s4s8;;s2s6s10;s5s12;s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2;s2s18s19;s3s16;s7s15;s6s22;s2s6s13s18s19s22s23;s12s15s22;s3s11s16s21;s2s10s13s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s25s29;s6s9s13s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.366">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02127"
                           xFract="0.00293682"
                           y3="0.07338"
                           yFract="0.01013183"
                           z3="7.21766"
                           zFract="0.99656694"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21344"
                           xFract="0.99598427"
                           y3="1.85504"
                           yFract="0.2561317"
                           z3="1.73639"
                           zFract="0.23974929"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83523"
                           xFract="0.25339647"
                           y3="7.2194"
                           yFract="0.99680719"
                           z3="1.77419"
                           zFract="0.24496847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69816"
                           xFract="0.23447075"
                           y3="1.80421"
                           yFract="0.24911343"
                           z3="0.10093"
                           zFract="0.01393575"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01543"
                           xFract="0.00213047"
                           y3="7.22712"
                           yFract="0.99787312"
                           z3="3.61601"
                           zFract="0.49927484"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23275"
                           xFract="0.99865047"
                           y3="1.86305"
                           yFract="0.25723767"
                           z3="5.37965"
                           zFract="0.74278663"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7805"
                           xFract="0.24583971"
                           y3="0.10594"
                           yFract="0.0146275"
                           z3="5.47453"
                           zFract="0.75588704"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76839"
                           xFract="0.24416764"
                           y3="1.77093"
                           yFract="0.24451835"
                           z3="3.57383"
                           zFract="0.4934509"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22651"
                           xFract="0.99778889"
                           y3="3.6854"
                           yFract="0.50885575"
                           z3="7.22759"
                           zFract="0.99793801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18831"
                           xFract="0.99251449"
                           y3="5.4108"
                           yFract="0.74708762"
                           z3="1.82987"
                           zFract="0.25265639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76105"
                           xFract="0.24315418"
                           y3="3.61207"
                           yFract="0.49873083"
                           z3="1.89471"
                           zFract="0.26160907"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75837"
                           xFract="0.24278415"
                           y3="5.44669"
                           yFract="0.75204307"
                           z3="7.19226"
                           zFract="0.99305988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20163"
                           xFract="0.99435363"
                           y3="3.58129"
                           yFract="0.49448093"
                           z3="3.60762"
                           zFract="0.4981164"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05676"
                           xFract="0.00783705"
                           y3="5.42666"
                           yFract="0.74927746"
                           z3="5.45625"
                           zFract="0.75336305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81223"
                           xFract="0.25022078"
                           y3="3.54074"
                           yFract="0.48888205"
                           z3="5.40135"
                           zFract="0.74578282"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82213"
                           xFract="0.25158771"
                           y3="5.52337"
                           yFract="0.76263054"
                           z3="3.69266"
                           zFract="0.50985817"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61196"
                           xFract="0.49871564"
                           y3="7.20292"
                           yFract="0.99453174"
                           z3="7.22209"
                           zFract="0.99717861"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53836"
                           xFract="0.48855344"
                           y3="1.89509"
                           yFract="0.26166154"
                           z3="1.7739"
                           zFract="0.24492843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45501"
                           xFract="0.75319184"
                           y3="0.0280"
                           yFract="0.00386606"
                           z3="1.83017"
                           zFract="0.25269782"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52388"
                           xFract="0.76270096"
                           y3="1.83669"
                           yFract="0.25359806"
                           z3="0.04226"
                           zFract="0.00583498"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67519"
                           xFract="0.50744602"
                           y3="7.22248"
                           yFract="0.99723246"
                           z3="3.62842"
                           zFract="0.50098833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73394"
                           xFract="0.51555784"
                           y3="1.68695"
                           yFract="0.23292294"
                           z3="5.41249"
                           zFract="0.74732096"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49112"
                           xFract="0.75817767"
                           y3="0.03662"
                           yFract="0.00505625"
                           z3="5.21297"
                           zFract="0.71977255"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45255"
                           xFract="0.75285218"
                           y3="1.77938"
                           yFract="0.24568507"
                           z3="3.56485"
                           zFract="0.492211"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64986"
                           xFract="0.50394862"
                           y3="3.62857"
                           yFract="0.50100904"
                           z3="7.22168"
                           zFract="0.997122"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62237"
                           xFract="0.50015299"
                           y3="5.35782"
                           yFract="0.73977249"
                           z3="1.86838"
                           zFract="0.2579736"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38943"
                           xFract="0.74413699"
                           y3="3.61644"
                           yFract="0.49933421"
                           z3="1.76617"
                           zFract="0.24386112"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46103"
                           xFract="0.75402305"
                           y3="5.43471"
                           yFract="0.75038895"
                           z3="0.03384"
                           zFract="0.0046724"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63537"
                           xFract="0.50194794"
                           y3="3.59699"
                           yFract="0.49664868"
                           z3="3.70917"
                           zFract="0.51213776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67732"
                           xFract="0.50774012"
                           y3="5.42041"
                           yFract="0.7484145"
                           z3="5.50235"
                           zFract="0.75972824"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43785"
                           xFract="0.7508225"
                           y3="3.56886"
                           yFract="0.49276468"
                           z3="5.54004"
                           zFract="0.76493223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37551"
                           xFract="0.74221501"
                           y3="5.42239"
                           yFract="0.74868789"
                           z3="3.61862"
                           zFract="0.49963521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1;s7;s6;;s4s8;;s2s6s10;s5s12;s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2s18;s2s18s19;s3s16;s7s15;s6s22;s2s6s13s18s19s22s23;s12s15s22;s3s11s16s21;s2s10s13s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s25s29;s6s9s13s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.367">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02707"
                           xFract="0.00373765"
                           y3="0.06663"
                           yFract="0.00919983"
                           z3="7.21685"
                           zFract="0.9964551"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21597"
                           xFract="0.9963336"
                           y3="1.85276"
                           yFract="0.25581689"
                           z3="1.73215"
                           zFract="0.23916386"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8331"
                           xFract="0.25310237"
                           y3="7.22434"
                           yFract="0.99748927"
                           z3="1.77058"
                           zFract="0.24447002"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71575"
                           xFract="0.23689946"
                           y3="1.80213"
                           yFract="0.24882624"
                           z3="0.10416"
                           zFract="0.01438173"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01335"
                           xFract="0.00184328"
                           y3="7.22435"
                           yFract="0.99749065"
                           z3="3.61565"
                           zFract="0.49922513"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2392"
                           xFract="0.99954104"
                           y3="1.85807"
                           yFract="0.25655006"
                           z3="5.38319"
                           zFract="0.74327541"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77829"
                           xFract="0.24553457"
                           y3="0.10429"
                           yFract="0.01439968"
                           z3="5.48008"
                           zFract="0.75665334"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75938"
                           xFract="0.2429236"
                           y3="1.77393"
                           yFract="0.24493257"
                           z3="3.57661"
                           zFract="0.49383475"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22615"
                           xFract="0.99773919"
                           y3="3.68584"
                           yFract="0.5089165"
                           z3="7.2202"
                           zFract="0.99691765"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19279"
                           xFract="0.99313306"
                           y3="5.4140"
                           yFract="0.74752945"
                           z3="1.83105"
                           zFract="0.25281932"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75779"
                           xFract="0.24270406"
                           y3="3.60558"
                           yFract="0.49783473"
                           z3="1.8981"
                           zFract="0.26207714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75619"
                           xFract="0.24248315"
                           y3="5.44305"
                           yFract="0.75154049"
                           z3="7.19483"
                           zFract="0.99341473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20538"
                           xFract="0.9948714"
                           y3="3.58226"
                           yFract="0.49461486"
                           z3="3.60094"
                           zFract="0.49719407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05612"
                           xFract="0.00774868"
                           y3="5.42282"
                           yFract="0.74874726"
                           z3="5.45491"
                           zFract="0.75317804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81112"
                           xFract="0.25006752"
                           y3="3.5384"
                           yFract="0.48855896"
                           z3="5.40144"
                           zFract="0.74579525"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82019"
                           xFract="0.25131984"
                           y3="5.51859"
                           yFract="0.76197055"
                           z3="3.68781"
                           zFract="0.50918851"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61506"
                           xFract="0.49914367"
                           y3="7.2088"
                           yFract="0.99534361"
                           z3="7.22538"
                           zFract="0.99763287"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55011"
                           xFract="0.4901758"
                           y3="1.89136"
                           yFract="0.26114653"
                           z3="1.77579"
                           zFract="0.24518938"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44219"
                           xFract="0.75142174"
                           y3="0.02717"
                           yFract="0.00375145"
                           z3="1.82901"
                           zFract="0.25253765"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52079"
                           xFract="0.76227431"
                           y3="1.83959"
                           yFract="0.25399847"
                           z3="0.03743"
                           zFract="0.00516809"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67317"
                           xFract="0.50716711"
                           y3="7.22574"
                           yFract="0.99768258"
                           z3="3.62884"
                           zFract="0.50104632"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72581"
                           xFract="0.5144353"
                           y3="1.69344"
                           yFract="0.23381904"
                           z3="5.41609"
                           zFract="0.74781803"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49218"
                           xFract="0.75832403"
                           y3="0.04113"
                           yFract="0.00567896"
                           z3="5.22334"
                           zFract="0.72120438"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45278"
                           xFract="0.75288394"
                           y3="1.78172"
                           yFract="0.24600816"
                           z3="3.56567"
                           zFract="0.49232422"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65613"
                           xFract="0.50481434"
                           y3="3.63839"
                           yFract="0.50236492"
                           z3="7.2295"
                           zFract="0.99820173"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61972"
                           xFract="0.49978709"
                           y3="5.35572"
                           yFract="0.73948253"
                           z3="1.86197"
                           zFract="0.25708855"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39789"
                           xFract="0.74530509"
                           y3="3.6149"
                           yFract="0.49912158"
                           z3="1.77012"
                           zFract="0.24440651"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4619"
                           xFract="0.75414317"
                           y3="5.42886"
                           yFract="0.74958122"
                           z3="0.03439"
                           zFract="0.00474834"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63247"
                           xFract="0.50154753"
                           y3="3.59878"
                           yFract="0.49689583"
                           z3="3.69975"
                           zFract="0.51083711"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65939"
                           xFract="0.50526446"
                           y3="5.42725"
                           yFract="0.74935893"
                           z3="5.5085"
                           zFract="0.76057739"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44298"
                           xFract="0.75153082"
                           y3="3.57203"
                           yFract="0.49320237"
                           z3="5.53413"
                           zFract="0.76411621"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3725"
                           xFract="0.74179941"
                           y3="5.41846"
                           yFract="0.74814526"
                           z3="3.61445"
                           zFract="0.49905944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1;s7;s6;;s4s8;;s2s6s10;s5s12;s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2s18;s2s18s19;s3s16;s7s15;s6s22;s2s6s13s18s19s22s23;s12s15s22;s3s11s16s21;s2s10s13s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s25s29;s6s9s13s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.368">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0321"
                           xFract="0.00443216"
                           y3="0.05913"
                           yFract="0.00816428"
                           z3="7.21612"
                           zFract="0.99635431"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21853"
                           xFract="0.99668707"
                           y3="1.85022"
                           yFract="0.25546619"
                           z3="1.72902"
                           zFract="0.23873169"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83092"
                           xFract="0.25280137"
                           y3="7.22896"
                           yFract="0.99812717"
                           z3="1.76739"
                           zFract="0.24402957"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73423"
                           xFract="0.23945105"
                           y3="1.80069"
                           yFract="0.24862741"
                           z3="0.10633"
                           zFract="0.01468135"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01157"
                           xFract="0.00159751"
                           y3="7.2216"
                           yFract="0.99711095"
                           z3="3.6148"
                           zFract="0.49910777"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0030"
                           xFract="0.00041422"
                           y3="1.85288"
                           yFract="0.25583346"
                           z3="5.38702"
                           zFract="0.74380423"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7765"
                           xFract="0.24528742"
                           y3="0.10222"
                           yFract="0.01411386"
                           z3="5.48524"
                           zFract="0.7573658"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75093"
                           xFract="0.24175688"
                           y3="1.77686"
                           yFract="0.24533712"
                           z3="3.57954"
                           zFract="0.4942393"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22631"
                           xFract="0.99776128"
                           y3="3.68593"
                           yFract="0.50892893"
                           z3="7.21315"
                           zFract="0.99594423"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19768"
                           xFract="0.99380824"
                           y3="5.41742"
                           yFract="0.74800166"
                           z3="1.83228"
                           zFract="0.25298915"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75484"
                           xFract="0.24229675"
                           y3="3.59985"
                           yFract="0.49704357"
                           z3="1.90101"
                           zFract="0.26247894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7546"
                           xFract="0.24226361"
                           y3="5.4392"
                           yFract="0.7510089"
                           z3="7.1979"
                           zFract="0.99383861"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2090"
                           xFract="0.99537123"
                           y3="3.58378"
                           yFract="0.49482473"
                           z3="3.59455"
                           zFract="0.49631178"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05484"
                           xFract="0.00757195"
                           y3="5.41912"
                           yFract="0.74823639"
                           z3="5.45306"
                           zFract="0.7529226"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8103"
                           xFract="0.2499543"
                           y3="3.53637"
                           yFract="0.48827867"
                           z3="5.40178"
                           zFract="0.7458422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81839"
                           xFract="0.25107131"
                           y3="5.51326"
                           yFract="0.76123462"
                           z3="3.68279"
                           zFract="0.50849538"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6185"
                           xFract="0.49961864"
                           y3="7.21491"
                           yFract="0.99618724"
                           z3="7.22898"
                           zFract="0.99812993"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5623"
                           xFract="0.49185892"
                           y3="1.88706"
                           yFract="0.26055281"
                           z3="1.77789"
                           zFract="0.24547934"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42925"
                           xFract="0.74963507"
                           y3="0.02611"
                           yFract="0.0036051"
                           z3="1.82745"
                           zFract="0.25232226"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51676"
                           xFract="0.76171788"
                           y3="1.84184"
                           yFract="0.25430913"
                           z3="0.03217"
                           zFract="0.00444182"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67029"
                           xFract="0.50676946"
                           y3="7.22909"
                           yFract="0.99814512"
                           z3="3.62877"
                           zFract="0.50103666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71703"
                           xFract="0.51322301"
                           y3="1.70076"
                           yFract="0.23482974"
                           z3="5.42004"
                           zFract="0.74836342"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49332"
                           xFract="0.75848144"
                           y3="0.0449"
                           yFract="0.0061995"
                           z3="5.23562"
                           zFract="0.72289992"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45284"
                           xFract="0.75289222"
                           y3="1.78482"
                           yFract="0.24643619"
                           z3="3.56628"
                           zFract="0.49240845"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66155"
                           xFract="0.5055627"
                           y3="3.64782"
                           yFract="0.50366695"
                           z3="7.23723"
                           zFract="0.99926904"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61674"
                           xFract="0.49937563"
                           y3="5.3541"
                           yFract="0.73925886"
                           z3="1.85521"
                           zFract="0.25615517"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40644"
                           xFract="0.74648562"
                           y3="3.6134"
                           yFract="0.49891447"
                           z3="1.77457"
                           zFract="0.24502093"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46263"
                           xFract="0.75424396"
                           y3="5.42371"
                           yFract="0.74887015"
                           z3="0.03463"
                           zFract="0.00478148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62953"
                           xFract="0.50114159"
                           y3="3.60046"
                           yFract="0.4971278"
                           z3="3.69026"
                           zFract="0.50952679"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64138"
                           xFract="0.50277776"
                           y3="5.43415"
                           yFract="0.75031163"
                           z3="5.5141"
                           zFract="0.7613506"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44796"
                           xFract="0.75221843"
                           y3="3.57563"
                           yFract="0.49369943"
                           z3="5.52726"
                           zFract="0.76316765"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37013"
                           xFract="0.74147217"
                           y3="5.41413"
                           yFract="0.7475474"
                           z3="3.61049"
                           zFract="0.49851267"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;;s2s10;s5s12;s6s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2s18;s2s18s19;s3s16;s7s15;s22;s2s13s18s19s22s23;s12s15s22;s3s11s16s21;s2s10s13s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s25s29;s9s13s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.369">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03631"
                           xFract="0.00501345"
                           y3="0.05099"
                           yFract="0.00704036"
                           z3="7.21552"
                           zFract="0.99627147"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22108"
                           xFract="0.99703915"
                           y3="1.84737"
                           yFract="0.25507268"
                           z3="1.72693"
                           zFract="0.23844312"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82872"
                           xFract="0.25249761"
                           y3="7.23324"
                           yFract="0.99871813"
                           z3="1.76465"
                           zFract="0.24365125"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75349"
                           xFract="0.24211035"
                           y3="1.79991"
                           yFract="0.24851971"
                           z3="0.10744"
                           zFract="0.01483461"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01005"
                           xFract="0.00138764"
                           y3="7.2189"
                           yFract="0.99673815"
                           z3="3.61351"
                           zFract="0.49892965"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00915"
                           xFract="0.00126337"
                           y3="1.84753"
                           yFract="0.25509477"
                           z3="5.39112"
                           zFract="0.74437033"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77514"
                           xFract="0.24509964"
                           y3="0.09972"
                           yFract="0.01376868"
                           z3="5.48994"
                           zFract="0.75801475"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7431"
                           xFract="0.24067576"
                           y3="1.77966"
                           yFract="0.24572373"
                           z3="3.58259"
                           zFract="0.49466043"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22699"
                           xFract="0.99785517"
                           y3="3.68563"
                           yFract="0.50888751"
                           z3="7.20649"
                           zFract="0.99502466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20293"
                           xFract="0.99453312"
                           y3="5.42107"
                           yFract="0.74850563"
                           z3="1.83352"
                           zFract="0.25316036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75225"
                           xFract="0.24193914"
                           y3="3.59486"
                           yFract="0.49635459"
                           z3="1.90338"
                           zFract="0.26280617"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75359"
                           xFract="0.24212415"
                           y3="5.43515"
                           yFract="0.75044971"
                           z3="7.20149"
                           zFract="0.9943343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21248"
                           xFract="0.99585172"
                           y3="3.58584"
                           yFract="0.49510916"
                           z3="3.58851"
                           zFract="0.49547782"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05293"
                           xFract="0.00730823"
                           y3="5.41558"
                           yFract="0.74774761"
                           z3="5.45069"
                           zFract="0.75259537"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80979"
                           xFract="0.24988388"
                           y3="3.53467"
                           yFract="0.48804395"
                           z3="5.40237"
                           zFract="0.74592366"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81672"
                           xFract="0.25084073"
                           y3="5.50744"
                           yFract="0.76043103"
                           z3="3.67762"
                           zFract="0.50778154"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62227"
                           xFract="0.50013918"
                           y3="7.2212"
                           yFract="0.99705572"
                           z3="7.23287"
                           zFract="0.99866704"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57488"
                           xFract="0.49359588"
                           y3="1.88223"
                           yFract="0.25988592"
                           z3="1.78022"
                           zFract="0.24580105"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41628"
                           xFract="0.74784426"
                           y3="0.02481"
                           yFract="0.0034256"
                           z3="1.82551"
                           zFract="0.25205439"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51185"
                           xFract="0.76103994"
                           y3="1.84342"
                           yFract="0.25452729"
                           z3="0.02651"
                           zFract="0.00366033"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66659"
                           xFract="0.50625859"
                           y3="7.23251"
                           yFract="0.99861733"
                           z3="3.62827"
                           zFract="0.50096762"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70766"
                           xFract="0.51192927"
                           y3="1.70889"
                           yFract="0.23595227"
                           z3="5.42429"
                           zFract="0.74895023"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49448"
                           xFract="0.7586416"
                           y3="0.04791"
                           yFract="0.0066151"
                           z3="5.24966"
                           zFract="0.72483847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45273"
                           xFract="0.75287704"
                           y3="1.78861"
                           yFract="0.24695949"
                           z3="3.56672"
                           zFract="0.4924692"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66616"
                           xFract="0.50619922"
                           y3="3.6568"
                           yFract="0.50490685"
                           z3="0.00232"
                           zFract="0.00032033"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61344"
                           xFract="0.49891999"
                           y3="5.35297"
                           yFract="0.73910283"
                           z3="1.84812"
                           zFract="0.25517623"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41507"
                           xFract="0.74767719"
                           y3="3.61194"
                           yFract="0.49871288"
                           z3="1.77946"
                           zFract="0.24569611"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46321"
                           xFract="0.75432405"
                           y3="5.41931"
                           yFract="0.74826262"
                           z3="0.03456"
                           zFract="0.00477182"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62656"
                           xFract="0.50073151"
                           y3="3.60202"
                           yFract="0.49734319"
                           z3="3.68075"
                           zFract="0.50821371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6234"
                           xFract="0.5002952"
                           y3="5.44108"
                           yFract="0.75126848"
                           z3="5.51909"
                           zFract="0.76203959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45273"
                           xFract="0.75287704"
                           y3="3.57964"
                           yFract="0.49425311"
                           z3="5.51944"
                           zFract="0.76208791"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36836"
                           xFract="0.74122778"
                           y3="5.40947"
                           yFract="0.74690398"
                           z3="3.60681"
                           zFract="0.49800456"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;;s2s10;s5s12;s6s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2s18;s2s18s19;s3s16;s7s15;s22;s2s13s18s19s22s23;s4s18s20;s3s11s16s21s25;s2s10s13s18s20s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s29;s9s13s22s24s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.370">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03969"
                           xFract="0.00548013"
                           y3="0.04229"
                           yFract="0.00583912"
                           z3="7.21508"
                           zFract="0.99621071"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2236"
                           xFract="0.9973871"
                           y3="1.84419"
                           yFract="0.25463361"
                           z3="1.72577"
                           zFract="0.23828295"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82652"
                           xFract="0.25219385"
                           y3="7.23719"
                           yFract="0.99926352"
                           z3="1.76242"
                           zFract="0.24334334"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7734"
                           xFract="0.24485939"
                           y3="1.79981"
                           yFract="0.24850591"
                           z3="0.10751"
                           zFract="0.01484427"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00874"
                           xFract="0.00120676"
                           y3="7.21625"
                           yFract="0.99637226"
                           z3="3.61179"
                           zFract="0.49869217"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01509"
                           xFract="0.00208353"
                           y3="1.84206"
                           yFract="0.25433951"
                           z3="5.39549"
                           zFract="0.74497371"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77424"
                           xFract="0.24497537"
                           y3="0.09677"
                           yFract="0.01336136"
                           z3="5.49415"
                           zFract="0.75859604"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73594"
                           xFract="0.23968716"
                           y3="1.78228"
                           yFract="0.24608548"
                           z3="3.58575"
                           zFract="0.49509674"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2282"
                           xFract="0.99802224"
                           y3="3.6849"
                           yFract="0.50878672"
                           z3="7.20027"
                           zFract="0.99416585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2085"
                           xFract="0.99530219"
                           y3="5.42491"
                           yFract="0.74903583"
                           z3="1.83475"
                           zFract="0.25333019"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75007"
                           xFract="0.24163814"
                           y3="3.5906"
                           yFract="0.49576639"
                           z3="1.90515"
                           zFract="0.26305056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75315"
                           xFract="0.2420634"
                           y3="5.43092"
                           yFract="0.74986565"
                           z3="7.20558"
                           zFract="0.99489902"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21578"
                           xFract="0.99630736"
                           y3="3.5884"
                           yFract="0.49546263"
                           z3="3.58291"
                           zFract="0.49470461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05043"
                           xFract="0.00696304"
                           y3="5.41222"
                           yFract="0.74728368"
                           z3="5.44779"
                           zFract="0.75219495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80961"
                           xFract="0.24985903"
                           y3="3.5333"
                           yFract="0.48785479"
                           z3="5.40322"
                           zFract="0.74604102"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81521"
                           xFract="0.25063224"
                           y3="5.50117"
                           yFract="0.75956531"
                           z3="3.67232"
                           zFract="0.50704975"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62635"
                           xFract="0.50070252"
                           y3="7.22764"
                           yFract="0.99794492"
                           z3="7.2370"
                           zFract="0.99923728"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58777"
                           xFract="0.49537565"
                           y3="1.87693"
                           yFract="0.25915413"
                           z3="1.7828"
                           zFract="0.24615728"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40337"
                           xFract="0.74606173"
                           y3="0.02329"
                           yFract="0.00321573"
                           z3="1.82322"
                           zFract="0.25173821"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50616"
                           xFract="0.7602543"
                           y3="1.84435"
                           yFract="0.2546557"
                           z3="0.02048"
                           zFract="0.00282774"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66212"
                           xFract="0.5056414"
                           y3="7.23599"
                           yFract="0.99909783"
                           z3="3.62742"
                           zFract="0.50085026"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69776"
                           xFract="0.51056234"
                           y3="1.7178"
                           yFract="0.23718251"
                           z3="5.4288"
                           zFract="0.74957294"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49559"
                           xFract="0.75879486"
                           y3="0.05018"
                           yFract="0.00692852"
                           z3="5.26532"
                           zFract="0.7270007"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45249"
                           xFract="0.7528439"
                           y3="1.79301"
                           yFract="0.24756701"
                           z3="3.56707"
                           zFract="0.49251753"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66994"
                           xFract="0.50672114"
                           y3="3.66529"
                           yFract="0.5060791"
                           z3="0.00976"
                           zFract="0.0013476"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60984"
                           xFract="0.49842293"
                           y3="5.35235"
                           yFract="0.73901723"
                           z3="1.84077"
                           zFract="0.25416139"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42374"
                           xFract="0.74887429"
                           y3="3.61054"
                           yFract="0.49851958"
                           z3="1.78474"
                           zFract="0.24642514"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46364"
                           xFract="0.75438342"
                           y3="5.41566"
                           yFract="0.74775865"
                           z3="0.03418"
                           zFract="0.00471935"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62355"
                           xFract="0.50031591"
                           y3="3.60347"
                           yFract="0.4975434"
                           z3="3.67129"
                           zFract="0.50690754"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60554"
                           xFract="0.49782921"
                           y3="5.44799"
                           yFract="0.75222257"
                           z3="5.52342"
                           zFract="0.76263745"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45722"
                           xFract="0.75349699"
                           y3="3.58404"
                           yFract="0.49486063"
                           z3="5.5107"
                           zFract="0.76088115"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36714"
                           xFract="0.74105933"
                           y3="5.4046"
                           yFract="0.74623156"
                           z3="3.60346"
                           zFract="0.49754202"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;;s2s10;s5s12;s6s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2s18;s2s18s19;s3s16;s7s15;s22;s2s13s18s19s22s23;s4s18s20;s3s11s16s21s25;s2s10s13s18s20s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s29;s9s13s22s24s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.371">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04223"
                           xFract="0.00583084"
                           y3="0.03314"
                           yFract="0.00457575"
                           z3="7.21485"
                           zFract="0.99617896"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22605"
                           xFract="0.99772538"
                           y3="1.84064"
                           yFract="0.25414345"
                           z3="1.72544"
                           zFract="0.23823739"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82435"
                           xFract="0.25189423"
                           y3="7.24077"
                           yFract="0.99975782"
                           z3="1.76071"
                           zFract="0.24310724"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79381"
                           xFract="0.24767747"
                           y3="1.80038"
                           yFract="0.24858461"
                           z3="0.10657"
                           zFract="0.01471448"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00757"
                           xFract="0.00104522"
                           y3="7.21366"
                           yFract="0.99601465"
                           z3="3.6097"
                           zFract="0.4984036"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02076"
                           xFract="0.0028664"
                           y3="1.83652"
                           yFract="0.25357458"
                           z3="5.4001"
                           zFract="0.74561023"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77382"
                           xFract="0.24491738"
                           y3="0.09336"
                           yFract="0.01289053"
                           z3="5.49782"
                           zFract="0.75910277"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72948"
                           xFract="0.2387952"
                           y3="1.78468"
                           yFract="0.24641686"
                           z3="3.58898"
                           zFract="0.49554271"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22993"
                           xFract="0.9982611"
                           y3="3.68368"
                           yFract="0.50861827"
                           z3="7.19455"
                           zFract="0.99337607"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21434"
                           xFract="0.99610854"
                           y3="5.42895"
                           yFract="0.74959365"
                           z3="1.83593"
                           zFract="0.25349312"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74834"
                           xFract="0.24139927"
                           y3="3.58705"
                           yFract="0.49527623"
                           z3="1.90625"
                           zFract="0.26320244"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75325"
                           xFract="0.24207721"
                           y3="5.42651"
                           yFract="0.74925675"
                           z3="7.21019"
                           zFract="0.99553553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21889"
                           xFract="0.99673677"
                           y3="3.59142"
                           yFract="0.49587961"
                           z3="3.5778"
                           zFract="0.49399905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04737"
                           xFract="0.00654054"
                           y3="5.40908"
                           yFract="0.74685013"
                           z3="5.44437"
                           zFract="0.75172274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80978"
                           xFract="0.2498825"
                           y3="3.5323"
                           yFract="0.48771671"
                           z3="5.40432"
                           zFract="0.7461929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81385"
                           xFract="0.25044446"
                           y3="5.49452"
                           yFract="0.75864712"
                           z3="3.6669"
                           zFract="0.50630139"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63072"
                           xFract="0.5013059"
                           y3="7.23416"
                           yFract="0.99884515"
                           z3="7.24134"
                           zFract="0.99983652"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60089"
                           xFract="0.49718717"
                           y3="1.87122"
                           yFract="0.25836573"
                           z3="1.78563"
                           zFract="0.24654803"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39065"
                           xFract="0.74430544"
                           y3="0.02155"
                           yFract="0.00297548"
                           z3="1.82061"
                           zFract="0.25137783"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49977"
                           xFract="0.75937201"
                           y3="1.84466"
                           yFract="0.2546985"
                           z3="0.01412"
                           zFract="0.0019496"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65693"
                           xFract="0.5049248"
                           y3="7.2395"
                           yFract="0.99958247"
                           z3="3.6263"
                           zFract="0.50069561"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6874"
                           xFract="0.5091319"
                           y3="1.72743"
                           yFract="0.23851215"
                           z3="5.43349"
                           zFract="0.7502205"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4966"
                           xFract="0.75893432"
                           y3="0.05172"
                           yFract="0.00714116"
                           z3="5.28242"
                           zFract="0.72936175"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45213"
                           xFract="0.75279419"
                           y3="1.79793"
                           yFract="0.24824633"
                           z3="3.5674"
                           zFract="0.49256309"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67294"
                           xFract="0.50713536"
                           y3="3.67321"
                           yFract="0.50717264"
                           z3="0.01697"
                           zFract="0.00234311"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60595"
                           xFract="0.49788582"
                           y3="5.35226"
                           yFract="0.7390048"
                           z3="1.83322"
                           zFract="0.25311894"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43245"
                           xFract="0.75007691"
                           y3="3.60922"
                           yFract="0.49833732"
                           z3="1.79033"
                           zFract="0.24719697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46394"
                           xFract="0.75442484"
                           y3="5.41279"
                           yFract="0.74736238"
                           z3="0.03349"
                           zFract="0.00462408"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62052"
                           xFract="0.49989755"
                           y3="3.6048"
                           yFract="0.49772704"
                           z3="3.66196"
                           zFract="0.50561931"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58792"
                           xFract="0.49539636"
                           y3="5.45486"
                           yFract="0.75317113"
                           z3="5.52706"
                           zFract="0.76314003"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46136"
                           xFract="0.75406861"
                           y3="3.5888"
                           yFract="0.49551786"
                           z3="5.50108"
                           zFract="0.75955289"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36641"
                           xFract="0.74095854"
                           y3="5.39961"
                           yFract="0.74554258"
                           z3="3.6005"
                           zFract="0.49713332"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s1s6;s6s7;;;s4s8;;s2s10;s5s12;s6s8s12s14;s3s5s11s14s15;s12;s4s8s11;s2s18;s2s18s19;s3s16;s7s15;s22;s2s13s18s19s22s23;s4s18s20;s3s11s16s21s25;s2s10s13s18s20s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s29;s9s13s22s24s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.372">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04392"
                           xFract="0.00606418"
                           y3="0.02364"
                           yFract="0.00326406"
                           z3="7.21486"
                           zFract="0.99618034"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22843"
                           xFract="0.99805399"
                           y3="1.83672"
                           yFract="0.2536022"
                           z3="1.72585"
                           zFract="0.238294"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82223"
                           xFract="0.25160151"
                           y3="0.00148"
                           yFract="0.00020435"
                           z3="1.75955"
                           zFract="0.24294707"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81457"
                           xFract="0.25054387"
                           y3="1.8016"
                           yFract="0.24875306"
                           z3="0.10466"
                           zFract="0.01445076"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00648"
                           xFract="0.00089472"
                           y3="7.21115"
                           yFract="0.99566808"
                           z3="3.60728"
                           zFract="0.49806946"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02612"
                           xFract="0.00360648"
                           y3="1.83095"
                           yFract="0.25280551"
                           z3="5.40494"
                           zFract="0.74627851"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77387"
                           xFract="0.24492428"
                           y3="0.08949"
                           yFract="0.01235619"
                           z3="5.50092"
                           zFract="0.75953079"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72377"
                           xFract="0.23800681"
                           y3="1.78683"
                           yFract="0.24671371"
                           z3="3.59226"
                           zFract="0.49599559"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23215"
                           xFract="0.99856763"
                           y3="3.68195"
                           yFract="0.5083794"
                           z3="7.18937"
                           zFract="0.99266085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22039"
                           xFract="0.99694388"
                           y3="5.43317"
                           yFract="0.75017632"
                           z3="1.83702"
                           zFract="0.25364362"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74709"
                           xFract="0.24122668"
                           y3="3.58418"
                           yFract="0.49487996"
                           z3="1.90665"
                           zFract="0.26325767"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75385"
                           xFract="0.24216005"
                           y3="5.42196"
                           yFract="0.74862852"
                           z3="7.21529"
                           zFract="0.99623971"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2218"
                           xFract="0.99713857"
                           y3="3.59486"
                           yFract="0.49635459"
                           z3="3.57325"
                           zFract="0.49337082"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04381"
                           xFract="0.006049"
                           y3="5.40617"
                           yFract="0.74644834"
                           z3="5.44043"
                           zFract="0.75117873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8103"
                           xFract="0.2499543"
                           y3="3.53168"
                           yFract="0.48763111"
                           z3="5.40566"
                           zFract="0.74637792"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81265"
                           xFract="0.25027877"
                           y3="5.48754"
                           yFract="0.75768337"
                           z3="3.66138"
                           zFract="0.50553923"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63534"
                           xFract="0.5019438"
                           y3="7.24072"
                           yFract="0.99975092"
                           z3="0.00331"
                           zFract="0.00045702"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61415"
                           xFract="0.49901802"
                           y3="1.86518"
                           yFract="0.25753177"
                           z3="1.78873"
                           zFract="0.24697605"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37821"
                           xFract="0.74258781"
                           y3="0.01959"
                           yFract="0.00270486"
                           z3="1.81771"
                           zFract="0.25097742"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49279"
                           xFract="0.75840826"
                           y3="1.8444"
                           yFract="0.2546626"
                           z3="0.00747"
                           zFract="0.00103141"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6511"
                           xFract="0.50411983"
                           y3="0.0005"
                           yFract="0.00006904"
                           z3="3.62499"
                           zFract="0.50051474"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67667"
                           xFract="0.50765037"
                           y3="1.73773"
                           yFract="0.23993431"
                           z3="5.43829"
                           zFract="0.75088326"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49746"
                           xFract="0.75905306"
                           y3="0.05255"
                           yFract="0.00725576"
                           z3="5.30077"
                           zFract="0.7318954"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45167"
                           xFract="0.75273068"
                           y3="1.80325"
                           yFract="0.24898088"
                           z3="3.56778"
                           zFract="0.49261556"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67517"
                           xFract="0.50744326"
                           y3="3.68052"
                           yFract="0.50818195"
                           z3="0.0239"
                           zFract="0.00329995"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60182"
                           xFract="0.49731558"
                           y3="5.35274"
                           yFract="0.73907108"
                           z3="1.82554"
                           zFract="0.25205854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44117"
                           xFract="0.75128091"
                           y3="3.60799"
                           yFract="0.49816749"
                           z3="1.79615"
                           zFract="0.24800056"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46411"
                           xFract="0.75444831"
                           y3="5.41068"
                           yFract="0.74707105"
                           z3="0.03249"
                           zFract="0.00448601"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61745"
                           xFract="0.49947366"
                           y3="3.60601"
                           yFract="0.4978941"
                           z3="3.65279"
                           zFract="0.50435318"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57064"
                           xFract="0.49301045"
                           y3="5.46165"
                           yFract="0.75410865"
                           z3="5.52997"
                           zFract="0.76354183"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4651"
                           xFract="0.754585"
                           y3="3.59388"
                           yFract="0.49621927"
                           z3="5.49064"
                           zFract="0.7581114"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36615"
                           xFract="0.74092264"
                           y3="5.3946"
                           yFract="0.74485083"
                           z3="3.59794"
                           zFract="0.49677985"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s1s6;s3s6s7;;;s4s8;;s2s10;s5s12;s6s8s12s14;s5s11s14s15;;s3s4s8s11;s2s18;s2s18s19;s3s7s8s18s19;s7s8s15s21;s21s22;s2s13s18s19s21s22s23;s4s18s20;s11s16s17s25;s2s10s13s18s20s24s25s26;s10s17s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s29;s9s13s22s24s29s30;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.373">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04478"
                           xFract="0.00618293"
                           y3="0.01389"
                           yFract="0.00191784"
                           z3="7.21513"
                           zFract="0.99621762"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2307"
                           xFract="0.99836742"
                           y3="1.83241"
                           yFract="0.2530071"
                           z3="1.72687"
                           zFract="0.23843483"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82019"
                           xFract="0.25131984"
                           y3="0.00437"
                           yFract="0.00060338"
                           z3="1.75894"
                           zFract="0.24286285"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83552"
                           xFract="0.25343651"
                           y3="1.80347"
                           yFract="0.24901126"
                           z3="0.10184"
                           zFract="0.0140614"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00541"
                           xFract="0.00074698"
                           y3="7.20874"
                           yFract="0.99533533"
                           z3="3.60459"
                           zFract="0.49769804"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03113"
                           xFract="0.00429823"
                           y3="1.82537"
                           yFract="0.25203506"
                           z3="5.4100"
                           zFract="0.74697716"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77439"
                           xFract="0.24499608"
                           y3="0.08516"
                           yFract="0.01175833"
                           z3="5.50342"
                           zFract="0.75987598"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71886"
                           xFract="0.23732886"
                           y3="1.7887"
                           yFract="0.24697191"
                           z3="3.59556"
                           zFract="0.49645124"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23482"
                           xFract="0.99893628"
                           y3="3.67967"
                           yFract="0.50806459"
                           z3="7.18478"
                           zFract="0.99202709"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22659"
                           xFract="0.99779994"
                           y3="5.43754"
                           yFract="0.7507797"
                           z3="1.8380"
                           zFract="0.25377893"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74635"
                           xFract="0.2411245"
                           y3="3.58196"
                           yFract="0.49457344"
                           z3="1.90629"
                           zFract="0.26320796"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75491"
                           xFract="0.24230641"
                           y3="5.41728"
                           yFract="0.74798233"
                           z3="7.22085"
                           zFract="0.9970074"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22449"
                           xFract="0.99750998"
                           y3="3.59869"
                           yFract="0.49688341"
                           z3="3.56932"
                           zFract="0.49282819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03979"
                           xFract="0.00549394"
                           y3="5.40352"
                           yFract="0.74608244"
                           z3="5.4360"
                           zFract="0.75056707"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81116"
                           xFract="0.25007304"
                           y3="3.53148"
                           yFract="0.48760349"
                           z3="5.40723"
                           zFract="0.7465947"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81163"
                           xFract="0.25013794"
                           y3="5.48028"
                           yFract="0.75668096"
                           z3="3.65579"
                           zFract="0.5047674"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64016"
                           xFract="0.50260931"
                           y3="0.00472"
                           yFract="0.00065171"
                           z3="0.00791"
                           zFract="0.00109216"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62746"
                           xFract="0.50085578"
                           y3="1.85888"
                           yFract="0.2566619"
                           z3="1.79209"
                           zFract="0.24743998"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36618"
                           xFract="0.74092678"
                           y3="0.0174"
                           yFract="0.00240248"
                           z3="1.8146"
                           zFract="0.25054801"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4853"
                           xFract="0.75737409"
                           y3="1.84361"
                           yFract="0.25455352"
                           z3="0.0006"
                           zFract="0.00008284"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64469"
                           xFract="0.50323478"
                           y3="0.00403"
                           yFract="0.00055644"
                           z3="3.62356"
                           zFract="0.50031729"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66566"
                           xFract="0.50613018"
                           y3="1.74862"
                           yFract="0.24143793"
                           z3="5.44315"
                           zFract="0.75155429"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49809"
                           xFract="0.75914005"
                           y3="0.0527"
                           yFract="0.00727647"
                           z3="5.32018"
                           zFract="0.7345754"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45115"
                           xFract="0.75265888"
                           y3="1.80888"
                           yFract="0.24975823"
                           z3="3.5683"
                           zFract="0.49268736"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67668"
                           xFract="0.50765175"
                           y3="3.68715"
                           yFract="0.50909738"
                           z3="0.03049"
                           zFract="0.00420986"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59747"
                           xFract="0.49671496"
                           y3="5.35378"
                           yFract="0.73921467"
                           z3="1.81781"
                           zFract="0.25099123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44985"
                           xFract="0.75247938"
                           y3="3.60687"
                           yFract="0.49801285"
                           z3="1.8021"
                           zFract="0.2488221"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46417"
                           xFract="0.7544566"
                           y3="5.40932"
                           yFract="0.74688327"
                           z3="0.03118"
                           zFract="0.00430513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61434"
                           xFract="0.49904426"
                           y3="3.6071"
                           yFract="0.4980446"
                           z3="3.64386"
                           zFract="0.50312018"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55382"
                           xFract="0.49068805"
                           y3="5.4683"
                           yFract="0.75502684"
                           z3="5.53212"
                           zFract="0.76383868"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46838"
                           xFract="0.75503788"
                           y3="3.59924"
                           yFract="0.49695935"
                           z3="5.47946"
                           zFract="0.75656774"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36628"
                           xFract="0.74094059"
                           y3="5.38967"
                           yFract="0.74417013"
                           z3="3.59583"
                           zFract="0.49648852"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s1s6;s3s6s7;;;s4s8;;s2s10;s5s12;s6s8s12s14;s5s11s14s15;s3s4;s3s4s8s11s17;s2s17s18;s2s17s18s19;s3s7s8s18s19;s7s8s15s21;s21s22;s2s13s18s19s21s22s23;s4s18s20;s11s16s25;s2s10s13s18s20s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s29;s9s13s22s24s29s30;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.374">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04483"
                           xFract="0.00618983"
                           y3="0.00401"
                           yFract="0.00055367"
                           z3="7.21569"
                           zFract="0.99629494"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23286"
                           xFract="0.99866566"
                           y3="1.82771"
                           yFract="0.25235816"
                           z3="1.7284"
                           zFract="0.23864609"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81824"
                           xFract="0.2510506"
                           y3="0.00693"
                           yFract="0.00095685"
                           z3="1.7589"
                           zFract="0.24285732"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85648"
                           xFract="0.25633053"
                           y3="1.80595"
                           yFract="0.24935368"
                           z3="0.09817"
                           zFract="0.01355467"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00432"
                           xFract="0.00059648"
                           y3="7.20647"
                           yFract="0.9950219"
                           z3="3.60169"
                           zFract="0.49729763"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03574"
                           xFract="0.00493474"
                           y3="1.81984"
                           yFract="0.25127152"
                           z3="5.41526"
                           zFract="0.74770342"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77538"
                           xFract="0.24513277"
                           y3="0.08039"
                           yFract="0.01109972"
                           z3="5.50532"
                           zFract="0.76013832"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71476"
                           xFract="0.23676276"
                           y3="1.79027"
                           yFract="0.24718869"
                           z3="3.59885"
                           zFract="0.4969055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2379"
                           xFract="0.99936155"
                           y3="3.67683"
                           yFract="0.50767246"
                           z3="7.18082"
                           zFract="0.99148032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23287"
                           xFract="0.99866704"
                           y3="5.44202"
                           yFract="0.75139827"
                           z3="1.83881"
                           zFract="0.25389077"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74614"
                           xFract="0.24109551"
                           y3="3.58034"
                           yFract="0.49434976"
                           z3="1.90515"
                           zFract="0.26305056"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75638"
                           xFract="0.24250938"
                           y3="5.41251"
                           yFract="0.74732372"
                           z3="7.22686"
                           zFract="0.99783722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22699"
                           xFract="0.99785517"
                           y3="3.60285"
                           yFract="0.49745779"
                           z3="3.56606"
                           zFract="0.49237807"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03537"
                           xFract="0.00488366"
                           y3="5.40114"
                           yFract="0.74575383"
                           z3="5.43111"
                           zFract="0.74989189"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81235"
                           xFract="0.25023735"
                           y3="3.53171"
                           yFract="0.48763525"
                           z3="5.4090"
                           zFract="0.74683909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81078"
                           xFract="0.25002057"
                           y3="5.47281"
                           yFract="0.75564955"
                           z3="3.65017"
                           zFract="0.50399143"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64513"
                           xFract="0.50329554"
                           y3="0.01115"
                           yFract="0.00153952"
                           z3="0.01252"
                           zFract="0.00172868"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64071"
                           xFract="0.50268525"
                           y3="1.85242"
                           yFract="0.25576995"
                           z3="1.79572"
                           zFract="0.24794119"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35469"
                           xFract="0.73934032"
                           y3="0.01497"
                           yFract="0.00206696"
                           z3="1.81132"
                           zFract="0.25009513"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47743"
                           xFract="0.75628745"
                           y3="1.84236"
                           yFract="0.25438093"
                           z3="7.23607"
                           zFract="0.99910887"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63779"
                           xFract="0.50228208"
                           y3="0.00753"
                           yFract="0.00103969"
                           z3="3.62211"
                           zFract="0.50011709"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65447"
                           xFract="0.50458514"
                           y3="1.76005"
                           yFract="0.24301611"
                           z3="5.44796"
                           zFract="0.75221843"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49845"
                           xFract="0.75918975"
                           y3="0.05219"
                           yFract="0.00720605"
                           z3="5.34043"
                           zFract="0.73737139"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45058"
                           xFract="0.75258018"
                           y3="1.81468"
                           yFract="0.25055906"
                           z3="3.56904"
                           zFract="0.49278953"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67751"
                           xFract="0.50776635"
                           y3="3.69305"
                           yFract="0.50991201"
                           z3="0.03668"
                           zFract="0.00506453"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59295"
                           xFract="0.49609087"
                           y3="5.35541"
                           yFract="0.73943973"
                           z3="1.81012"
                           zFract="0.24992944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45846"
                           xFract="0.7536682"
                           y3="3.60589"
                           yFract="0.49787754"
                           z3="1.8081"
                           zFract="0.24965054"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46412"
                           xFract="0.75444969"
                           y3="5.40869"
                           yFract="0.74679628"
                           z3="0.02958"
                           zFract="0.00408421"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61121"
                           xFract="0.49861209"
                           y3="3.60807"
                           yFract="0.49817854"
                           z3="3.6352"
                           zFract="0.50192447"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53757"
                           xFract="0.48844436"
                           y3="5.47479"
                           yFract="0.75592294"
                           z3="5.53348"
                           zFract="0.76402646"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47118"
                           xFract="0.75542449"
                           y3="3.60484"
                           yFract="0.49773256"
                           z3="5.46762"
                           zFract="0.75493295"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36675"
                           xFract="0.74100548"
                           y3="5.38493"
                           yFract="0.74351566"
                           z3="3.59418"
                           zFract="0.4962607"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s1s6;s3s6s7;;;s4s8;;s2s10;s5s12;s6s8s12s14;s5s11s14s15;s3s4;s3s4s8s11s17;s2s17s18;s9;s3s7s8s18s19;s7s8s15s20s21;s20s21s22;s2s13s18s19s21s22s23;s4s11s18;s11s16s25;s2s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s29;s9s13s20s22s24s29;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.375">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04411"
                           xFract="0.00609042"
                           y3="7.23662"
                           yFract="0.99918481"
                           z3="7.21656"
                           zFract="0.99641506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2349"
                           xFract="0.99894733"
                           y3="1.82262"
                           yFract="0.25165536"
                           z3="1.73033"
                           zFract="0.23891257"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81641"
                           xFract="0.25079793"
                           y3="0.00918"
                           yFract="0.00126751"
                           z3="1.75939"
                           zFract="0.24292498"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87727"
                           xFract="0.25920107"
                           y3="1.80902"
                           yFract="0.24977756"
                           z3="0.09373"
                           zFract="0.01294162"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00312"
                           xFract="0.00043079"
                           y3="7.20435"
                           yFract="0.99472919"
                           z3="3.59865"
                           zFract="0.49687788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03993"
                           xFract="0.00551327"
                           y3="1.81439"
                           yFract="0.25051902"
                           z3="5.4207"
                           zFract="0.74845454"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77679"
                           xFract="0.24532746"
                           y3="0.0752"
                           yFract="0.01038312"
                           z3="5.5066"
                           zFract="0.76031505"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7115"
                           xFract="0.23631264"
                           y3="1.79152"
                           yFract="0.24736128"
                           z3="3.6021"
                           zFract="0.49735424"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24133"
                           xFract="0.99983514"
                           y3="3.67342"
                           yFract="0.50720163"
                           z3="7.1775"
                           zFract="0.99102191"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23917"
                           xFract="0.9995369"
                           y3="5.44659"
                           yFract="0.75202926"
                           z3="1.83943"
                           zFract="0.25397638"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74647"
                           xFract="0.24114107"
                           y3="3.57928"
                           yFract="0.4942034"
                           z3="1.9032"
                           zFract="0.26278132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7582"
                           xFract="0.24276067"
                           y3="5.40766"
                           yFract="0.74665407"
                           z3="7.23326"
                           zFract="0.99872089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22928"
                           xFract="0.99817136"
                           y3="3.60728"
                           yFract="0.49806946"
                           z3="3.56351"
                           zFract="0.49202598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03064"
                           xFract="0.00423057"
                           y3="5.39906"
                           yFract="0.74546664"
                           z3="5.42579"
                           zFract="0.74915734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81385"
                           xFract="0.25044446"
                           y3="3.5324"
                           yFract="0.48773052"
                           z3="5.41096"
                           zFract="0.74710971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81011"
                           xFract="0.24992806"
                           y3="5.46519"
                           yFract="0.75459743"
                           z3="3.64454"
                           zFract="0.50321407"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6502"
                           xFract="0.50399557"
                           y3="0.0174"
                           yFract="0.00240248"
                           z3="0.01709"
                           zFract="0.00235967"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65379"
                           xFract="0.50449125"
                           y3="1.84587"
                           yFract="0.25486557"
                           z3="1.7996"
                           zFract="0.24847691"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34388"
                           xFract="0.73784774"
                           y3="0.0123"
                           yFract="0.0016983"
                           z3="1.80795"
                           zFract="0.24962983"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46928"
                           xFract="0.75516215"
                           y3="1.84073"
                           yFract="0.25415587"
                           z3="7.22891"
                           zFract="0.99812027"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63048"
                           xFract="0.50127276"
                           y3="0.01098"
                           yFract="0.00151605"
                           z3="3.62069"
                           zFract="0.49992102"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6432"
                           xFract="0.50302905"
                           y3="1.77191"
                           yFract="0.24465366"
                           z3="5.45267"
                           zFract="0.75286875"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49848"
                           xFract="0.75919389"
                           y3="0.05107"
                           yFract="0.00705141"
                           z3="5.36131"
                           zFract="0.74025436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44999"
                           xFract="0.75249871"
                           y3="1.82056"
                           yFract="0.25137093"
                           z3="3.57007"
                           zFract="0.49293175"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67771"
                           xFract="0.50779397"
                           y3="3.69818"
                           yFract="0.51062033"
                           z3="0.04243"
                           zFract="0.00585845"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58831"
                           xFract="0.4954502"
                           y3="5.35763"
                           yFract="0.73974625"
                           z3="1.80255"
                           zFract="0.24888423"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46696"
                           xFract="0.75484182"
                           y3="3.60507"
                           yFract="0.49776432"
                           z3="1.81402"
                           zFract="0.25046793"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46399"
                           xFract="0.75443174"
                           y3="5.40875"
                           yFract="0.74680457"
                           z3="0.0277"
                           zFract="0.00382463"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60807"
                           xFract="0.49817854"
                           y3="3.60893"
                           yFract="0.49829728"
                           z3="3.62686"
                           zFract="0.50077293"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52201"
                           xFract="0.48629594"
                           y3="5.48108"
                           yFract="0.75679142"
                           z3="5.53406"
                           zFract="0.76410655"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47344"
                           xFract="0.75573654"
                           y3="3.61061"
                           yFract="0.49852924"
                           z3="5.45523"
                           zFract="0.75322222"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36752"
                           xFract="0.7411118"
                           y3="5.38047"
                           yFract="0.74289985"
                           z3="3.5930"
                           zFract="0.49609777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;;;s4s8;s1;s2s10;s1s5s12;s6s8s12s14;s5s11s14s15;s3s4;s3s4s8s11s17;s2s17s18;s9;s3s7s8s18s19;s7s8s15s20s21;s20s21s22;s2s13s18s19s21s22s23;s4s11s18;s11s16s25;s2s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s29;s9s13s20s22s24s29;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.376">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04266"
                           xFract="0.00589021"
                           y3="7.22676"
                           yFract="0.99782341"
                           z3="7.21775"
                           zFract="0.99657937"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2368"
                           xFract="0.99920967"
                           y3="1.81715"
                           yFract="0.2509001"
                           z3="1.73256"
                           zFract="0.23922047"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81471"
                           xFract="0.2505632"
                           y3="0.01115"
                           yFract="0.00153952"
                           z3="1.76041"
                           zFract="0.24306582"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89773"
                           xFract="0.26202606"
                           y3="1.81263"
                           yFract="0.25027601"
                           z3="0.08862"
                           zFract="0.01223607"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00179"
                           xFract="0.00024715"
                           y3="7.20241"
                           yFract="0.99446132"
                           z3="3.59553"
                           zFract="0.49644709"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04366"
                           xFract="0.00602829"
                           y3="1.80905"
                           yFract="0.24978171"
                           z3="5.4263"
                           zFract="0.74922776"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7786"
                           xFract="0.24557737"
                           y3="0.0696"
                           yFract="0.00960991"
                           z3="5.50728"
                           zFract="0.76040894"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70909"
                           xFract="0.23597989"
                           y3="1.79246"
                           yFract="0.24749107"
                           z3="3.6053"
                           zFract="0.49779607"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00252"
                           xFract="0.00034794"
                           y3="3.66945"
                           yFract="0.50665348"
                           z3="7.17483"
                           zFract="0.99065326"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0029"
                           xFract="0.00040041"
                           y3="5.4512"
                           yFract="0.75266578"
                           z3="1.83982"
                           zFract="0.25403022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74733"
                           xFract="0.24125981"
                           y3="3.57871"
                           yFract="0.4941247"
                           z3="1.90043"
                           zFract="0.26239885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76031"
                           xFract="0.24305201"
                           y3="5.40278"
                           yFract="0.74598027"
                           z3="7.24001"
                           zFract="0.99965288"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23141"
                           xFract="0.99846545"
                           y3="3.61193"
                           yFract="0.4987115"
                           z3="3.5617"
                           zFract="0.49177607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02565"
                           xFract="0.00354158"
                           y3="5.3973"
                           yFract="0.74522363"
                           z3="5.4201"
                           zFract="0.7483717"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81561"
                           xFract="0.25068747"
                           y3="3.53358"
                           yFract="0.48789345"
                           z3="5.41308"
                           zFract="0.74740242"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80963"
                           xFract="0.24986179"
                           y3="5.45749"
                           yFract="0.75353427"
                           z3="3.63893"
                           zFract="0.50243948"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65529"
                           xFract="0.50469836"
                           y3="0.02342"
                           yFract="0.00323368"
                           z3="0.02152"
                           zFract="0.00297134"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6666"
                           xFract="0.50625997"
                           y3="1.83934"
                           yFract="0.25396395"
                           z3="1.80374"
                           zFract="0.24904854"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33386"
                           xFract="0.73646425"
                           y3="0.00938"
                           yFract="0.00129513"
                           z3="1.80457"
                           zFract="0.24916314"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46095"
                           xFract="0.754012"
                           y3="1.83881"
                           yFract="0.25389077"
                           z3="7.22169"
                           zFract="0.99712338"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62285"
                           xFract="0.50021926"
                           y3="0.01437"
                           yFract="0.00198411"
                           z3="3.6194"
                           zFract="0.49974291"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63196"
                           xFract="0.50147711"
                           y3="1.78411"
                           yFract="0.24633816"
                           z3="5.45718"
                           zFract="0.75349146"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49813"
                           xFract="0.75914557"
                           y3="0.04937"
                           yFract="0.00681668"
                           z3="5.38259"
                           zFract="0.74319257"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44941"
                           xFract="0.75241863"
                           y3="1.82638"
                           yFract="0.25217452"
                           z3="3.57146"
                           zFract="0.49312367"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67736"
                           xFract="0.50774564"
                           y3="3.70251"
                           yFract="0.51121819"
                           z3="0.04769"
                           zFract="0.00658472"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58361"
                           xFract="0.49480126"
                           y3="5.36044"
                           yFract="0.74013424"
                           z3="1.79518"
                           zFract="0.24786663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47529"
                           xFract="0.75599197"
                           y3="3.60442"
                           yFract="0.49767457"
                           z3="1.81976"
                           zFract="0.25126047"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46378"
                           xFract="0.75440275"
                           y3="5.40943"
                           yFract="0.74689846"
                           z3="0.02554"
                           zFract="0.00352639"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60491"
                           xFract="0.49774222"
                           y3="3.60968"
                           yFract="0.49840083"
                           z3="3.61887"
                           zFract="0.49966973"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.50725"
                           xFract="0.48425797"
                           y3="5.48712"
                           yFract="0.75762538"
                           z3="5.53386"
                           zFract="0.76407893"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47515"
                           xFract="0.75597264"
                           y3="3.6165"
                           yFract="0.49934249"
                           z3="5.44241"
                           zFract="0.75145212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36851"
                           xFract="0.74124849"
                           y3="5.3764"
                           yFract="0.74233789"
                           z3="3.59227"
                           zFract="0.49599698"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8s10;s1s9;s2;s1s5s9s12;s6s8s9s12s14;s5s10s11s14s15;s3s4;s3s4s8s11s17;s2s17s18;;s3s7s8s18s19;s7s8s15s20s21;s20s21s22;s2s13s18s19s21s22s23;s4s11s18;s11s16s25;s2s13s18s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s29;s13s20s22s24s29;s13s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.377">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04056"
                           xFract="0.00560026"
                           y3="7.21704"
                           yFract="0.99648134"
                           z3="7.21926"
                           zFract="0.99678786"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23856"
                           xFract="0.99945268"
                           y3="1.81132"
                           yFract="0.25009513"
                           z3="1.73501"
                           zFract="0.23955875"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81317"
                           xFract="0.25035057"
                           y3="0.01288"
                           yFract="0.00177839"
                           z3="1.76192"
                           zFract="0.24327431"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91767"
                           xFract="0.26477924"
                           y3="1.81675"
                           yFract="0.25084487"
                           z3="0.08293"
                           zFract="0.01145043"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00028"
                           xFract="0.00003866"
                           y3="7.20068"
                           yFract="0.99422246"
                           z3="3.5924"
                           zFract="0.49601493"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04692"
                           xFract="0.0064784"
                           y3="1.80384"
                           yFract="0.24906234"
                           z3="5.43203"
                           zFract="0.75001892"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78076"
                           xFract="0.24587561"
                           y3="0.06364"
                           yFract="0.00878699"
                           z3="5.50736"
                           zFract="0.76041999"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70752"
                           xFract="0.23576311"
                           y3="1.79308"
                           yFract="0.24757667"
                           z3="3.60842"
                           zFract="0.49822686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00645"
                           xFract="0.00089057"
                           y3="3.66491"
                           yFract="0.50602663"
                           z3="7.17284"
                           zFract="0.99037849"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00903"
                           xFract="0.0012468"
                           y3="5.45582"
                           yFract="0.75330368"
                           z3="1.83997"
                           zFract="0.25405094"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74872"
                           xFract="0.24145174"
                           y3="3.57858"
                           yFract="0.49410675"
                           z3="1.89685"
                           zFract="0.26190455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76267"
                           xFract="0.24337786"
                           y3="5.39791"
                           yFract="0.74530785"
                           z3="0.00452"
                           zFract="0.00062409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23339"
                           xFract="0.99873884"
                           y3="3.61673"
                           yFract="0.49937425"
                           z3="3.56064"
                           zFract="0.49162971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02048"
                           xFract="0.00282774"
                           y3="5.39587"
                           yFract="0.74502618"
                           z3="5.41409"
                           zFract="0.74754188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8176"
                           xFract="0.25096223"
                           y3="3.53527"
                           yFract="0.48812679"
                           z3="5.41534"
                           zFract="0.74771447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80932"
                           xFract="0.24981899"
                           y3="5.44976"
                           yFract="0.75246696"
                           z3="3.63339"
                           zFract="0.50167455"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66033"
                           xFract="0.50539425"
                           y3="0.02913"
                           yFract="0.00402208"
                           z3="0.02575"
                           zFract="0.00355539"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67903"
                           xFract="0.50797622"
                           y3="1.83292"
                           yFract="0.25307752"
                           z3="1.80811"
                           zFract="0.24965192"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.32476"
                           xFract="0.73520778"
                           y3="0.00619"
                           yFract="0.00085467"
                           z3="1.80125"
                           zFract="0.24870473"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45257"
                           xFract="0.75285494"
                           y3="1.83669"
                           yFract="0.25359806"
                           z3="7.21448"
                           zFract="0.99612787"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61497"
                           xFract="0.49913124"
                           y3="0.01766"
                           yFract="0.00243838"
                           z3="3.61828"
                           zFract="0.49958827"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62087"
                           xFract="0.49994588"
                           y3="1.79657"
                           yFract="0.24805855"
                           z3="5.46141"
                           zFract="0.75407551"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49738"
                           xFract="0.75904201"
                           y3="0.04712"
                           yFract="0.00650602"
                           z3="5.40406"
                           zFract="0.746157"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44885"
                           xFract="0.75234131"
                           y3="1.83204"
                           yFract="0.25295601"
                           z3="3.57329"
                           zFract="0.49337634"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67652"
                           xFract="0.50762966"
                           y3="3.70601"
                           yFract="0.51170145"
                           z3="0.05242"
                           zFract="0.00723781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57889"
                           xFract="0.49414955"
                           y3="5.36384"
                           yFract="0.74060369"
                           z3="1.78812"
                           zFract="0.24689183"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48343"
                           xFract="0.75711589"
                           y3="3.60397"
                           yFract="0.49761243"
                           z3="1.82521"
                           zFract="0.25201297"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46351"
                           xFract="0.75436547"
                           y3="5.41067"
                           yFract="0.74706967"
                           z3="0.02313"
                           zFract="0.00319364"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60176"
                           xFract="0.49730729"
                           y3="3.61033"
                           yFract="0.49849058"
                           z3="3.61127"
                           zFract="0.49862037"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4934"
                           xFract="0.48234566"
                           y3="5.49287"
                           yFract="0.7584193"
                           z3="5.53287"
                           zFract="0.76394224"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47627"
                           xFract="0.75612728"
                           y3="3.62245"
                           yFract="0.50016403"
                           z3="5.42928"
                           zFract="0.74963921"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36968"
                           xFract="0.74141004"
                           y3="5.37281"
                           yFract="0.74184221"
                           z3="3.59198"
                           zFract="0.49595693"/>
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                     <bond atomRefs2="a3 a18" order="S"/>
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                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a6 a9" order="S"/>
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                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;s5;s4s8s10;s10s11;s2;s1s5s9;s6s8s9s14;s5s10s11s14s15;s3s4;s3s4s8s11s17;s2s17s18;;s3s7s8s18s19;s7s8s15s20s21;s20s21s22;s2s13s18s19s21s22s23;s4s11s12s18;s11s12s16s25;s2s13s18s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16;s13s20s22s24s29;s13s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.378">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03788"
                           xFract="0.00523022"
                           y3="7.20755"
                           yFract="0.99517102"
                           z3="7.2211"
                           zFract="0.99704192"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.24017"
                           xFract="0.99967498"
                           y3="1.80516"
                           yFract="0.2492446"
                           z3="1.73758"
                           zFract="0.2399136"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81181"
                           xFract="0.25016279"
                           y3="0.01439"
                           yFract="0.00198688"
                           z3="1.76387"
                           zFract="0.24354355"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93693"
                           xFract="0.26743853"
                           y3="1.8213"
                           yFract="0.25147311"
                           z3="0.07678"
                           zFract="0.01060128"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24106"
                           xFract="0.99979786"
                           y3="7.19919"
                           yFract="0.99401673"
                           z3="3.58932"
                           zFract="0.49558966"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0497"
                           xFract="0.00686225"
                           y3="1.79878"
                           yFract="0.24836369"
                           z3="5.43788"
                           zFract="0.75082665"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78322"
                           xFract="0.24621527"
                           y3="0.05735"
                           yFract="0.00791851"
                           z3="5.50688"
                           zFract="0.76035371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70677"
                           xFract="0.23565956"
                           y3="1.7934"
                           yFract="0.24762086"
                           z3="3.61145"
                           zFract="0.49864522"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01052"
                           xFract="0.00145253"
                           y3="3.65983"
                           yFract="0.50532522"
                           z3="7.17151"
                           zFract="0.99019485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01498"
                           xFract="0.00206834"
                           y3="5.46039"
                           yFract="0.75393468"
                           z3="1.83985"
                           zFract="0.25403437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75061"
                           xFract="0.2417127"
                           y3="3.57881"
                           yFract="0.49413851"
                           z3="1.89246"
                           zFract="0.26129841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7652"
                           xFract="0.24372719"
                           y3="5.39308"
                           yFract="0.74464096"
                           z3="0.01178"
                           zFract="0.0016265"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23526"
                           xFract="0.99899703"
                           y3="3.62161"
                           yFract="0.50004805"
                           z3="3.56034"
                           zFract="0.49158829"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01521"
                           xFract="0.0021001"
                           y3="5.39477"
                           yFract="0.7448743"
                           z3="5.40783"
                           zFract="0.74667754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81977"
                           xFract="0.25126185"
                           y3="3.53748"
                           yFract="0.48843193"
                           z3="5.4177"
                           zFract="0.74804032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80919"
                           xFract="0.24980104"
                           y3="5.44207"
                           yFract="0.75140517"
                           z3="3.62793"
                           zFract="0.50092067"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66524"
                           xFract="0.50607219"
                           y3="0.03446"
                           yFract="0.00475801"
                           z3="0.0297"
                           zFract="0.00410078"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69098"
                           xFract="0.5096262"
                           y3="1.82669"
                           yFract="0.25221732"
                           z3="1.81268"
                           zFract="0.25028291"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31669"
                           xFract="0.73409353"
                           y3="0.00272"
                           yFract="0.00037556"
                           z3="1.79807"
                           zFract="0.24826566"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44423"
                           xFract="0.75170341"
                           y3="1.83447"
                           yFract="0.25329153"
                           z3="7.20733"
                           zFract="0.99514064"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60693"
                           xFract="0.49802113"
                           y3="0.02085"
                           yFract="0.00287883"
                           z3="3.6174"
                           zFract="0.49946676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61003"
                           xFract="0.49844916"
                           y3="1.80919"
                           yFract="0.24980104"
                           z3="5.46528"
                           zFract="0.75460986"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49619"
                           xFract="0.75887771"
                           y3="0.04437"
                           yFract="0.00612632"
                           z3="5.4255"
                           zFract="0.7491173"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44834"
                           xFract="0.75227089"
                           y3="1.83744"
                           yFract="0.25370161"
                           z3="3.5756"
                           zFract="0.49369529"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67526"
                           xFract="0.50745569"
                           y3="3.70866"
                           yFract="0.51206734"
                           z3="0.05659"
                           zFract="0.00781357"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57423"
                           xFract="0.49350613"
                           y3="5.36783"
                           yFract="0.7411546"
                           z3="1.78143"
                           zFract="0.24596812"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49132"
                           xFract="0.75820529"
                           y3="3.60374"
                           yFract="0.49758068"
                           z3="1.83028"
                           zFract="0.252713"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46317"
                           xFract="0.75431852"
                           y3="5.41239"
                           yFract="0.74730715"
                           z3="0.02048"
                           zFract="0.00282774"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59862"
                           xFract="0.49687374"
                           y3="3.61088"
                           yFract="0.49856652"
                           z3="3.60407"
                           zFract="0.49762624"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.48056"
                           xFract="0.48057279"
                           y3="5.49829"
                           yFract="0.75916766"
                           z3="5.53111"
                           zFract="0.76369923"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4768"
                           xFract="0.75620046"
                           y3="3.62841"
                           yFract="0.50098695"
                           z3="5.41597"
                           zFract="0.74780146"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37096"
                           xFract="0.74158677"
                           y3="5.36977"
                           yFract="0.74142247"
                           z3="3.59211"
                           zFract="0.49597488"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;;s4s8s10;s10s11;s2;s1s9;s6s8s9s14;s10s11s14s15;s3s4;s3s4s8s11s17;s2s17s18;;s3s7s8s18s19;s7s8s15s20s21;s20s21s22;s2s13s18s19s21s22s23;s4s11s12s18;s11s12s16s25;s2s13s18s24s25s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16;s13s20s22s24s29;s5s13s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.379">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03468"
                           xFract="0.00478839"
                           y3="7.19836"
                           yFract="0.99390213"
                           z3="7.22328"
                           zFract="0.99734292"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.24163"
                           xFract="0.99987656"
                           y3="1.79869"
                           yFract="0.24835127"
                           z3="1.74021"
                           zFract="0.24027673"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81063"
                           xFract="0.24999986"
                           y3="0.01575"
                           yFract="0.00217466"
                           z3="1.76622"
                           zFract="0.24386802"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95536"
                           xFract="0.26998323"
                           y3="1.82623"
                           yFract="0.25215381"
                           z3="0.07029"
                           zFract="0.00970518"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23907"
                           xFract="0.99952309"
                           y3="7.19797"
                           yFract="0.99384828"
                           z3="3.58637"
                           zFract="0.49518234"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0520"
                           xFract="0.00717982"
                           y3="1.79389"
                           yFract="0.24768851"
                           z3="5.44382"
                           zFract="0.7516468"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78591"
                           xFract="0.24658669"
                           y3="0.05078"
                           yFract="0.00701137"
                           z3="5.50586"
                           zFract="0.76021288"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70684"
                           xFract="0.23566922"
                           y3="1.79344"
                           yFract="0.24762638"
                           z3="3.61436"
                           zFract="0.49904702"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01466"
                           xFract="0.00202416"
                           y3="3.65423"
                           yFract="0.504552"
                           z3="7.17083"
                           zFract="0.99010096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02067"
                           xFract="0.00285398"
                           y3="5.46487"
                           yFract="0.75455325"
                           z3="1.83945"
                           zFract="0.25397914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75296"
                           xFract="0.24203717"
                           y3="3.57934"
                           yFract="0.49421169"
                           z3="1.8873"
                           zFract="0.26058595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76785"
                           xFract="0.24409308"
                           y3="5.38833"
                           yFract="0.74398511"
                           z3="0.0192"
                           zFract="0.00265101"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23707"
                           xFract="0.99924695"
                           y3="3.62652"
                           yFract="0.50072599"
                           z3="3.56078"
                           zFract="0.49164904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00991"
                           xFract="0.00136831"
                           y3="5.39401"
                           yFract="0.74476936"
                           z3="5.40136"
                           zFract="0.7457842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82206"
                           xFract="0.25157804"
                           y3="3.54025"
                           yFract="0.4888144"
                           z3="5.42013"
                           zFract="0.74837584"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80924"
                           xFract="0.24980794"
                           y3="5.43448"
                           yFract="0.7503572"
                           z3="3.62258"
                           zFract="0.50018198"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66992"
                           xFract="0.50671838"
                           y3="0.03935"
                           yFract="0.00543319"
                           z3="0.03328"
                           zFract="0.00459508"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70236"
                           xFract="0.51119748"
                           y3="1.82076"
                           yFract="0.25139855"
                           z3="1.81745"
                           zFract="0.25094152"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30977"
                           xFract="0.73313806"
                           y3="7.24148"
                           yFract="0.99985585"
                           z3="1.79512"
                           zFract="0.24785834"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43603"
                           xFract="0.75057121"
                           y3="1.83225"
                           yFract="0.25298501"
                           z3="7.20029"
                           zFract="0.99416861"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59881"
                           xFract="0.49689998"
                           y3="0.02392"
                           yFract="0.00330272"
                           z3="3.6168"
                           zFract="0.49938392"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59956"
                           xFract="0.49700353"
                           y3="1.82188"
                           yFract="0.25155319"
                           z3="5.46869"
                           zFract="0.75508069"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49453"
                           xFract="0.7586485"
                           y3="0.04114"
                           yFract="0.00568034"
                           z3="5.44673"
                           zFract="0.7520486"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44791"
                           xFract="0.75221152"
                           y3="1.84248"
                           yFract="0.2543975"
                           z3="3.57846"
                           zFract="0.49409018"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67367"
                           xFract="0.50723615"
                           y3="3.71047"
                           yFract="0.51231725"
                           z3="0.06018"
                           zFract="0.00830926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56967"
                           xFract="0.49287652"
                           y3="5.37238"
                           yFract="0.74178284"
                           z3="1.77519"
                           zFract="0.24510654"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49893"
                           xFract="0.75925603"
                           y3="3.60373"
                           yFract="0.4975793"
                           z3="1.83486"
                           zFract="0.25334538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46278"
                           xFract="0.75426467"
                           y3="5.4145"
                           yFract="0.74759849"
                           z3="0.01761"
                           zFract="0.00243147"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5955"
                           xFract="0.49644295"
                           y3="3.61134"
                           yFract="0.49863004"
                           z3="3.5973"
                           zFract="0.49669148"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.46882"
                           xFract="0.47895181"
                           y3="5.50334"
                           yFract="0.75986493"
                           z3="5.5286"
                           zFract="0.76335267"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47673"
                           xFract="0.7561908"
                           y3="3.63432"
                           yFract="0.50180296"
                           z3="5.40261"
                           zFract="0.7459568"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3723"
                           xFract="0.74177179"
                           y3="5.36739"
                           yFract="0.74109385"
                           z3="3.59263"
                           zFract="0.49604668"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s6;s3s6s7;s6;;s4s8s10;s10s11;s2;s1s9;s6s8s9s14;s10s11s14s15;s3s4;s3s4s8s11s17;s5;;s3s7s8s18;s7s8s15s20s21;s20s21s22;s2s13s18s21s22s23;s4s11s12s18;s11s12s16s19s25;s2s13s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16;s13s20s22s24s29;s5s13s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.380">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03106"
                           xFract="0.00428856"
                           y3="7.18952"
                           yFract="0.99268156"
                           z3="7.22577"
                           zFract="0.99768672"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00041"
                           xFract="0.00005661"
                           y3="1.79195"
                           yFract="0.24742065"
                           z3="1.74284"
                           zFract="0.24063987"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80967"
                           xFract="0.24986731"
                           y3="0.01698"
                           yFract="0.00234449"
                           z3="1.76893"
                           zFract="0.2442422"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9728"
                           xFract="0.27239123"
                           y3="1.83148"
                           yFract="0.25287869"
                           z3="0.06359"
                           zFract="0.00878009"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2368"
                           xFract="0.99920967"
                           y3="7.19703"
                           yFract="0.99371849"
                           z3="3.5836"
                           zFract="0.49479988"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05382"
                           xFract="0.00743111"
                           y3="1.78917"
                           yFract="0.24703681"
                           z3="5.44982"
                           zFract="0.75247524"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78876"
                           xFract="0.2469802"
                           y3="0.04399"
                           yFract="0.00607385"
                           z3="5.50434"
                           zFract="0.760003"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70768"
                           xFract="0.2357852"
                           y3="1.79323"
                           yFract="0.24759738"
                           z3="3.61714"
                           zFract="0.49943086"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0188"
                           xFract="0.00259578"
                           y3="3.64814"
                           yFract="0.50371114"
                           z3="7.17078"
                           zFract="0.99009406"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02606"
                           xFract="0.00359819"
                           y3="5.46921"
                           yFract="0.75515249"
                           z3="1.83876"
                           zFract="0.25388387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75575"
                           xFract="0.24242239"
                           y3="3.58008"
                           yFract="0.49431386"
                           z3="1.8814"
                           zFract="0.25977132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77056"
                           xFract="0.24446726"
                           y3="5.38372"
                           yFract="0.74334859"
                           z3="0.02671"
                           zFract="0.00368794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23887"
                           xFract="0.99949548"
                           y3="3.63138"
                           yFract="0.50139703"
                           z3="3.56195"
                           zFract="0.49181059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00463"
                           xFract="0.00063928"
                           y3="5.3936"
                           yFract="0.74471275"
                           z3="5.39477"
                           zFract="0.7448743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82441"
                           xFract="0.25190251"
                           y3="3.5436"
                           yFract="0.48927694"
                           z3="5.42261"
                           zFract="0.74871826"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80947"
                           xFract="0.2498397"
                           y3="5.42703"
                           yFract="0.74932855"
                           z3="3.61736"
                           zFract="0.49946124"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67428"
                           xFract="0.50732038"
                           y3="0.04374"
                           yFract="0.00603933"
                           z3="0.03644"
                           zFract="0.0050314"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71308"
                           xFract="0.51267762"
                           y3="1.81518"
                           yFract="0.2506281"
                           z3="1.82238"
                           zFract="0.25162222"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30408"
                           xFract="0.73235242"
                           y3="7.23741"
                           yFract="0.99929389"
                           z3="1.79247"
                           zFract="0.24749245"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42805"
                           xFract="0.74946938"
                           y3="1.83013"
                           yFract="0.25269229"
                           z3="7.19343"
                           zFract="0.99322142"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59067"
                           xFract="0.49577606"
                           y3="0.02684"
                           yFract="0.00370589"
                           z3="3.61655"
                           zFract="0.4993494"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58959"
                           xFract="0.49562694"
                           y3="1.83455"
                           yFract="0.25330258"
                           z3="5.47156"
                           zFract="0.75547696"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49237"
                           xFract="0.75835027"
                           y3="0.03746"
                           yFract="0.00517223"
                           z3="5.46754"
                           zFract="0.7549219"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44758"
                           xFract="0.75216596"
                           y3="1.84708"
                           yFract="0.25503264"
                           z3="3.5819"
                           zFract="0.49456515"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67183"
                           xFract="0.5069821"
                           y3="3.71145"
                           yFract="0.51245256"
                           z3="0.06318"
                           zFract="0.00872348"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56529"
                           xFract="0.49227175"
                           y3="5.37748"
                           yFract="0.74248701"
                           z3="1.76948"
                           zFract="0.24431814"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50623"
                           xFract="0.76026396"
                           y3="3.60397"
                           yFract="0.49761243"
                           z3="1.83887"
                           zFract="0.25389906"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46234"
                           xFract="0.75420392"
                           y3="5.41691"
                           yFract="0.74793125"
                           z3="0.01455"
                           zFract="0.00200897"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59243"
                           xFract="0.49601907"
                           y3="3.61173"
                           yFract="0.49868388"
                           z3="3.59094"
                           zFract="0.49581334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45826"
                           xFract="0.47749376"
                           y3="5.50798"
                           yFract="0.76050559"
                           z3="5.52537"
                           zFract="0.76290669"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47604"
                           xFract="0.75609553"
                           y3="3.64014"
                           yFract="0.50260655"
                           z3="5.38932"
                           zFract="0.7441218"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37366"
                           xFract="0.74195957"
                           y3="5.36572"
                           yFract="0.74086327"
                           z3="3.59349"
                           zFract="0.49616543"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
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                     <bond atomRefs2="a4 a18" order="S"/>
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                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
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                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
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                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a32" order="S"/>
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                     <bond atomRefs2="a14 a15" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;s6;;s2s4s8s10;s10s11;;s1s9;s6s8s9s14;s10s11s14s15;s3s4;s3s4s11s17;s5;;s3s7s8s18;s7s8s15s20s21;s20s21s22;s13s18s21s22s23;s4s11s12s18;s11s12s16s19s25;s13s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16;s13s20s22s24s29;s5s13s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.381">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0271"
                           xFract="0.00374179"
                           y3="7.18109"
                           yFract="0.9915176"
                           z3="7.22858"
                           zFract="0.9980747"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00156"
                           xFract="0.00021539"
                           y3="1.78499"
                           yFract="0.24645966"
                           z3="1.74542"
                           zFract="0.24099609"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80892"
                           xFract="0.24976376"
                           y3="0.01813"
                           yFract="0.00250327"
                           z3="1.77193"
                           zFract="0.24465642"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.98913"
                           xFract="0.27464597"
                           y3="1.83697"
                           yFract="0.25363672"
                           z3="0.05679"
                           zFract="0.00784119"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23425"
                           xFract="0.99885758"
                           y3="7.19639"
                           yFract="0.99363012"
                           z3="3.58107"
                           zFract="0.49445055"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05518"
                           xFract="0.00761889"
                           y3="1.78463"
                           yFract="0.24640995"
                           z3="5.45587"
                           zFract="0.75331059"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7917"
                           xFract="0.24738613"
                           y3="0.03703"
                           yFract="0.00511286"
                           z3="5.50236"
                           zFract="0.75972962"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70925"
                           xFract="0.23600198"
                           y3="1.79279"
                           yFract="0.24753663"
                           z3="3.6198"
                           zFract="0.49979814"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02288"
                           xFract="0.00315912"
                           y3="3.64158"
                           yFract="0.50280538"
                           z3="7.17133"
                           zFract="0.99017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03109"
                           xFract="0.0042927"
                           y3="5.47335"
                           yFract="0.75572411"
                           z3="1.83777"
                           zFract="0.25374717"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75893"
                           xFract="0.24286147"
                           y3="3.58097"
                           yFract="0.49443675"
                           z3="1.87479"
                           zFract="0.25885865"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77329"
                           xFract="0.2448442"
                           y3="5.37927"
                           yFract="0.74273416"
                           z3="0.03423"
                           zFract="0.00472625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.24071"
                           xFract="0.99974953"
                           y3="3.63614"
                           yFract="0.50205426"
                           z3="3.56382"
                           zFract="0.49206879"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24196"
                           xFract="0.99992213"
                           y3="5.39355"
                           yFract="0.74470585"
                           z3="5.38811"
                           zFract="0.74395473"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82676"
                           xFract="0.25222699"
                           y3="3.54754"
                           yFract="0.48982095"
                           z3="5.42509"
                           zFract="0.74906069"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80985"
                           xFract="0.24989216"
                           y3="5.41977"
                           yFract="0.74832614"
                           z3="3.6123"
                           zFract="0.49876259"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67825"
                           xFract="0.50786853"
                           y3="0.04757"
                           yFract="0.00656815"
                           z3="0.03913"
                           zFract="0.00540281"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72307"
                           xFract="0.51405698"
                           y3="1.81005"
                           yFract="0.24991978"
                           z3="1.82746"
                           zFract="0.25232364"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29971"
                           xFract="0.73174904"
                           y3="7.23302"
                           yFract="0.99868775"
                           z3="1.7902"
                           zFract="0.24717902"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42036"
                           xFract="0.7484076"
                           y3="1.82822"
                           yFract="0.25242857"
                           z3="7.18679"
                           zFract="0.99230462"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58258"
                           xFract="0.49465904"
                           y3="0.0296"
                           yFract="0.00408697"
                           z3="3.61666"
                           zFract="0.49936459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58021"
                           xFract="0.49433181"
                           y3="1.84712"
                           yFract="0.25503816"
                           z3="5.47379"
                           zFract="0.75578486"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48971"
                           xFract="0.75798299"
                           y3="0.03336"
                           yFract="0.00460613"
                           z3="5.48777"
                           zFract="0.75771513"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44736"
                           xFract="0.75213558"
                           y3="1.85118"
                           yFract="0.25559874"
                           z3="3.58596"
                           zFract="0.49512573"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66983"
                           xFract="0.50670595"
                           y3="3.71163"
                           yFract="0.51247742"
                           z3="0.06557"
                           zFract="0.00905347"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56114"
                           xFract="0.49169875"
                           y3="5.38311"
                           yFract="0.74326436"
                           z3="1.76434"
                           zFract="0.24360844"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51317"
                           xFract="0.76122219"
                           y3="3.60445"
                           yFract="0.49767871"
                           z3="1.84225"
                           zFract="0.25436574"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46184"
                           xFract="0.75413488"
                           y3="5.41951"
                           yFract="0.74829024"
                           z3="0.01131"
                           zFract="0.00156161"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58942"
                           xFract="0.49560347"
                           y3="3.61206"
                           yFract="0.49872945"
                           z3="3.58501"
                           zFract="0.49499456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.44895"
                           xFract="0.47620829"
                           y3="5.51216"
                           yFract="0.76108274"
                           z3="5.52146"
                           zFract="0.76236682"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47473"
                           xFract="0.75591465"
                           y3="3.6458"
                           yFract="0.50338805"
                           z3="5.37624"
                           zFract="0.7423158"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37496"
                           xFract="0.74213907"
                           y3="5.36483"
                           yFract="0.74074038"
                           z3="3.59466"
                           zFract="0.49632697"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;s6;;s2s4s8s10;s10s11;;s5s13;s6s8s9;s10s11s15;s3s4;s3s4s11s17;s5;;s3s7s8s18;s7s8s15s20s21;s20s21s22;s13s18s21s22s23;s4s11s12s18;s11s12s16s19s25;s13s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16;s13s14s20s22s24s29;s5s13s14s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.382">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02289"
                           xFract="0.0031605"
                           y3="7.17311"
                           yFract="0.99041577"
                           z3="7.23168"
                           zFract="0.99850273"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00255"
                           xFract="0.00035209"
                           y3="1.77782"
                           yFract="0.24546967"
                           z3="1.74792"
                           zFract="0.24134128"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80841"
                           xFract="0.24969334"
                           y3="0.01924"
                           yFract="0.00265653"
                           z3="1.77519"
                           zFract="0.24510654"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.00423"
                           xFract="0.27673087"
                           y3="1.84264"
                           yFract="0.25441959"
                           z3="0.05001"
                           zFract="0.00690505"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23138"
                           xFract="0.99846131"
                           y3="7.19607"
                           yFract="0.99358594"
                           z3="3.57883"
                           zFract="0.49414127"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05608"
                           xFract="0.00774316"
                           y3="1.78028"
                           yFract="0.24580933"
                           z3="5.46195"
                           zFract="0.75415007"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79463"
                           xFract="0.24779069"
                           y3="0.02997"
                           yFract="0.00413806"
                           z3="5.49996"
                           zFract="0.75939824"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71151"
                           xFract="0.23631403"
                           y3="1.79217"
                           yFract="0.24745103"
                           z3="3.6223"
                           zFract="0.50014332"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02684"
                           xFract="0.00370589"
                           y3="3.63459"
                           yFract="0.50184024"
                           z3="7.17245"
                           zFract="0.99032464"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0357"
                           xFract="0.00492922"
                           y3="5.47724"
                           yFract="0.75626122"
                           z3="1.83649"
                           zFract="0.25357044"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76245"
                           xFract="0.24334748"
                           y3="3.58194"
                           yFract="0.49457068"
                           z3="1.86751"
                           zFract="0.25785348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77598"
                           xFract="0.24521562"
                           y3="5.37504"
                           yFract="0.74215011"
                           z3="0.04169"
                           zFract="0.00575628"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00011"
                           xFract="0.00001519"
                           y3="3.64073"
                           yFract="0.50268801"
                           z3="3.56634"
                           zFract="0.49241673"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23693"
                           xFract="0.99922762"
                           y3="5.39384"
                           yFract="0.74474589"
                           z3="5.38146"
                           zFract="0.74303654"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82903"
                           xFract="0.25254041"
                           y3="3.55212"
                           yFract="0.49045333"
                           z3="5.42757"
                           zFract="0.74940311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81039"
                           xFract="0.24996672"
                           y3="5.41275"
                           yFract="0.74735686"
                           z3="3.6074"
                           zFract="0.49808603"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68172"
                           xFract="0.50834764"
                           y3="0.05081"
                           yFract="0.00701551"
                           z3="0.04129"
                           zFract="0.00570105"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73228"
                           xFract="0.51532863"
                           y3="1.80541"
                           yFract="0.24927912"
                           z3="1.83267"
                           zFract="0.253043"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29673"
                           xFract="0.73133758"
                           y3="7.2283"
                           yFract="0.99803604"
                           z3="1.78836"
                           zFract="0.24692497"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41305"
                           xFract="0.74739828"
                           y3="1.82661"
                           yFract="0.25220628"
                           z3="7.18043"
                           zFract="0.99142647"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57462"
                           xFract="0.49355998"
                           y3="0.03219"
                           yFract="0.00444458"
                           z3="3.61717"
                           zFract="0.499435"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57153"
                           xFract="0.49313333"
                           y3="1.85951"
                           yFract="0.25674889"
                           z3="5.47529"
                           zFract="0.75599197"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48653"
                           xFract="0.75754392"
                           y3="0.02885"
                           yFract="0.00398342"
                           z3="5.50726"
                           zFract="0.76040618"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44729"
                           xFract="0.75212592"
                           y3="1.8547"
                           yFract="0.25608476"
                           z3="3.59066"
                           zFract="0.49577468"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66776"
                           xFract="0.50642014"
                           y3="3.71106"
                           yFract="0.51239872"
                           z3="0.06736"
                           zFract="0.00930063"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55728"
                           xFract="0.49116579"
                           y3="5.38925"
                           yFract="0.74411214"
                           z3="1.75982"
                           zFract="0.24298435"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51976"
                           xFract="0.7621321"
                           y3="3.6052"
                           yFract="0.49778226"
                           z3="1.84495"
                           zFract="0.25473854"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46127"
                           xFract="0.75405618"
                           y3="5.42219"
                           yFract="0.74866027"
                           z3="0.00793"
                           zFract="0.00109492"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58648"
                           xFract="0.49519753"
                           y3="3.61233"
                           yFract="0.49876673"
                           z3="3.57949"
                           zFract="0.4942324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.44096"
                           xFract="0.47510509"
                           y3="5.51584"
                           yFract="0.76159085"
                           z3="5.51689"
                           zFract="0.76173583"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47279"
                           xFract="0.75564679"
                           y3="3.65128"
                           yFract="0.50414469"
                           z3="5.36346"
                           zFract="0.74055122"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37617"
                           xFract="0.74230614"
                           y3="5.36479"
                           yFract="0.74073486"
                           z3="3.59608"
                           zFract="0.49652304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;s6;;s2s4s8s10;s10s11;s2s6s8s10s11;s5;s6s8s9s13;s10s11s13s15;s3s4;s3s4s11s17;s5;;s3s7s8s18;s7s8s15s20s21;s20s21s22;s18s21s22s23;s4s11s12s18;s11s12s16s19s25;s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16;s14s20s22s24s29;s5s14s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.383">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01851"
                           xFract="0.00255574"
                           y3="7.16562"
                           yFract="0.9893816"
                           z3="7.23507"
                           zFract="0.9989708"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00337"
                           xFract="0.00046531"
                           y3="1.7705"
                           yFract="0.24445898"
                           z3="1.7503"
                           zFract="0.24166989"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80814"
                           xFract="0.24965606"
                           y3="0.02036"
                           yFract="0.00281117"
                           z3="1.77866"
                           zFract="0.24558565"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.01799"
                           xFract="0.27863076"
                           y3="1.84842"
                           yFract="0.25521766"
                           z3="0.04336"
                           zFract="0.00598686"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2282"
                           xFract="0.99802224"
                           y3="7.19609"
                           yFract="0.9935887"
                           z3="3.57693"
                           zFract="0.49387893"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05655"
                           xFract="0.00780805"
                           y3="1.77609"
                           yFract="0.24523081"
                           z3="5.46803"
                           zFract="0.75498956"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7975"
                           xFract="0.24818696"
                           y3="0.02284"
                           yFract="0.0031536"
                           z3="5.49718"
                           zFract="0.7590144"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71441"
                           xFract="0.23671444"
                           y3="1.79139"
                           yFract="0.24734333"
                           z3="3.62466"
                           zFract="0.50046917"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03062"
                           xFract="0.00422781"
                           y3="3.6272"
                           yFract="0.50081988"
                           z3="7.17412"
                           zFract="0.99055523"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03986"
                           xFract="0.00550361"
                           y3="5.48084"
                           yFract="0.75675828"
                           z3="1.83493"
                           zFract="0.25335505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76626"
                           xFract="0.24387354"
                           y3="3.58291"
                           yFract="0.49470461"
                           z3="1.85963"
                           zFract="0.25676546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7786"
                           xFract="0.24557737"
                           y3="5.37105"
                           yFract="0.7415992"
                           z3="0.0490"
                           zFract="0.0067656"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00218"
                           xFract="0.000301"
                           y3="3.6451"
                           yFract="0.50329139"
                           z3="3.56947"
                           zFract="0.4928489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2321"
                           xFract="0.99856072"
                           y3="5.39449"
                           yFract="0.74483564"
                           z3="5.37489"
                           zFract="0.7421294"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83116"
                           xFract="0.25283451"
                           y3="3.55734"
                           yFract="0.49117407"
                           z3="5.4300"
                           zFract="0.74973863"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81106"
                           xFract="0.25005923"
                           y3="5.4060"
                           yFract="0.74642487"
                           z3="3.60266"
                           zFract="0.49743156"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68463"
                           xFract="0.50874944"
                           y3="0.05342"
                           yFract="0.00737588"
                           z3="0.04289"
                           zFract="0.00592197"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74066"
                           xFract="0.51648569"
                           y3="1.80131"
                           yFract="0.24871302"
                           z3="1.83797"
                           zFract="0.25377479"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29517"
                           xFract="0.73112219"
                           y3="7.22324"
                           yFract="0.99733739"
                           z3="1.78703"
                           zFract="0.24674133"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40615"
                           xFract="0.74644558"
                           y3="1.82538"
                           yFract="0.25203644"
                           z3="7.17439"
                           zFract="0.99059251"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56683"
                           xFract="0.49248439"
                           y3="0.0346"
                           yFract="0.00477734"
                           z3="3.6181"
                           zFract="0.49956341"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56367"
                           xFract="0.49204808"
                           y3="1.87166"
                           yFract="0.25842648"
                           z3="5.47595"
                           zFract="0.7560831"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48282"
                           xFract="0.75703166"
                           y3="0.02395"
                           yFract="0.00330686"
                           z3="5.52586"
                           zFract="0.76297434"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44737"
                           xFract="0.75213696"
                           y3="1.85761"
                           yFract="0.25648655"
                           z3="3.59602"
                           zFract="0.49651475"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6657"
                           xFract="0.50613571"
                           y3="3.70979"
                           yFract="0.51222336"
                           z3="0.06857"
                           zFract="0.00946769"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55376"
                           xFract="0.49067977"
                           y3="5.39586"
                           yFract="0.7450248"
                           z3="1.75596"
                           zFract="0.24245139"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52596"
                           xFract="0.76298815"
                           y3="3.6062"
                           yFract="0.49792034"
                           z3="1.84692"
                           zFract="0.25501055"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46064"
                           xFract="0.7539692"
                           y3="5.42484"
                           yFract="0.74902617"
                           z3="0.00442"
                           zFract="0.00061028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58364"
                           xFract="0.4948054"
                           y3="3.61257"
                           yFract="0.49879987"
                           z3="3.57437"
                           zFract="0.49352546"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.43435"
                           xFract="0.47419242"
                           y3="5.51899"
                           yFract="0.76202578"
                           z3="5.51171"
                           zFract="0.76102061"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47023"
                           xFract="0.75529332"
                           y3="3.65653"
                           yFract="0.50486957"
                           z3="5.35111"
                           zFract="0.73884602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37725"
                           xFract="0.74245525"
                           y3="5.36563"
                           yFract="0.74085084"
                           z3="3.5977"
                           zFract="0.49674671"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;s6;;s2s4s8s10;s10s11;s2s6s8s10s11;s5;s6s8s9s13;s10s11s13s15;s3s4;s3s4s11s17;s5;;s3s7s8s18;s7s8s15s20s21;s20s22;s18s21s22s23;s4s11s12s18;s11s12s16s19s25;s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16;s14s20s22s24s29;s5s14s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.384">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01404"
                           xFract="0.00193855"
                           y3="7.15864"
                           yFract="0.98841785"
                           z3="7.23873"
                           zFract="0.99947615"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00403"
                           xFract="0.00055644"
                           y3="1.76306"
                           yFract="0.24343171"
                           z3="1.75256"
                           zFract="0.24198194"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80813"
                           xFract="0.24965468"
                           y3="0.02154"
                           yFract="0.0029741"
                           z3="1.78229"
                           zFract="0.24608686"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.0303"
                           xFract="0.28033045"
                           y3="1.85424"
                           yFract="0.25602124"
                           z3="0.03694"
                           zFract="0.00510043"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22471"
                           xFract="0.99754036"
                           y3="7.19646"
                           yFract="0.99363979"
                           z3="3.57541"
                           zFract="0.49366906"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05662"
                           xFract="0.00781772"
                           y3="1.77207"
                           yFract="0.24467575"
                           z3="5.47411"
                           zFract="0.75582905"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80021"
                           xFract="0.24856114"
                           y3="0.01571"
                           yFract="0.00216913"
                           z3="5.49406"
                           zFract="0.75858361"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71791"
                           xFract="0.2371977"
                           y3="1.79051"
                           yFract="0.24722182"
                           z3="3.62688"
                           zFract="0.5007757"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03417"
                           xFract="0.00471797"
                           y3="3.61945"
                           yFract="0.49974981"
                           z3="7.1763"
                           zFract="0.99085623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04353"
                           xFract="0.00601034"
                           y3="5.4841"
                           yFract="0.7572084"
                           z3="1.8331"
                           zFract="0.25310237"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77033"
                           xFract="0.2444355"
                           y3="3.58382"
                           yFract="0.49483026"
                           z3="1.85118"
                           zFract="0.25559874"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78111"
                           xFract="0.24592393"
                           y3="5.36736"
                           yFract="0.74108971"
                           z3="0.0561"
                           zFract="0.00774592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00444"
                           xFract="0.00061305"
                           y3="3.64918"
                           yFract="0.50385473"
                           z3="3.57317"
                           zFract="0.49335977"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22753"
                           xFract="0.99792973"
                           y3="5.3955"
                           yFract="0.74497509"
                           z3="5.36844"
                           zFract="0.74123883"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83307"
                           xFract="0.25309823"
                           y3="3.56324"
                           yFract="0.4919887"
                           z3="5.43236"
                           zFract="0.75006448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81185"
                           xFract="0.25016831"
                           y3="5.39956"
                           yFract="0.74553567"
                           z3="3.5981"
                           zFract="0.49680194"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68688"
                           xFract="0.5090601"
                           y3="0.05539"
                           yFract="0.00764789"
                           z3="0.04392"
                           zFract="0.00606418"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74819"
                           xFract="0.51752538"
                           y3="1.79779"
                           yFract="0.248227"
                           z3="1.84335"
                           zFract="0.25451762"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29509"
                           xFract="0.73111114"
                           y3="7.21785"
                           yFract="0.99659318"
                           z3="1.78624"
                           zFract="0.24663225"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39971"
                           xFract="0.74555638"
                           y3="1.82462"
                           yFract="0.25193151"
                           z3="7.16872"
                           zFract="0.98980963"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55928"
                           xFract="0.49144193"
                           y3="0.03681"
                           yFract="0.00508248"
                           z3="3.61945"
                           zFract="0.49974981"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5567"
                           xFract="0.4910857"
                           y3="1.8835"
                           yFract="0.26006127"
                           z3="5.4757"
                           zFract="0.75604858"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47858"
                           xFract="0.75644623"
                           y3="0.01868"
                           yFract="0.00257921"
                           z3="5.54344"
                           zFract="0.76540167"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44764"
                           xFract="0.75217424"
                           y3="1.85987"
                           yFract="0.2567986"
                           z3="3.60206"
                           zFract="0.49734871"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66374"
                           xFract="0.50586508"
                           y3="3.70787"
                           yFract="0.51195826"
                           z3="0.0692"
                           zFract="0.00955468"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55063"
                           xFract="0.4902476"
                           y3="5.40293"
                           yFract="0.74600098"
                           z3="1.7528"
                           zFract="0.24201508"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53176"
                           xFract="0.76378898"
                           y3="3.60746"
                           yFract="0.49809431"
                           z3="1.84814"
                           zFract="0.255179"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45991"
                           xFract="0.7538684"
                           y3="5.42736"
                           yFract="0.74937411"
                           z3="0.00082"
                           zFract="0.00011322"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58091"
                           xFract="0.49442846"
                           y3="3.61279"
                           yFract="0.49883024"
                           z3="3.56962"
                           zFract="0.49286961"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.42918"
                           xFract="0.47347858"
                           y3="5.52154"
                           yFract="0.76237787"
                           z3="5.50594"
                           zFract="0.76022392"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46703"
                           xFract="0.75485149"
                           y3="3.66152"
                           yFract="0.50555856"
                           z3="5.33927"
                           zFract="0.73721123"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37814"
                           xFract="0.74257814"
                           y3="5.36742"
                           yFract="0.74109799"
                           z3="3.59946"
                           zFract="0.49698972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;s6;;s2s4s8s10;s10s11;s2s6s8s10s11;s5;s6s8s9s13;s10s11s13s15;s3s4;s3s4s11s17;s5;;s3s7s8s18;s7s8s15s20s21;s20s22;s18s21s22s23;s4s11s12s18;s11s12s16s19s25;s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s15s16;s14s20s22s24s29;s5s14s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.385">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00957"
                           xFract="0.00132136"
                           y3="7.15222"
                           yFract="0.98753142"
                           z3="0.00012"
                           zFract="0.00001657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0045"
                           xFract="0.00062133"
                           y3="1.75553"
                           yFract="0.24239202"
                           z3="1.75468"
                           zFract="0.24227465"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80838"
                           xFract="0.2496892"
                           y3="0.0228"
                           yFract="0.00314807"
                           z3="1.78605"
                           zFract="0.24660602"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.04107"
                           xFract="0.2818175"
                           y3="1.86002"
                           yFract="0.25681931"
                           z3="0.03086"
                           zFract="0.00426095"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22089"
                           xFract="0.99701292"
                           y3="7.19719"
                           yFract="0.99374058"
                           z3="3.57431"
                           zFract="0.49351718"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0563"
                           xFract="0.00777353"
                           y3="1.76819"
                           yFract="0.24414003"
                           z3="5.48016"
                           zFract="0.75666439"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8027"
                           xFract="0.24890494"
                           y3="0.00863"
                           yFract="0.00119157"
                           z3="5.49065"
                           zFract="0.75811278"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72196"
                           xFract="0.23775689"
                           y3="1.78955"
                           yFract="0.24708927"
                           z3="3.62895"
                           zFract="0.50106151"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03746"
                           xFract="0.00517223"
                           y3="3.61136"
                           yFract="0.4986328"
                           z3="7.17896"
                           zFract="0.9912235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04668"
                           xFract="0.00644527"
                           y3="5.48696"
                           yFract="0.75760329"
                           z3="1.83102"
                           zFract="0.25281518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77462"
                           xFract="0.24502784"
                           y3="3.58461"
                           yFract="0.49493933"
                           z3="1.84221"
                           zFract="0.25436022"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78349"
                           xFract="0.24625255"
                           y3="5.36399"
                           yFract="0.7406244"
                           z3="0.06292"
                           zFract="0.00868758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00692"
                           xFract="0.00095547"
                           y3="3.65293"
                           yFract="0.50437251"
                           z3="3.57738"
                           zFract="0.49394106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22324"
                           xFract="0.99733739"
                           y3="5.39687"
                           yFract="0.74516425"
                           z3="5.36218"
                           zFract="0.74037449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8347"
                           xFract="0.25332329"
                           y3="3.56985"
                           yFract="0.49290137"
                           z3="5.43464"
                           zFract="0.75037929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81275"
                           xFract="0.25029258"
                           y3="5.39346"
                           yFract="0.74469342"
                           z3="3.59371"
                           zFract="0.4961958"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68842"
                           xFract="0.50927273"
                           y3="0.05668"
                           yFract="0.007826"
                           z3="0.04436"
                           zFract="0.00612494"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75485"
                           xFract="0.51844495"
                           y3="1.79487"
                           yFract="0.24782382"
                           z3="1.84878"
                           zFract="0.25526736"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29649"
                           xFract="0.73130445"
                           y3="7.21214"
                           yFract="0.99580478"
                           z3="1.78604"
                           zFract="0.24660464"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39377"
                           xFract="0.74473623"
                           y3="1.8244"
                           yFract="0.25190113"
                           z3="7.16344"
                           zFract="0.9890806"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55202"
                           xFract="0.49043952"
                           y3="0.03881"
                           yFract="0.00535863"
                           z3="3.62125"
                           zFract="0.49999834"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55071"
                           xFract="0.49025864"
                           y3="1.89498"
                           yFract="0.26164635"
                           z3="5.47445"
                           zFract="0.75587599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47379"
                           xFract="0.75578486"
                           y3="0.01305"
                           yFract="0.00180186"
                           z3="5.55987"
                           zFract="0.76767022"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4481"
                           xFract="0.75223776"
                           y3="1.86143"
                           yFract="0.25701399"
                           z3="3.60879"
                           zFract="0.49827795"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66197"
                           xFract="0.50562069"
                           y3="3.70538"
                           yFract="0.51161446"
                           z3="0.06927"
                           zFract="0.00956435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54795"
                           xFract="0.48987756"
                           y3="5.41042"
                           yFract="0.74703515"
                           z3="1.75035"
                           zFract="0.2416768"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53716"
                           xFract="0.76453457"
                           y3="3.60898"
                           yFract="0.49830418"
                           z3="1.8486"
                           zFract="0.25524251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45908"
                           xFract="0.7537538"
                           y3="5.42963"
                           yFract="0.74968754"
                           z3="7.23967"
                           zFract="0.99960594"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57831"
                           xFract="0.49406947"
                           y3="3.61301"
                           yFract="0.49886062"
                           z3="3.56522"
                           zFract="0.49226209"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4255"
                           xFract="0.47297047"
                           y3="5.52347"
                           yFract="0.76264435"
                           z3="5.49963"
                           zFract="0.75935268"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46319"
                           xFract="0.75432128"
                           y3="3.66625"
                           yFract="0.50621165"
                           z3="5.32803"
                           zFract="0.73565928"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3788"
                           xFract="0.74266927"
                           y3="5.37018"
                           yFract="0.74147908"
                           z3="3.60132"
                           zFract="0.49724654"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;s6;s1;s2s4s8s10;s1s10s11;s2s6s8s10s11;s5;s6s8s9s13;s10s11s13s15;s3s4;s3s4s11s17;s5;;s3s7s8s18;s7s8s15s20s21;s20;s18s21s22s23;s4s11s12s18;s11s12s16s19s25;s18s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s15s16s28;s14s20s22s24s28s29;s5s14s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.386">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00518"
                           xFract="0.00071522"
                           y3="7.14637"
                           yFract="0.98672369"
                           z3="0.00426"
                           zFract="0.00058819"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00479"
                           xFract="0.00066137"
                           y3="1.74793"
                           yFract="0.24134266"
                           z3="1.75666"
                           zFract="0.24254804"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8089"
                           xFract="0.24976099"
                           y3="0.02418"
                           yFract="0.00333862"
                           z3="1.78989"
                           zFract="0.24713622"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.05023"
                           xFract="0.28308225"
                           y3="1.86569"
                           yFract="0.25760218"
                           z3="0.02518"
                           zFract="0.00347669"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21675"
                           xFract="0.9964413"
                           y3="7.19831"
                           yFract="0.99389522"
                           z3="3.57366"
                           zFract="0.49342743"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05564"
                           xFract="0.0076824"
                           y3="1.76443"
                           yFract="0.24362087"
                           z3="5.48617"
                           zFract="0.75749421"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80488"
                           xFract="0.24920594"
                           y3="0.00164"
                           yFract="0.00022644"
                           z3="5.48698"
                           zFract="0.75760605"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7265"
                           xFract="0.23838375"
                           y3="1.78857"
                           yFract="0.24695396"
                           z3="3.63089"
                           zFract="0.50132937"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04045"
                           xFract="0.00558507"
                           y3="3.60296"
                           yFract="0.49747298"
                           z3="7.18209"
                           zFract="0.99165567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04928"
                           xFract="0.00680426"
                           y3="5.48939"
                           yFract="0.75793881"
                           z3="1.82871"
                           zFract="0.25249623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77908"
                           xFract="0.24564365"
                           y3="3.58522"
                           yFract="0.49502356"
                           z3="1.83278"
                           zFract="0.25305819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7857"
                           xFract="0.24655769"
                           y3="5.36098"
                           yFract="0.7402088"
                           z3="0.06937"
                           zFract="0.00957815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00966"
                           xFract="0.00133379"
                           y3="3.65629"
                           yFract="0.50483644"
                           z3="3.58206"
                           zFract="0.49458725"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21928"
                           xFract="0.99679062"
                           y3="5.3986"
                           yFract="0.74540312"
                           z3="5.35616"
                           zFract="0.73954329"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83599"
                           xFract="0.2535014"
                           y3="3.57719"
                           yFract="0.49391483"
                           z3="5.43681"
                           zFract="0.75067891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81373"
                           xFract="0.25042789"
                           y3="5.38771"
                           yFract="0.7438995"
                           z3="3.58947"
                           zFract="0.49561037"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68916"
                           xFract="0.50937491"
                           y3="0.0573"
                           yFract="0.00791161"
                           z3="0.04421"
                           zFract="0.00610423"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76064"
                           xFract="0.5192444"
                           y3="1.79256"
                           yFract="0.24750488"
                           z3="1.85426"
                           zFract="0.256024"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29939"
                           xFract="0.73170486"
                           y3="7.20611"
                           yFract="0.99497219"
                           z3="1.78646"
                           zFract="0.24666263"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38834"
                           xFract="0.74398649"
                           y3="1.8248"
                           yFract="0.25195636"
                           z3="7.1586"
                           zFract="0.98841233"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54509"
                           xFract="0.48948267"
                           y3="0.0406"
                           yFract="0.00560578"
                           z3="3.62351"
                           zFract="0.50031039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54579"
                           xFract="0.48957932"
                           y3="1.90605"
                           yFract="0.26317483"
                           z3="5.47211"
                           zFract="0.7555529"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46846"
                           xFract="0.75504893"
                           y3="0.00709"
                           yFract="0.00097894"
                           z3="5.57504"
                           zFract="0.76976479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44877"
                           xFract="0.75233026"
                           y3="1.86227"
                           yFract="0.25712997"
                           z3="3.6162"
                           zFract="0.49930107"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66045"
                           xFract="0.50541082"
                           y3="3.7024"
                           yFract="0.511203"
                           z3="0.06882"
                           zFract="0.00950221"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54577"
                           xFract="0.48957656"
                           y3="5.41831"
                           yFract="0.74812455"
                           z3="1.74863"
                           zFract="0.24143931"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54216"
                           xFract="0.76522494"
                           y3="3.61075"
                           yFract="0.49854857"
                           z3="1.84829"
                           zFract="0.25519971"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45812"
                           xFract="0.75362125"
                           y3="5.43154"
                           yFract="0.74995126"
                           z3="7.23595"
                           zFract="0.99909231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57586"
                           xFract="0.49373119"
                           y3="3.61324"
                           yFract="0.49889238"
                           z3="3.56114"
                           zFract="0.49169875"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.42336"
                           xFract="0.472675"
                           y3="5.52473"
                           yFract="0.76281832"
                           z3="5.49279"
                           zFract="0.75840826"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4587"
                           xFract="0.75370133"
                           y3="3.67068"
                           yFract="0.50682331"
                           z3="5.3175"
                           zFract="0.73420537"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37921"
                           xFract="0.74272588"
                           y3="5.37397"
                           yFract="0.74200237"
                           z3="3.60323"
                           zFract="0.49751026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s6;s2s3s6s7;s6;s1;s2s4s8s10;s1s10s11;s2s6s8s10s11;s5;s6s8s9s13;s10s11s13s15;s3s4;s3s4s11s17;s5;;s3s7s8s18;s7s8s15s20s21;s20;s18s21s22;s4s11s12s18;s11s12s16s19s25;s18s24s25;s14;s8s11s15s16s18s22s24s26s27;s15s16s28;s14s20s22s24s28s29;s5s14s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.387">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00094"
                           xFract="0.00012979"
                           y3="7.14112"
                           yFract="0.9859988"
                           z3="0.00861"
                           zFract="0.00118881"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00489"
                           xFract="0.00067518"
                           y3="1.74031"
                           yFract="0.24029054"
                           z3="1.75849"
                           zFract="0.24280071"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80969"
                           xFract="0.24987007"
                           y3="0.0257"
                           yFract="0.00354849"
                           z3="1.79379"
                           zFract="0.24767471"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.05771"
                           xFract="0.28411504"
                           y3="1.87117"
                           yFract="0.25835883"
                           z3="0.01998"
                           zFract="0.00275871"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21229"
                           xFract="0.99582549"
                           y3="7.19981"
                           yFract="0.99410233"
                           z3="3.5735"
                           zFract="0.49340534"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05465"
                           xFract="0.00754571"
                           y3="1.76079"
                           yFract="0.24311828"
                           z3="5.49215"
                           zFract="0.75831989"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8067"
                           xFract="0.24945723"
                           y3="7.23731"
                           yFract="0.99928009"
                           z3="5.4831"
                           zFract="0.75707033"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7315"
                           xFract="0.23907411"
                           y3="1.78759"
                           yFract="0.24681865"
                           z3="3.63268"
                           zFract="0.50157652"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04311"
                           xFract="0.00595234"
                           y3="3.59427"
                           yFract="0.49627312"
                           z3="7.18565"
                           zFract="0.99214721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0513"
                           xFract="0.00708317"
                           y3="5.49133"
                           yFract="0.75820667"
                           z3="1.82621"
                           zFract="0.25215105"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78368"
                           xFract="0.24627878"
                           y3="3.58558"
                           yFract="0.49507326"
                           z3="1.82295"
                           zFract="0.25170093"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78775"
                           xFract="0.24684074"
                           y3="5.35838"
                           yFract="0.73984981"
                           z3="0.07537"
                           zFract="0.01040659"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0127"
                           xFract="0.00175353"
                           y3="3.65921"
                           yFract="0.50523961"
                           z3="3.58715"
                           zFract="0.49529004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21566"
                           xFract="0.9962908"
                           y3="5.4007"
                           yFract="0.74569308"
                           z3="5.35043"
                           zFract="0.73875213"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83687"
                           xFract="0.25362291"
                           y3="3.58531"
                           yFract="0.49503598"
                           z3="5.43885"
                           zFract="0.75096058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81479"
                           xFract="0.25057425"
                           y3="5.38235"
                           yFract="0.74315943"
                           z3="3.58539"
                           zFract="0.49504703"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68906"
                           xFract="0.5093611"
                           y3="0.05724"
                           yFract="0.00790332"
                           z3="0.0435"
                           zFract="0.00600619"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76557"
                           xFract="0.5199251"
                           y3="1.79086"
                           yFract="0.24727015"
                           z3="1.85975"
                           zFract="0.25678203"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3038"
                           xFract="0.73231376"
                           y3="7.19978"
                           yFract="0.99409819"
                           z3="1.78751"
                           zFract="0.2468076"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38343"
                           xFract="0.74330855"
                           y3="1.82586"
                           yFract="0.25210272"
                           z3="7.15423"
                           zFract="0.98780895"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53853"
                           xFract="0.48857691"
                           y3="0.04216"
                           yFract="0.00582118"
                           z3="3.62621"
                           zFract="0.50068319"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54201"
                           xFract="0.48905741"
                           y3="1.91666"
                           yFract="0.26463979"
                           z3="5.46861"
                           zFract="0.75506964"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46258"
                           xFract="0.75423706"
                           y3="0.0008"
                           yFract="0.00011046"
                           z3="5.58886"
                           zFract="0.77167297"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44966"
                           xFract="0.75245315"
                           y3="1.86237"
                           yFract="0.25714378"
                           z3="3.6243"
                           zFract="0.50041947"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65927"
                           xFract="0.50524789"
                           y3="3.69898"
                           yFract="0.51073079"
                           z3="0.06785"
                           zFract="0.00936828"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54413"
                           xFract="0.48935012"
                           y3="5.42656"
                           yFract="0.74926365"
                           z3="1.74765"
                           zFract="0.241304"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54675"
                           xFract="0.7658587"
                           y3="3.61278"
                           yFract="0.49882886"
                           z3="1.84722"
                           zFract="0.25505197"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45703"
                           xFract="0.75347075"
                           y3="5.43298"
                           yFract="0.75015009"
                           z3="7.2322"
                           zFract="0.99857453"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57358"
                           xFract="0.49341638"
                           y3="3.61349"
                           yFract="0.49892689"
                           z3="3.55735"
                           zFract="0.49117545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4228"
                           xFract="0.47259767"
                           y3="5.52526"
                           yFract="0.7628915"
                           z3="5.48546"
                           zFract="0.75739618"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45357"
                           xFract="0.75299302"
                           y3="3.67483"
                           yFract="0.50739632"
                           z3="5.30772"
                           zFract="0.73285501"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37933"
                           xFract="0.74274245"
                           y3="5.37883"
                           yFract="0.74267341"
                           z3="3.60514"
                           zFract="0.49777398"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2s3s6;s6;s1;s2s4s8s10;s1s10s11;s2s6s8s10s11;s5;s6s8s9s13;s7s10s11s13s15;s3s4;s3s4s11s17;s5;;s3s8s18;s8s15s20s21;s20;s18s21s22;s4s11s12s18;s11s12s16s19s25;s18s24s25;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s28;s14s20s22s24s28s29;s5s14s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.388">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23942"
                           xFract="0.99957142"
                           y3="7.13648"
                           yFract="0.98535814"
                           z3="0.01315"
                           zFract="0.00181567"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00478"
                           xFract="0.00065999"
                           y3="1.7327"
                           yFract="0.2392398"
                           z3="1.7602"
                           zFract="0.24303682"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81076"
                           xFract="0.25001781"
                           y3="0.02739"
                           yFract="0.00378183"
                           z3="1.79773"
                           zFract="0.24821871"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.06343"
                           xFract="0.28490482"
                           y3="1.87639"
                           yFract="0.25907957"
                           z3="0.0153"
                           zFract="0.00211252"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20752"
                           xFract="0.99516688"
                           y3="7.20171"
                           yFract="0.99436467"
                           z3="3.57385"
                           zFract="0.49345366"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05335"
                           xFract="0.00736622"
                           y3="1.75723"
                           yFract="0.24262674"
                           z3="5.49806"
                           zFract="0.7591359"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80808"
                           xFract="0.24964777"
                           y3="7.23063"
                           yFract="0.99835775"
                           z3="5.47903"
                           zFract="0.75650837"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7369"
                           xFract="0.23981971"
                           y3="1.78667"
                           yFract="0.24669162"
                           z3="3.63435"
                           zFract="0.5018071"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0454"
                           xFract="0.00626853"
                           y3="3.58531"
                           yFract="0.49503598"
                           z3="7.18962"
                           zFract="0.99269536"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05274"
                           xFract="0.00728199"
                           y3="5.49274"
                           yFract="0.75840135"
                           z3="1.82354"
                           zFract="0.25178239"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78839"
                           xFract="0.24692911"
                           y3="3.58566"
                           yFract="0.49508431"
                           z3="1.81277"
                           zFract="0.25029534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78961"
                           xFract="0.24709756"
                           y3="5.35623"
                           yFract="0.73955295"
                           z3="0.08086"
                           zFract="0.01116462"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01605"
                           xFract="0.00221608"
                           y3="3.66163"
                           yFract="0.50557375"
                           z3="3.5926"
                           zFract="0.49604254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21242"
                           xFract="0.99584344"
                           y3="5.40318"
                           yFract="0.7460355"
                           z3="5.34505"
                           zFract="0.73800929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8373"
                           xFract="0.25368228"
                           y3="3.59422"
                           yFract="0.49626622"
                           z3="5.44077"
                           zFract="0.75122568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8159"
                           xFract="0.25072751"
                           y3="5.3774"
                           yFract="0.74247597"
                           z3="3.58145"
                           zFract="0.49450302"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68804"
                           xFract="0.50922027"
                           y3="0.0565"
                           yFract="0.00780115"
                           z3="0.04224"
                           zFract="0.00583222"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76965"
                           xFract="0.52048844"
                           y3="1.78975"
                           yFract="0.24711689"
                           z3="1.86524"
                           zFract="0.25754005"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3097"
                           xFract="0.7331284"
                           y3="7.19318"
                           yFract="0.99318691"
                           z3="1.78921"
                           zFract="0.24704233"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37906"
                           xFract="0.74270517"
                           y3="1.82764"
                           yFract="0.25234849"
                           z3="7.15036"
                           zFract="0.9872746"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53242"
                           xFract="0.48773328"
                           y3="0.0435"
                           yFract="0.00600619"
                           z3="3.62938"
                           zFract="0.50112088"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53941"
                           xFract="0.48869842"
                           y3="1.92678"
                           yFract="0.26603709"
                           z3="5.46387"
                           zFract="0.75441517"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45614"
                           xFract="0.75334787"
                           y3="7.23675"
                           yFract="0.99920276"
                           z3="5.6012"
                           zFract="0.7733768"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4508"
                           xFract="0.75261055"
                           y3="1.8617"
                           yFract="0.25705127"
                           z3="3.6331"
                           zFract="0.50163451"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65851"
                           xFract="0.50514296"
                           y3="3.69522"
                           yFract="0.51021163"
                           z3="0.0664"
                           zFract="0.00916807"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54309"
                           xFract="0.48920653"
                           y3="5.43514"
                           yFract="0.75044832"
                           z3="1.74744"
                           zFract="0.241275"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55094"
                           xFract="0.76643723"
                           y3="3.61505"
                           yFract="0.49914229"
                           z3="1.8454"
                           zFract="0.25480067"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45577"
                           xFract="0.75329678"
                           y3="5.43384"
                           yFract="0.75026883"
                           z3="7.22846"
                           zFract="0.99805814"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57149"
                           xFract="0.49312781"
                           y3="3.6138"
                           yFract="0.4989697"
                           z3="3.55381"
                           zFract="0.49068667"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.42388"
                           xFract="0.47274679"
                           y3="5.52504"
                           yFract="0.76286112"
                           z3="5.47765"
                           zFract="0.75631783"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44778"
                           xFract="0.75219357"
                           y3="3.67869"
                           yFract="0.50792928"
                           z3="5.29878"
                           zFract="0.73162063"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37913"
                           xFract="0.74271483"
                           y3="5.38477"
                           yFract="0.74349357"
                           z3="3.60701"
                           zFract="0.49803218"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2s3s6;s6;;s2s4s8s10;s10s11;s2s8s10s11;s5;s6s8s9s13;s7s10s11s13s15;s3s4;s3s4s11s17;s1s5;;s3s8s18;s8s15s20s21;s5s14;s18s21s22;s4s11s12s18;s11s12s16s19s25;s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28;s14s20s22s24s28s29;s5s14s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.389">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23564"
                           xFract="0.9990495"
                           y3="7.1325"
                           yFract="0.98480861"
                           z3="0.01786"
                           zFract="0.00246599"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00445"
                           xFract="0.00061443"
                           y3="1.72512"
                           yFract="0.2381932"
                           z3="1.76178"
                           zFract="0.24325498"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81211"
                           xFract="0.25020421"
                           y3="0.02927"
                           yFract="0.00404141"
                           z3="1.80167"
                           zFract="0.24876272"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.06733"
                           xFract="0.28544331"
                           y3="1.88126"
                           yFract="0.25975199"
                           z3="0.01117"
                           zFract="0.00154228"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20245"
                           xFract="0.99446685"
                           y3="7.20402"
                           yFract="0.99468362"
                           z3="3.57476"
                           zFract="0.49357931"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05178"
                           xFract="0.00714944"
                           y3="1.75373"
                           yFract="0.24214348"
                           z3="5.50392"
                           zFract="0.75994501"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80896"
                           xFract="0.24976928"
                           y3="7.22413"
                           yFract="0.99746028"
                           z3="5.4748"
                           zFract="0.75592432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74266"
                           xFract="0.24061501"
                           y3="1.78586"
                           yFract="0.24657978"
                           z3="3.6359"
                           zFract="0.50202112"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0473"
                           xFract="0.00653087"
                           y3="3.57609"
                           yFract="0.49376295"
                           z3="7.19399"
                           zFract="0.99329875"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05358"
                           xFract="0.00739797"
                           y3="5.49358"
                           yFract="0.75851733"
                           z3="1.82074"
                           zFract="0.25139578"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79319"
                           xFract="0.24759186"
                           y3="3.58539"
                           yFract="0.49504703"
                           z3="1.8023"
                           zFract="0.24884971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7913"
                           xFract="0.2473309"
                           y3="5.35458"
                           yFract="0.73932513"
                           z3="0.08574"
                           zFract="0.01183841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01974"
                           xFract="0.00272557"
                           y3="3.66352"
                           yFract="0.50583471"
                           z3="3.59838"
                           zFract="0.4968406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20957"
                           xFract="0.99544993"
                           y3="5.40603"
                           yFract="0.74642901"
                           z3="5.34007"
                           zFract="0.73732169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8372"
                           xFract="0.25366847"
                           y3="3.60395"
                           yFract="0.49760967"
                           z3="5.44254"
                           zFract="0.75147007"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81703"
                           xFract="0.25088353"
                           y3="5.37288"
                           yFract="0.74185187"
                           z3="3.57763"
                           zFract="0.49397558"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68606"
                           xFract="0.50894688"
                           y3="0.05509"
                           yFract="0.00760646"
                           z3="0.04045"
                           zFract="0.00558507"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7729"
                           xFract="0.52093718"
                           y3="1.78921"
                           yFract="0.24704233"
                           z3="1.87072"
                           zFract="0.25829669"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31707"
                           xFract="0.734146"
                           y3="7.18633"
                           yFract="0.9922411"
                           z3="1.79156"
                           zFract="0.2473668"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37522"
                           xFract="0.74217497"
                           y3="1.83017"
                           yFract="0.25269782"
                           z3="7.14701"
                           zFract="0.98681206"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52679"
                           xFract="0.48695593"
                           y3="0.0446"
                           yFract="0.00615807"
                           z3="3.6330"
                           zFract="0.50162071"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53804"
                           xFract="0.48850925"
                           y3="1.93636"
                           yFract="0.26735983"
                           z3="5.45783"
                           zFract="0.75358121"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44915"
                           xFract="0.75238273"
                           y3="7.2299"
                           yFract="0.99825696"
                           z3="5.61197"
                           zFract="0.77486385"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4522"
                           xFract="0.75280386"
                           y3="1.86024"
                           yFract="0.25684968"
                           z3="3.64259"
                           zFract="0.50294483"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65822"
                           xFract="0.50510292"
                           y3="3.69119"
                           yFract="0.5096552"
                           z3="0.06447"
                           zFract="0.00890159"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5427"
                           xFract="0.48915268"
                           y3="5.44402"
                           yFract="0.75167442"
                           z3="1.74799"
                           zFract="0.24135094"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55473"
                           xFract="0.76696052"
                           y3="3.61757"
                           yFract="0.49949023"
                           z3="1.84286"
                           zFract="0.25444997"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45434"
                           xFract="0.75309933"
                           y3="5.4340"
                           yFract="0.75029092"
                           z3="7.22476"
                           zFract="0.99754726"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5696"
                           xFract="0.49286685"
                           y3="3.61419"
                           yFract="0.49902354"
                           z3="3.55047"
                           zFract="0.49022551"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.42666"
                           xFract="0.47313064"
                           y3="5.5240"
                           yFract="0.76271753"
                           z3="5.46938"
                           zFract="0.75517596"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44132"
                           xFract="0.75130162"
                           y3="3.68225"
                           yFract="0.50842082"
                           z3="5.29072"
                           zFract="0.73050776"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37859"
                           xFract="0.74264027"
                           y3="5.39184"
                           yFract="0.74446975"
                           z3="3.60879"
                           zFract="0.49827795"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2s3s6;s6;;s2s4s8s10;s10s11;s2s8s10s11;s5;s6s8s9s13;s7s10s11s13s15;s3s4;s3s4s11s17;s1s5;;s3s8s18;s8s15s20s21;s5s14;s18s21s22;s4s11s12s18;s11s12s16s19s25;s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28;s14s20s22s24s28s29;s5s14s19s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.390">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23216"
                           xFract="0.99856901"
                           y3="7.12919"
                           yFract="0.98435159"
                           z3="0.02269"
                           zFract="0.00313289"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00389"
                           xFract="0.00053711"
                           y3="1.71761"
                           yFract="0.23715627"
                           z3="1.76326"
                           zFract="0.24345932"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81375"
                           xFract="0.25043065"
                           y3="0.03138"
                           yFract="0.00433274"
                           z3="1.80561"
                           zFract="0.24930673"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.06936"
                           xFract="0.2857236"
                           y3="1.88571"
                           yFract="0.26036641"
                           z3="0.0076"
                           zFract="0.00104936"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1971"
                           xFract="0.99372815"
                           y3="7.20676"
                           yFract="0.99506194"
                           z3="3.57625"
                           zFract="0.49378504"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04995"
                           xFract="0.00689677"
                           y3="1.75027"
                           yFract="0.24166575"
                           z3="5.5097"
                           zFract="0.76074308"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80929"
                           xFract="0.24981484"
                           y3="7.21785"
                           yFract="0.99659318"
                           z3="5.47046"
                           zFract="0.75532508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74873"
                           xFract="0.24145312"
                           y3="1.78518"
                           yFract="0.24648589"
                           z3="3.63733"
                           zFract="0.50221856"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04878"
                           xFract="0.00673522"
                           y3="3.56663"
                           yFract="0.49245677"
                           z3="7.19874"
                           zFract="0.99395459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05379"
                           xFract="0.00742697"
                           y3="5.49378"
                           yFract="0.75854495"
                           z3="1.81786"
                           zFract="0.25099813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79805"
                           xFract="0.2482629"
                           y3="3.58475"
                           yFract="0.49495866"
                           z3="1.7916"
                           zFract="0.24737232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7928"
                           xFract="0.24753801"
                           y3="5.35347"
                           yFract="0.73917187"
                           z3="0.08995"
                           zFract="0.0124197"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02377"
                           xFract="0.00328201"
                           y3="3.66481"
                           yFract="0.50601282"
                           z3="3.60443"
                           zFract="0.49767595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20712"
                           xFract="0.99511165"
                           y3="5.40927"
                           yFract="0.74687637"
                           z3="5.33555"
                           zFract="0.73669759"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83653"
                           xFract="0.25357596"
                           y3="3.61453"
                           yFract="0.49907049"
                           z3="5.44416"
                           zFract="0.75169375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81817"
                           xFract="0.25104094"
                           y3="5.36883"
                           yFract="0.74129268"
                           z3="3.57392"
                           zFract="0.49346333"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68307"
                           xFract="0.50853404"
                           y3="0.05302"
                           yFract="0.00732065"
                           z3="0.03818"
                           zFract="0.00527164"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77535"
                           xFract="0.52127546"
                           y3="1.78922"
                           yFract="0.24704371"
                           z3="1.87616"
                           zFract="0.25904781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3259"
                           xFract="0.73536518"
                           y3="7.17929"
                           yFract="0.99126907"
                           z3="1.79455"
                           zFract="0.24777964"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37191"
                           xFract="0.74171794"
                           y3="1.83346"
                           yFract="0.25315208"
                           z3="7.14423"
                           zFract="0.98642821"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52172"
                           xFract="0.4862559"
                           y3="0.04547"
                           yFract="0.0062782"
                           z3="3.63709"
                           zFract="0.50218543"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53793"
                           xFract="0.48849407"
                           y3="1.94539"
                           yFract="0.26860663"
                           z3="5.45047"
                           zFract="0.75256499"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4416"
                           xFract="0.75134028"
                           y3="7.22281"
                           yFract="0.99727802"
                           z3="5.62109"
                           zFract="0.77612308"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45385"
                           xFract="0.75303168"
                           y3="1.85797"
                           yFract="0.25653626"
                           z3="3.65276"
                           zFract="0.50434904"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65848"
                           xFract="0.50513882"
                           y3="3.68696"
                           yFract="0.50907115"
                           z3="0.0621"
                           zFract="0.00857436"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54299"
                           xFract="0.48919272"
                           y3="5.45317"
                           yFract="0.75293779"
                           z3="1.74931"
                           zFract="0.2415332"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55813"
                           xFract="0.76742997"
                           y3="3.62033"
                           yFract="0.49987132"
                           z3="1.83963"
                           zFract="0.25400399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4527"
                           xFract="0.75287289"
                           y3="5.43336"
                           yFract="0.75020255"
                           z3="7.22112"
                           zFract="0.99704468"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56794"
                           xFract="0.49263765"
                           y3="3.61468"
                           yFract="0.4990912"
                           z3="3.54732"
                           zFract="0.48979058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.43118"
                           xFract="0.47375473"
                           y3="5.52212"
                           yFract="0.76245795"
                           z3="5.46067"
                           zFract="0.75397334"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43419"
                           xFract="0.75031715"
                           y3="3.68555"
                           yFract="0.50887646"
                           z3="5.28361"
                           zFract="0.72952606"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37767"
                           xFract="0.74251325"
                           y3="5.40006"
                           yFract="0.74560471"
                           z3="3.61045"
                           zFract="0.49850715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2s3s6;s6;;s2s4s8s10;s10s11;s2s8s10s11;s5;s6s8s9s13;s7s10s11s13s15;s3s4;s3s4s8s11s17;s1s5;;s3s8s18;s8s15s20s21;s14;s18s21s22;s4s11s12s18;s11s12s16s19s25;s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28;s14s20s22s24s28s29;s5s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.391">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22905"
                           xFract="0.9981396"
                           y3="7.1266"
                           yFract="0.98399398"
                           z3="0.02761"
                           zFract="0.00381221"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00307"
                           xFract="0.00042389"
                           y3="1.71022"
                           yFract="0.23613591"
                           z3="1.76465"
                           zFract="0.24365125"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81565"
                           xFract="0.25069299"
                           y3="0.03371"
                           yFract="0.00465445"
                           z3="1.80953"
                           zFract="0.24984798"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.06946"
                           xFract="0.2857374"
                           y3="1.88964"
                           yFract="0.26090904"
                           z3="0.00458"
                           zFract="0.00063238"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19149"
                           xFract="0.99295356"
                           y3="7.20994"
                           yFract="0.99550102"
                           z3="3.57835"
                           zFract="0.49407499"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04789"
                           xFract="0.00661234"
                           y3="1.74682"
                           yFract="0.2411894"
                           z3="5.5154"
                           zFract="0.7615301"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80903"
                           xFract="0.24977894"
                           y3="7.21179"
                           yFract="0.99575645"
                           z3="5.46602"
                           zFract="0.75471203"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75506"
                           xFract="0.24232712"
                           y3="1.7847"
                           yFract="0.24641962"
                           z3="3.63865"
                           zFract="0.50240082"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04982"
                           xFract="0.00687882"
                           y3="3.55696"
                           yFract="0.4911216"
                           z3="7.20386"
                           zFract="0.99466153"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05339"
                           xFract="0.00737174"
                           y3="5.49331"
                           yFract="0.75848005"
                           z3="1.81494"
                           zFract="0.25059496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80296"
                           xFract="0.24894084"
                           y3="3.5837"
                           yFract="0.49481369"
                           z3="1.78074"
                           zFract="0.24587285"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79411"
                           xFract="0.24771889"
                           y3="5.35296"
                           yFract="0.73910145"
                           z3="0.0934"
                           zFract="0.01289606"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02815"
                           xFract="0.00388677"
                           y3="3.66547"
                           yFract="0.50610395"
                           z3="3.6107"
                           zFract="0.49854167"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20509"
                           xFract="0.99483136"
                           y3="5.41291"
                           yFract="0.74737895"
                           z3="5.33155"
                           zFract="0.7361453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83524"
                           xFract="0.25339785"
                           y3="3.62596"
                           yFract="0.50064867"
                           z3="5.44565"
                           zFract="0.75189948"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81929"
                           xFract="0.25119558"
                           y3="5.36526"
                           yFract="0.74079975"
                           z3="3.57028"
                           zFract="0.49296074"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67901"
                           xFract="0.50797346"
                           y3="0.0503"
                           yFract="0.00694509"
                           z3="0.03547"
                           zFract="0.00489746"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77703"
                           xFract="0.52150742"
                           y3="1.78973"
                           yFract="0.24711413"
                           z3="1.88154"
                           zFract="0.25979065"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33617"
                           xFract="0.7367832"
                           y3="7.17211"
                           yFract="0.9902777"
                           z3="1.79816"
                           zFract="0.24827809"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36913"
                           xFract="0.7413341"
                           y3="1.83753"
                           yFract="0.25371404"
                           z3="7.14204"
                           zFract="0.98612583"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51727"
                           xFract="0.48564147"
                           y3="0.04609"
                           yFract="0.0063638"
                           z3="3.64163"
                           zFract="0.50281228"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5391"
                           xFract="0.48865561"
                           y3="1.9538"
                           yFract="0.26976783"
                           z3="5.44174"
                           zFract="0.75135961"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43349"
                           xFract="0.7502205"
                           y3="7.21552"
                           yFract="0.99627147"
                           z3="5.62844"
                           zFract="0.77713791"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45578"
                           xFract="0.75329816"
                           y3="1.85486"
                           yFract="0.25610685"
                           z3="3.66361"
                           zFract="0.50584713"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65934"
                           xFract="0.50525756"
                           y3="3.68261"
                           yFract="0.50847053"
                           z3="0.05929"
                           zFract="0.00818637"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54401"
                           xFract="0.48933355"
                           y3="5.46255"
                           yFract="0.75423292"
                           z3="1.75142"
                           zFract="0.24182454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56112"
                           xFract="0.76784281"
                           y3="3.62332"
                           yFract="0.50028416"
                           z3="1.83575"
                           zFract="0.25346827"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45086"
                           xFract="0.75261884"
                           y3="5.4318"
                           yFract="0.74998716"
                           z3="7.21758"
                           zFract="0.9965559"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56653"
                           xFract="0.49244297"
                           y3="3.6153"
                           yFract="0.49917681"
                           z3="3.54429"
                           zFract="0.48937221"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4375"
                           xFract="0.47462735"
                           y3="5.51935"
                           yFract="0.76207549"
                           z3="5.45153"
                           zFract="0.75271135"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42639"
                           xFract="0.74924018"
                           y3="3.6886"
                           yFract="0.50929759"
                           z3="5.2775"
                           zFract="0.72868243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37638"
                           xFract="0.74233513"
                           y3="5.40945"
                           yFract="0.74690122"
                           z3="3.61198"
                           zFract="0.4987184"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2s3s6;s6;;s2s4s8s10;s10s11;s2s8s10s11;s5;s6s8s9s13;s7s10s11s13s15;s3s4;s3s4s8s11s17;s1s5;;s3s8s18;s8s15s20s21;s14;s18s21s22;s4s11s12s18;s11s12s16s19s25;s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28;s14s20s22s24s28s29;s5s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.392">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22633"
                           xFract="0.99776404"
                           y3="7.12476"
                           yFract="0.98373992"
                           z3="0.03258"
                           zFract="0.00449843"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00198"
                           xFract="0.00027339"
                           y3="1.7030"
                           yFract="0.23513902"
                           z3="1.76597"
                           zFract="0.2438335"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81784"
                           xFract="0.25099537"
                           y3="0.03628"
                           yFract="0.0050093"
                           z3="1.81342"
                           zFract="0.25038509"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.06758"
                           xFract="0.28547783"
                           y3="1.89297"
                           yFract="0.26136883"
                           z3="0.00208"
                           zFract="0.00028719"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18566"
                           xFract="0.99214859"
                           y3="7.21357"
                           yFract="0.99600222"
                           z3="3.5811"
                           zFract="0.4944547"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0456"
                           xFract="0.00629615"
                           y3="1.74338"
                           yFract="0.24071442"
                           z3="5.52098"
                           zFract="0.76230055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80813"
                           xFract="0.24965468"
                           y3="7.20596"
                           yFract="0.99495148"
                           z3="5.46151"
                           zFract="0.75408932"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76161"
                           xFract="0.2432315"
                           y3="1.78446"
                           yFract="0.24638648"
                           z3="3.63987"
                           zFract="0.50256927"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05039"
                           xFract="0.00695752"
                           y3="3.54708"
                           yFract="0.48975744"
                           z3="7.20932"
                           zFract="0.99541541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05235"
                           xFract="0.00722814"
                           y3="5.4921"
                           yFract="0.75831299"
                           z3="1.81204"
                           zFract="0.25019455"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80793"
                           xFract="0.24962706"
                           y3="3.58221"
                           yFract="0.49460796"
                           z3="1.76978"
                           zFract="0.24435956"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79526"
                           xFract="0.24787767"
                           y3="5.35309"
                           yFract="0.7391194"
                           z3="0.09601"
                           zFract="0.01325643"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03286"
                           xFract="0.00453709"
                           y3="3.66542"
                           yFract="0.50609705"
                           z3="3.61716"
                           zFract="0.49943362"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20348"
                           xFract="0.99460906"
                           y3="5.41696"
                           yFract="0.74793815"
                           z3="5.32812"
                           zFract="0.73567171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8333"
                           xFract="0.25312999"
                           y3="3.63825"
                           yFract="0.50234559"
                           z3="5.4470"
                           zFract="0.75208588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82036"
                           xFract="0.25134332"
                           y3="5.36222"
                           yFract="0.74038001"
                           z3="3.56669"
                           zFract="0.49246506"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67385"
                           xFract="0.507261"
                           y3="0.04697"
                           yFract="0.00648531"
                           z3="0.03235"
                           zFract="0.00446667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77796"
                           xFract="0.52163583"
                           y3="1.79071"
                           yFract="0.24724944"
                           z3="1.88683"
                           zFract="0.26052106"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3478"
                           xFract="0.73838899"
                           y3="7.16486"
                           yFract="0.98927667"
                           z3="1.80236"
                           zFract="0.24885799"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36686"
                           xFract="0.74102067"
                           y3="1.84237"
                           yFract="0.25438231"
                           z3="7.14047"
                           zFract="0.98590906"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51352"
                           xFract="0.48512369"
                           y3="0.04647"
                           yFract="0.00641627"
                           z3="3.64663"
                           zFract="0.50350265"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54154"
                           xFract="0.48899251"
                           y3="1.96157"
                           yFract="0.27084066"
                           z3="5.43166"
                           zFract="0.74996783"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42482"
                           xFract="0.74902341"
                           y3="7.20809"
                           yFract="0.99524558"
                           z3="5.63393"
                           zFract="0.77789594"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45799"
                           xFract="0.7536033"
                           y3="1.85088"
                           yFract="0.25555732"
                           z3="3.67511"
                           zFract="0.50743498"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66085"
                           xFract="0.50546605"
                           y3="3.6782"
                           yFract="0.50786162"
                           z3="0.05605"
                           zFract="0.00773901"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5458"
                           xFract="0.4895807"
                           y3="5.47211"
                           yFract="0.7555529"
                           z3="1.75431"
                           zFract="0.24222357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5637"
                           xFract="0.76819904"
                           y3="3.62653"
                           yFract="0.50072737"
                           z3="1.83127"
                           zFract="0.2528497"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4488"
                           xFract="0.75233441"
                           y3="5.42924"
                           yFract="0.74963369"
                           z3="7.21417"
                           zFract="0.99608507"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56541"
                           xFract="0.49228832"
                           y3="3.61609"
                           yFract="0.49928588"
                           z3="3.54134"
                           zFract="0.4889649"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.44566"
                           xFract="0.47575403"
                           y3="5.51565"
                           yFract="0.76156461"
                           z3="5.44197"
                           zFract="0.75139137"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41793"
                           xFract="0.74807208"
                           y3="3.69144"
                           yFract="0.50968972"
                           z3="5.27244"
                           zFract="0.72798378"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37468"
                           xFract="0.74210041"
                           y3="5.4200"
                           yFract="0.74835789"
                           z3="3.61333"
                           zFract="0.4989048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2s3s6;s6;;s2s4s8s10;s10s11;s8s10s11;s5;s6s8s9s13;s7s10s11s13s15;s3s4;s3s4s8s11s17;s1s5;;s3s8s18;s8s15s20s21;s14;s18s21s22;s4s11s12s18;s11s12s16s19s25;s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s14s20s22s24s28s29;s5s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.393">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22403"
                           xFract="0.99744647"
                           y3="7.1237"
                           yFract="0.98359356"
                           z3="0.03753"
                           zFract="0.0051819"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00059"
                           xFract="0.00008146"
                           y3="1.6960"
                           yFract="0.23417251"
                           z3="1.76726"
                           zFract="0.24401162"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82029"
                           xFract="0.25133365"
                           y3="0.03911"
                           yFract="0.00540005"
                           z3="1.81726"
                           zFract="0.25091529"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.06371"
                           xFract="0.28494348"
                           y3="1.89561"
                           yFract="0.26173334"
                           z3="0.00004"
                           zFract="0.00000552"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17964"
                           xFract="0.99131739"
                           y3="7.21765"
                           yFract="0.99656556"
                           z3="3.58454"
                           zFract="0.49492967"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04312"
                           xFract="0.00595373"
                           y3="1.73993"
                           yFract="0.24023807"
                           z3="5.52644"
                           zFract="0.76305443"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80656"
                           xFract="0.2494379"
                           y3="7.20037"
                           yFract="0.99417965"
                           z3="5.45697"
                           zFract="0.75346247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76831"
                           xFract="0.2441566"
                           y3="1.7845"
                           yFract="0.246392"
                           z3="3.64099"
                           zFract="0.50272391"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05048"
                           xFract="0.00696995"
                           y3="3.53705"
                           yFract="0.48837256"
                           z3="7.21512"
                           zFract="0.99621624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0507"
                           xFract="0.00700032"
                           y3="5.49009"
                           yFract="0.75803546"
                           z3="1.80919"
                           zFract="0.24980104"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81292"
                           xFract="0.25031605"
                           y3="3.58027"
                           yFract="0.49434009"
                           z3="1.75881"
                           zFract="0.2428449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79626"
                           xFract="0.24801575"
                           y3="5.35392"
                           yFract="0.739234"
                           z3="0.09771"
                           zFract="0.01349115"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03788"
                           xFract="0.00523022"
                           y3="3.66463"
                           yFract="0.50598797"
                           z3="3.62377"
                           zFract="0.50034629"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2023"
                           xFract="0.99444614"
                           y3="5.42141"
                           yFract="0.74855258"
                           z3="5.32534"
                           zFract="0.73528786"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83068"
                           xFract="0.25276823"
                           y3="3.65138"
                           yFract="0.5041585"
                           z3="5.44822"
                           zFract="0.75225432"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82136"
                           xFract="0.25148139"
                           y3="5.35974"
                           yFract="0.74003759"
                           z3="3.56312"
                           zFract="0.49197214"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66756"
                           xFract="0.50639252"
                           y3="0.04304"
                           yFract="0.00594268"
                           z3="0.02888"
                           zFract="0.00398756"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77819"
                           xFract="0.52166758"
                           y3="1.7921"
                           yFract="0.24744136"
                           z3="1.89201"
                           zFract="0.26123628"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36075"
                           xFract="0.74017704"
                           y3="7.15761"
                           yFract="0.98827563"
                           z3="1.80709"
                           zFract="0.24951108"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36509"
                           xFract="0.74077628"
                           y3="1.84794"
                           yFract="0.25515138"
                           z3="7.13954"
                           zFract="0.98578065"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51053"
                           xFract="0.48471085"
                           y3="0.0466"
                           yFract="0.00643422"
                           z3="3.65207"
                           zFract="0.50425377"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54524"
                           xFract="0.48950338"
                           y3="1.96865"
                           yFract="0.27181822"
                           z3="5.42025"
                           zFract="0.74839241"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41562"
                           xFract="0.74775313"
                           y3="7.20058"
                           yFract="0.99420865"
                           z3="5.63749"
                           zFract="0.77838748"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4605"
                           xFract="0.75394987"
                           y3="1.84603"
                           yFract="0.25488766"
                           z3="3.68723"
                           zFract="0.50910843"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66304"
                           xFract="0.50576843"
                           y3="3.67381"
                           yFract="0.50725548"
                           z3="0.05238"
                           zFract="0.00723229"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54841"
                           xFract="0.48994108"
                           y3="5.48182"
                           yFract="0.75689359"
                           z3="1.75799"
                           zFract="0.24273168"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56585"
                           xFract="0.7684959"
                           y3="3.62994"
                           yFract="0.5011982"
                           z3="1.82625"
                           zFract="0.25215657"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44652"
                           xFract="0.7520196"
                           y3="5.42558"
                           yFract="0.74912834"
                           z3="7.21094"
                           zFract="0.99563909"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5646"
                           xFract="0.49217648"
                           y3="3.61708"
                           yFract="0.49942258"
                           z3="3.53844"
                           zFract="0.48856448"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45572"
                           xFract="0.47714305"
                           y3="5.51099"
                           yFract="0.76092119"
                           z3="5.43201"
                           zFract="0.75001615"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40884"
                           xFract="0.74681699"
                           y3="3.69409"
                           yFract="0.51005561"
                           z3="5.26847"
                           zFract="0.72743563"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37258"
                           xFract="0.74181045"
                           y3="5.4317"
                           yFract="0.74997335"
                           z3="3.6145"
                           zFract="0.49906635"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;;;s2s3s6;s6;;s2s4s8s10;s10s11;s8s10s11;s5;s6s8s9s13;s7s10s11s13s15;s3s4;s3s4s8s11s17;s1s5;;s3s8s18;s8s15s20s21;s14;s18s21s22;s4s11s12s18;s11s12s16s19s25;s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s14s20s22s24s28s29s30;s5s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.394">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22218"
                           xFract="0.99719103"
                           y3="7.12345"
                           yFract="0.98355905"
                           z3="0.04241"
                           zFract="0.00585569"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.24141"
                           xFract="0.99984619"
                           y3="1.68929"
                           yFract="0.23324603"
                           z3="1.76853"
                           zFract="0.24418697"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82299"
                           xFract="0.25170645"
                           y3="0.04218"
                           yFract="0.00582394"
                           z3="1.82106"
                           zFract="0.25143997"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.05783"
                           xFract="0.28413161"
                           y3="1.89746"
                           yFract="0.26198878"
                           z3="7.24092"
                           zFract="0.99977853"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17351"
                           xFract="0.990471"
                           y3="7.22219"
                           yFract="0.99719242"
                           z3="3.5887"
                           zFract="0.49550405"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04047"
                           xFract="0.00558783"
                           y3="1.73645"
                           yFract="0.23975758"
                           z3="5.53173"
                           zFract="0.76378484"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80431"
                           xFract="0.24912724"
                           y3="7.19502"
                           yFract="0.99344096"
                           z3="5.45243"
                           zFract="0.75283561"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77509"
                           xFract="0.24509273"
                           y3="1.78487"
                           yFract="0.24644309"
                           z3="3.64202"
                           zFract="0.50286613"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05008"
                           xFract="0.00691472"
                           y3="3.52691"
                           yFract="0.4869725"
                           z3="7.22123"
                           zFract="0.99705986"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04843"
                           xFract="0.0066869"
                           y3="5.48722"
                           yFract="0.75763919"
                           z3="1.80647"
                           zFract="0.24942548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81795"
                           xFract="0.25101056"
                           y3="3.57786"
                           yFract="0.49400734"
                           z3="1.74795"
                           zFract="0.24134542"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79713"
                           xFract="0.24813587"
                           y3="5.35551"
                           yFract="0.73945354"
                           z3="0.09843"
                           zFract="0.01359057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04318"
                           xFract="0.00596201"
                           y3="3.66303"
                           yFract="0.50576705"
                           z3="3.63047"
                           zFract="0.50127138"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20154"
                           xFract="0.9943412"
                           y3="5.42627"
                           yFract="0.74922361"
                           z3="5.32325"
                           zFract="0.73499929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82737"
                           xFract="0.25231121"
                           y3="3.66532"
                           yFract="0.50608324"
                           z3="5.44932"
                           zFract="0.75240621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82224"
                           xFract="0.25160289"
                           y3="5.35785"
                           yFract="0.73977663"
                           z3="3.55955"
                           zFract="0.49147921"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66012"
                           xFract="0.50536526"
                           y3="0.03855"
                           yFract="0.00532273"
                           z3="0.0251"
                           zFract="0.00346564"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77776"
                           xFract="0.52160821"
                           y3="1.79384"
                           yFract="0.24768161"
                           z3="1.89703"
                           zFract="0.2619294"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37493"
                           xFract="0.74213492"
                           y3="7.15046"
                           yFract="0.98728841"
                           z3="1.81229"
                           zFract="0.25022906"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3638"
                           xFract="0.74059817"
                           y3="1.8542"
                           yFract="0.25601572"
                           z3="7.13926"
                           zFract="0.98574199"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50839"
                           xFract="0.48441538"
                           y3="0.04647"
                           yFract="0.00641627"
                           z3="3.65794"
                           zFract="0.50506426"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55014"
                           xFract="0.49017994"
                           y3="1.97501"
                           yFract="0.27269637"
                           z3="5.40758"
                           zFract="0.74664302"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40589"
                           xFract="0.74640968"
                           y3="7.19305"
                           yFract="0.99316896"
                           z3="5.63902"
                           zFract="0.77859873"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46329"
                           xFract="0.75433509"
                           y3="1.84029"
                           yFract="0.25409512"
                           z3="3.69993"
                           zFract="0.51086196"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66592"
                           xFract="0.50616608"
                           y3="3.66949"
                           yFract="0.506659"
                           z3="0.04831"
                           zFract="0.00667033"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55185"
                           xFract="0.49041605"
                           y3="5.49163"
                           yFract="0.75824809"
                           z3="1.76244"
                           zFract="0.2433461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56755"
                           xFract="0.76873062"
                           y3="3.63355"
                           yFract="0.50169665"
                           z3="1.82077"
                           zFract="0.25139993"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44401"
                           xFract="0.75167304"
                           y3="5.42074"
                           yFract="0.74846007"
                           z3="7.20791"
                           zFract="0.99522073"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56412"
                           xFract="0.49211021"
                           y3="3.61831"
                           yFract="0.49959241"
                           z3="3.53554"
                           zFract="0.48816407"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.46768"
                           xFract="0.47879441"
                           y3="5.50535"
                           yFract="0.76014246"
                           z3="5.42169"
                           zFract="0.74859124"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39916"
                           xFract="0.74548044"
                           y3="3.69659"
                           yFract="0.51040079"
                           z3="5.26563"
                           zFract="0.7270435"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37006"
                           xFract="0.74146251"
                           y3="5.44451"
                           yFract="0.75174207"
                           z3="3.61549"
                           zFract="0.49920304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s3s6;s4s6;;s8s10;s10s11;s8s10s11;s5;s4s6s8s9s13;s7s10s11s13s15;s3;s3s8s11s17;s1s5;;s3s8s18;s4s8s15s20s21;s14;s2s18s21s22;s11s12s18;s11s12s16s19s25;s2s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s14s20s22s24s28s29s30;s5s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.395">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22081"
                           xFract="0.99700187"
                           y3="7.12406"
                           yFract="0.98364327"
                           z3="0.04714"
                           zFract="0.00650878"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23938"
                           xFract="0.9995659"
                           y3="1.68294"
                           yFract="0.23236927"
                           z3="1.76982"
                           zFract="0.24436509"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82593"
                           xFract="0.25211239"
                           y3="0.04549"
                           yFract="0.00628096"
                           z3="1.82479"
                           zFract="0.25195498"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.04995"
                           xFract="0.28304359"
                           y3="1.89844"
                           yFract="0.26212409"
                           z3="7.23957"
                           zFract="0.99959213"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16733"
                           xFract="0.98961771"
                           y3="7.22716"
                           yFract="0.99787864"
                           z3="3.59361"
                           zFract="0.49618199"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03766"
                           xFract="0.00519984"
                           y3="1.73294"
                           yFract="0.23927294"
                           z3="5.53684"
                           zFract="0.76449039"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80136"
                           xFract="0.24871992"
                           y3="7.18988"
                           yFract="0.99273126"
                           z3="5.44792"
                           zFract="0.7522129"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78189"
                           xFract="0.24603163"
                           y3="1.78561"
                           yFract="0.24654527"
                           z3="3.64296"
                           zFract="0.50299592"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04916"
                           xFract="0.00678769"
                           y3="3.51672"
                           yFract="0.48556553"
                           z3="7.2276"
                           zFract="0.99793939"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04559"
                           xFract="0.00629477"
                           y3="5.48343"
                           yFract="0.75711589"
                           z3="1.80394"
                           zFract="0.24907615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82298"
                           xFract="0.25170507"
                           y3="3.57499"
                           yFract="0.49361107"
                           z3="1.73728"
                           zFract="0.23987218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79788"
                           xFract="0.24823943"
                           y3="5.3579"
                           yFract="0.73978353"
                           z3="0.09812"
                           zFract="0.01354776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0487"
                           xFract="0.00672418"
                           y3="3.66059"
                           yFract="0.50543015"
                           z3="3.63721"
                           zFract="0.50220199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20118"
                           xFract="0.99429149"
                           y3="5.43151"
                           yFract="0.74994712"
                           z3="5.32191"
                           zFract="0.73481427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82337"
                           xFract="0.25175892"
                           y3="3.67999"
                           yFract="0.50810878"
                           z3="5.45033"
                           zFract="0.75254566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82298"
                           xFract="0.25170507"
                           y3="5.35661"
                           yFract="0.73960542"
                           z3="3.55596"
                           zFract="0.49098353"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65154"
                           xFract="0.50418059"
                           y3="0.03354"
                           yFract="0.00463098"
                           z3="0.02105"
                           zFract="0.00290645"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77669"
                           xFract="0.52146047"
                           y3="1.79588"
                           yFract="0.24796328"
                           z3="1.90185"
                           zFract="0.26259492"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39023"
                           xFract="0.74424745"
                           y3="7.14352"
                           yFract="0.98633018"
                           z3="1.81787"
                           zFract="0.25099951"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36296"
                           xFract="0.74048219"
                           y3="1.86106"
                           yFract="0.2569629"
                           z3="7.13966"
                           zFract="0.98579722"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50716"
                           xFract="0.48424555"
                           y3="0.04608"
                           yFract="0.00636242"
                           z3="3.6642"
                           zFract="0.5059286"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55618"
                           xFract="0.49101391"
                           y3="1.98059"
                           yFract="0.27346682"
                           z3="5.39374"
                           zFract="0.74473209"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3957"
                           xFract="0.74500271"
                           y3="7.1856"
                           yFract="0.99214031"
                           z3="5.63845"
                           zFract="0.77852003"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46639"
                           xFract="0.75476312"
                           y3="1.83366"
                           yFract="0.25317969"
                           z3="3.71315"
                           zFract="0.51268729"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6695"
                           xFract="0.50666039"
                           y3="3.66529"
                           yFract="0.5060791"
                           z3="0.04383"
                           zFract="0.00605176"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55616"
                           xFract="0.49101114"
                           y3="5.50147"
                           yFract="0.75960673"
                           z3="1.76765"
                           zFract="0.24406547"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56877"
                           xFract="0.76889907"
                           y3="3.63732"
                           yFract="0.50221718"
                           z3="1.81491"
                           zFract="0.25059082"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44128"
                           xFract="0.7512961"
                           y3="5.4147"
                           yFract="0.7476261"
                           z3="7.20513"
                           zFract="0.99483688"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56403"
                           xFract="0.49209778"
                           y3="3.61984"
                           yFract="0.49980366"
                           z3="3.5326"
                           zFract="0.48775814"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.48153"
                           xFract="0.48070673"
                           y3="5.49871"
                           yFract="0.75922565"
                           z3="5.41103"
                           zFract="0.74711937"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38896"
                           xFract="0.74407209"
                           y3="3.6990"
                           yFract="0.51073355"
                           z3="5.26395"
                           zFract="0.72681154"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36715"
                           xFract="0.74106071"
                           y3="5.45836"
                           yFract="0.75365439"
                           z3="3.61631"
                           zFract="0.49931626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s3s6;s4s6;;s8s10;s10s11;s8s10s11;s5;s4s6s8s9s13;s7s10s11s13s15;s3;s3s8s11s17;s1s5;;s3s8s18;s4s8s15s20s21;s14;s2s18s21s22;s11s12s18;s11s12s16s19s25;s2s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s14s20s22s24s28s29s30;s5s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.396">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21991"
                           xFract="0.99687761"
                           y3="7.12553"
                           yFract="0.98384624"
                           z3="0.05165"
                           zFract="0.00713149"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23701"
                           xFract="0.99923866"
                           y3="1.67704"
                           yFract="0.23155463"
                           z3="1.77117"
                           zFract="0.24455149"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82908"
                           xFract="0.25254732"
                           y3="0.04902"
                           yFract="0.00676836"
                           z3="1.82845"
                           zFract="0.25246033"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.04012"
                           xFract="0.28168633"
                           y3="1.89846"
                           yFract="0.26212685"
                           z3="7.23841"
                           zFract="0.99943197"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16122"
                           xFract="0.98877408"
                           y3="7.23257"
                           yFract="0.99862562"
                           z3="3.59928"
                           zFract="0.49696487"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03472"
                           xFract="0.00479391"
                           y3="1.72941"
                           yFract="0.23878554"
                           z3="5.54171"
                           zFract="0.76516281"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79774"
                           xFract="0.2482201"
                           y3="7.18497"
                           yFract="0.99205332"
                           z3="5.44347"
                           zFract="0.75159848"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78862"
                           xFract="0.24696087"
                           y3="1.78676"
                           yFract="0.24670405"
                           z3="3.64382"
                           zFract="0.50311466"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04772"
                           xFract="0.00658886"
                           y3="3.50658"
                           yFract="0.48416546"
                           z3="7.2342"
                           zFract="0.99885068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04222"
                           xFract="0.00582946"
                           y3="5.47869"
                           yFract="0.75646142"
                           z3="1.80165"
                           zFract="0.24875996"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82801"
                           xFract="0.25239958"
                           y3="3.57169"
                           yFract="0.49315542"
                           z3="1.72694"
                           zFract="0.2384445"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79854"
                           xFract="0.24833055"
                           y3="5.36114"
                           yFract="0.74023089"
                           z3="0.09672"
                           zFract="0.01335446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05437"
                           xFract="0.00750705"
                           y3="3.65727"
                           yFract="0.50497175"
                           z3="3.64394"
                           zFract="0.50313123"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20122"
                           xFract="0.99429702"
                           y3="5.43711"
                           yFract="0.75072033"
                           z3="5.32138"
                           zFract="0.73474109"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81869"
                           xFract="0.25111273"
                           y3="3.69531"
                           yFract="0.51022406"
                           z3="5.45126"
                           zFract="0.75267407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82355"
                           xFract="0.25178377"
                           y3="5.35606"
                           yFract="0.73952948"
                           z3="3.55233"
                           zFract="0.49048232"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64184"
                           xFract="0.50284127"
                           y3="0.02808"
                           yFract="0.0038771"
                           z3="0.01679"
                           zFract="0.00231825"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77504"
                           xFract="0.52123265"
                           y3="1.79815"
                           yFract="0.24827671"
                           z3="1.90642"
                           zFract="0.26322591"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40652"
                           xFract="0.74649666"
                           y3="7.13692"
                           yFract="0.9854189"
                           z3="1.82373"
                           zFract="0.25180862"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36255"
                           xFract="0.74042558"
                           y3="1.86842"
                           yFract="0.25797912"
                           z3="7.14074"
                           zFract="0.98594634"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50692"
                           xFract="0.48421241"
                           y3="0.04545"
                           yFract="0.00627544"
                           z3="3.67083"
                           zFract="0.50684402"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56326"
                           xFract="0.49199147"
                           y3="1.98533"
                           yFract="0.27412129"
                           z3="5.37889"
                           zFract="0.74268169"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38508"
                           xFract="0.74353637"
                           y3="7.17834"
                           yFract="0.9911379"
                           z3="5.63577"
                           zFract="0.77814999"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46978"
                           xFract="0.75523119"
                           y3="1.82616"
                           yFract="0.25214414"
                           z3="3.72679"
                           zFract="0.51457061"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67372"
                           xFract="0.50724306"
                           y3="3.66126"
                           yFract="0.50552266"
                           z3="0.03896"
                           zFract="0.00537934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56134"
                           xFract="0.49172637"
                           y3="5.51126"
                           yFract="0.76095847"
                           z3="1.77358"
                           zFract="0.24488424"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56948"
                           xFract="0.76899711"
                           y3="3.64123"
                           yFract="0.50275705"
                           z3="1.80879"
                           zFract="0.24974581"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43836"
                           xFract="0.75089292"
                           y3="5.40742"
                           yFract="0.74662093"
                           z3="7.20262"
                           zFract="0.99449032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56433"
                           xFract="0.4921392"
                           y3="3.62169"
                           yFract="0.5000591"
                           z3="3.52958"
                           zFract="0.48734115"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.49721"
                           xFract="0.48287172"
                           y3="5.49109"
                           yFract="0.75817353"
                           z3="5.40011"
                           zFract="0.74561161"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37832"
                           xFract="0.74260299"
                           y3="3.70135"
                           yFract="0.51105802"
                           z3="5.26345"
                           zFract="0.7267425"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36389"
                           xFract="0.74061059"
                           y3="5.47315"
                           yFract="0.75569649"
                           z3="3.61696"
                           zFract="0.49940601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s3s6;s4s6;;s8s10;s10s11;s8s10s11;s5;s4s6s8s9s13;s7s10s11s13s15;s3;s3s8s11s17;s1s5;;s3s8s18;s4s8s15s20s21;s14;s2s18s21s22;s11s12s18;s11s12s16s19s25;s2s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s14s20s22s24s28s29s30;s5s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.397">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21948"
                           xFract="0.99681824"
                           y3="7.12788"
                           yFract="0.98417071"
                           z3="0.05583"
                           zFract="0.00770864"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2343"
                           xFract="0.99886448"
                           y3="1.67168"
                           yFract="0.23081456"
                           z3="1.77262"
                           zFract="0.24475169"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8324"
                           xFract="0.25300572"
                           y3="0.05274"
                           yFract="0.00728199"
                           z3="1.83201"
                           zFract="0.25295187"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.0284"
                           xFract="0.28006811"
                           y3="1.89745"
                           yFract="0.2619874"
                           z3="7.23732"
                           zFract="0.99928147"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15529"
                           xFract="0.9879553"
                           y3="7.23838"
                           yFract="0.99942782"
                           z3="3.60574"
                           zFract="0.49785682"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0317"
                           xFract="0.00437693"
                           y3="1.72585"
                           yFract="0.238294"
                           z3="5.54632"
                           zFract="0.76579933"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79349"
                           xFract="0.24763328"
                           y3="7.18028"
                           yFract="0.99140576"
                           z3="5.43913"
                           zFract="0.75099924"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7952"
                           xFract="0.24786939"
                           y3="1.78836"
                           yFract="0.24692497"
                           z3="3.6446"
                           zFract="0.50322236"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04577"
                           xFract="0.00631962"
                           y3="3.4966"
                           yFract="0.48278749"
                           z3="7.24098"
                           zFract="0.99978681"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03838"
                           xFract="0.00529926"
                           y3="5.47295"
                           yFract="0.75566888"
                           z3="1.79966"
                           zFract="0.2484852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83302"
                           xFract="0.25309133"
                           y3="3.56799"
                           yFract="0.49264455"
                           z3="1.71704"
                           zFract="0.23707757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79915"
                           xFract="0.24841478"
                           y3="5.36524"
                           yFract="0.74079699"
                           z3="0.09423"
                           zFract="0.01301066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0601"
                           xFract="0.00829821"
                           y3="3.65304"
                           yFract="0.5043877"
                           z3="3.65059"
                           zFract="0.50404942"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20161"
                           xFract="0.99435086"
                           y3="5.44303"
                           yFract="0.75153772"
                           z3="5.3217"
                           zFract="0.73478528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81338"
                           xFract="0.25037956"
                           y3="3.71114"
                           yFract="0.51240976"
                           z3="5.45214"
                           zFract="0.75279557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8239"
                           xFract="0.2518321"
                           y3="5.35625"
                           yFract="0.73955571"
                           z3="3.54865"
                           zFract="0.48997421"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63107"
                           xFract="0.50135422"
                           y3="0.02222"
                           yFract="0.00306799"
                           z3="0.01236"
                           zFract="0.00170659"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77286"
                           xFract="0.52093165"
                           y3="1.80055"
                           yFract="0.24860808"
                           z3="1.91069"
                           zFract="0.26381549"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42362"
                           xFract="0.74885772"
                           y3="7.13079"
                           yFract="0.98457251"
                           z3="1.82974"
                           zFract="0.25263844"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36253"
                           xFract="0.74042281"
                           y3="1.87614"
                           yFract="0.25904505"
                           z3="7.14251"
                           zFract="0.98619073"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50774"
                           xFract="0.48432563"
                           y3="0.04459"
                           yFract="0.00615669"
                           z3="3.67776"
                           zFract="0.50780087"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57123"
                           xFract="0.49309191"
                           y3="1.98918"
                           yFract="0.27465287"
                           z3="5.3632"
                           zFract="0.74051532"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37411"
                           xFract="0.7420217"
                           y3="7.17138"
                           yFract="0.99017691"
                           z3="5.63097"
                           zFract="0.77748724"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47344"
                           xFract="0.75573654"
                           y3="1.81783"
                           yFract="0.25099399"
                           z3="3.74072"
                           zFract="0.51649397"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67851"
                           xFract="0.50790443"
                           y3="3.65745"
                           yFract="0.5049966"
                           z3="0.03371"
                           zFract="0.00465445"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56738"
                           xFract="0.49256033"
                           y3="5.52092"
                           yFract="0.76229226"
                           z3="1.78019"
                           zFract="0.24579691"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56964"
                           xFract="0.7690192"
                           y3="3.64524"
                           yFract="0.50331072"
                           z3="1.80252"
                           zFract="0.24888009"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43528"
                           xFract="0.75046765"
                           y3="5.39895"
                           yFract="0.74545145"
                           z3="7.20043"
                           zFract="0.99418794"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56508"
                           xFract="0.49224276"
                           y3="3.62393"
                           yFract="0.50036838"
                           z3="3.52643"
                           zFract="0.48690622"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.51462"
                           xFract="0.48527558"
                           y3="5.4825"
                           yFract="0.75698748"
                           z3="5.38899"
                           zFract="0.74407624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36739"
                           xFract="0.74109385"
                           y3="3.70368"
                           yFract="0.51137973"
                           z3="5.26412"
                           zFract="0.72683501"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36031"
                           xFract="0.74011629"
                           y3="5.48872"
                           yFract="0.7578463"
                           z3="3.61747"
                           zFract="0.49947643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s3s6;s4s6;;s8s10;s10s11;s8s10s11;s5;s4s6s8s9s13;s7s10s11s13s15;s3;s3s8s11s17;s1s5;;s3s8s18;s4s8s15s20s21;s14;s2s18s21s22;s11s12s18;s11s12s16s19s25;s2s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s14s20s22s24s28s29s30;s5s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.398">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21952"
                           xFract="0.99682376"
                           y3="7.1311"
                           yFract="0.98461531"
                           z3="0.05961"
                           zFract="0.00823056"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23125"
                           xFract="0.99844336"
                           y3="1.66697"
                           yFract="0.23016424"
                           z3="1.77421"
                           zFract="0.24497123"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83584"
                           xFract="0.25348069"
                           y3="0.05662"
                           yFract="0.00781772"
                           z3="1.83547"
                           zFract="0.25342961"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.01493"
                           xFract="0.27820826"
                           y3="1.89533"
                           yFract="0.26169468"
                           z3="7.23617"
                           zFract="0.99912268"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1497"
                           xFract="0.98718347"
                           y3="0.00201"
                           yFract="0.00027753"
                           z3="3.61296"
                           zFract="0.49885371"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02861"
                           xFract="0.00395028"
                           y3="1.72229"
                           yFract="0.23780246"
                           z3="5.5506"
                           zFract="0.76639028"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78864"
                           xFract="0.24696363"
                           y3="7.1758"
                           yFract="0.99078719"
                           z3="5.43492"
                           zFract="0.75041795"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80153"
                           xFract="0.24874339"
                           y3="1.79043"
                           yFract="0.24721078"
                           z3="3.64529"
                           zFract="0.50331763"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04331"
                           xFract="0.00597996"
                           y3="3.48688"
                           yFract="0.48144542"
                           z3="0.00533"
                           zFract="0.00073593"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03415"
                           xFract="0.00471521"
                           y3="5.4662"
                           yFract="0.75473688"
                           z3="1.79801"
                           zFract="0.24825738"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8380"
                           xFract="0.25377893"
                           y3="3.56396"
                           yFract="0.49208812"
                           z3="1.70773"
                           zFract="0.23579211"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79972"
                           xFract="0.24849348"
                           y3="5.37022"
                           yFract="0.7414846"
                           z3="0.09065"
                           zFract="0.01251635"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0658"
                           xFract="0.00908523"
                           y3="3.6479"
                           yFract="0.503678"
                           z3="3.6571"
                           zFract="0.50494827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20232"
                           xFract="0.9944489"
                           y3="5.4492"
                           yFract="0.75238964"
                           z3="5.32291"
                           zFract="0.73495235"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80749"
                           xFract="0.24956631"
                           y3="3.72732"
                           yFract="0.51464379"
                           z3="5.45299"
                           zFract="0.75291293"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8240"
                           xFract="0.2518459"
                           y3="5.3572"
                           yFract="0.73968688"
                           z3="3.54491"
                           zFract="0.48945782"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61931"
                           xFract="0.49973048"
                           y3="0.01603"
                           yFract="0.00221332"
                           z3="0.00781"
                           zFract="0.00107835"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77023"
                           xFract="0.52056852"
                           y3="1.80303"
                           yFract="0.2489505"
                           z3="1.91459"
                           zFract="0.26435397"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44132"
                           xFract="0.75130162"
                           y3="7.1253"
                           yFract="0.98381448"
                           z3="1.83575"
                           zFract="0.25346827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36286"
                           xFract="0.74046838"
                           y3="1.88405"
                           yFract="0.26013721"
                           z3="7.14495"
                           zFract="0.98652762"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50964"
                           xFract="0.48458797"
                           y3="0.04352"
                           yFract="0.00600895"
                           z3="3.68494"
                           zFract="0.50879224"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57993"
                           xFract="0.49429315"
                           y3="1.99209"
                           yFract="0.27505466"
                           z3="5.34693"
                           zFract="0.73826887"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3629"
                           xFract="0.7404739"
                           y3="7.16482"
                           yFract="0.98927114"
                           z3="5.6241"
                           zFract="0.77653868"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47737"
                           xFract="0.75627916"
                           y3="1.80874"
                           yFract="0.2497389"
                           z3="3.75481"
                           zFract="0.51843943"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68377"
                           xFract="0.50863069"
                           y3="3.65388"
                           yFract="0.50450368"
                           z3="0.02812"
                           zFract="0.00388262"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57425"
                           xFract="0.49350889"
                           y3="5.53034"
                           yFract="0.76359291"
                           z3="1.78739"
                           zFract="0.24679104"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56922"
                           xFract="0.76896121"
                           y3="3.64929"
                           yFract="0.50386992"
                           z3="1.79625"
                           zFract="0.24801437"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43209"
                           xFract="0.7500272"
                           y3="5.38937"
                           yFract="0.7441287"
                           z3="7.19859"
                           zFract="0.99393388"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56627"
                           xFract="0.49240707"
                           y3="3.62659"
                           yFract="0.50073566"
                           z3="3.52313"
                           zFract="0.48645058"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53358"
                           xFract="0.48789345"
                           y3="5.4730"
                           yFract="0.75567578"
                           z3="5.37779"
                           zFract="0.74252981"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35634"
                           xFract="0.73956814"
                           y3="3.70602"
                           yFract="0.51170283"
                           z3="5.26595"
                           zFract="0.72708768"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35649"
                           xFract="0.73958885"
                           y3="5.50488"
                           yFract="0.76007756"
                           z3="3.61788"
                           zFract="0.49953304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s9;s8s9s10;s9s10s11;s8s10s11;;s4s6s8s13;s7s10s11s13s15;s3;s3s8s11s17;s1;;s3s8s18;s4s8s15s20s21;s14;s2s5s18s21s22;s11s12s18;s11s12s16s19s25;s2s18s24s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s14s20s22s24s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.399">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2200"
                           xFract="0.99689003"
                           y3="7.13515"
                           yFract="0.98517451"
                           z3="0.06289"
                           zFract="0.00868344"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22788"
                           xFract="0.99797805"
                           y3="1.66303"
                           yFract="0.22962023"
                           z3="1.77598"
                           zFract="0.24521562"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83936"
                           xFract="0.25396671"
                           y3="0.0606"
                           yFract="0.00836725"
                           z3="1.8388"
                           zFract="0.25388939"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.99984"
                           xFract="0.27612473"
                           y3="1.89208"
                           yFract="0.26124594"
                           z3="7.23485"
                           zFract="0.99894042"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1446"
                           xFract="0.9864793"
                           y3="0.00845"
                           yFract="0.00116672"
                           z3="3.62093"
                           zFract="0.49995416"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0255"
                           xFract="0.00352087"
                           y3="1.71877"
                           yFract="0.23731644"
                           z3="5.55452"
                           zFract="0.76693153"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7833"
                           xFract="0.24622632"
                           y3="7.17155"
                           yFract="0.99020038"
                           z3="5.4309"
                           zFract="0.74986289"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8075"
                           xFract="0.24956769"
                           y3="1.79299"
                           yFract="0.24756425"
                           z3="3.64591"
                           zFract="0.50340323"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04038"
                           xFract="0.0055754"
                           y3="3.47759"
                           yFract="0.48016272"
                           z3="0.01221"
                           zFract="0.00168588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02964"
                           xFract="0.0040925"
                           y3="5.45846"
                           yFract="0.7536682"
                           z3="1.79676"
                           zFract="0.24808478"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84291"
                           xFract="0.25445687"
                           y3="3.55967"
                           yFract="0.49149578"
                           z3="1.69916"
                           zFract="0.23460882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80029"
                           xFract="0.24857218"
                           y3="5.37606"
                           yFract="0.74229095"
                           z3="0.08604"
                           zFract="0.01187984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07136"
                           xFract="0.00985292"
                           y3="3.64186"
                           yFract="0.50284404"
                           z3="3.66339"
                           zFract="0.50581676"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20329"
                           xFract="0.99458283"
                           y3="5.45557"
                           yFract="0.75326916"
                           z3="5.32504"
                           zFract="0.73524644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80112"
                           xFract="0.24868678"
                           y3="3.74364"
                           yFract="0.51689715"
                           z3="5.45385"
                           zFract="0.75303168"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82383"
                           xFract="0.25182243"
                           y3="5.35895"
                           yFract="0.73992851"
                           z3="3.54111"
                           zFract="0.48893314"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60667"
                           xFract="0.49798523"
                           y3="0.0096"
                           yFract="0.0013255"
                           z3="0.00316"
                           zFract="0.00043631"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7672"
                           xFract="0.52015016"
                           y3="1.80548"
                           yFract="0.24928878"
                           z3="1.91805"
                           zFract="0.26483171"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45938"
                           xFract="0.75379522"
                           y3="7.12058"
                           yFract="0.98316278"
                           z3="1.84158"
                           zFract="0.25427323"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3635"
                           xFract="0.74055675"
                           y3="1.89196"
                           yFract="0.26122937"
                           z3="7.14805"
                           zFract="0.98695565"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51265"
                           xFract="0.48500357"
                           y3="0.04228"
                           yFract="0.00583774"
                           z3="3.69227"
                           zFract="0.50980432"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58916"
                           xFract="0.49556757"
                           y3="1.99398"
                           yFract="0.27531562"
                           z3="5.33034"
                           zFract="0.73597823"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35155"
                           xFract="0.73890677"
                           y3="7.15882"
                           yFract="0.9884427"
                           z3="5.61528"
                           zFract="0.77532087"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48152"
                           xFract="0.75685217"
                           y3="1.79901"
                           yFract="0.24839545"
                           z3="3.76888"
                           zFract="0.52038212"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68935"
                           xFract="0.50940114"
                           y3="3.65057"
                           yFract="0.50404666"
                           z3="0.02223"
                           zFract="0.00306937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58189"
                           xFract="0.49456377"
                           y3="5.53941"
                           yFract="0.76484524"
                           z3="1.79509"
                           zFract="0.2478542"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56817"
                           xFract="0.76881623"
                           y3="3.65333"
                           yFract="0.50442774"
                           z3="1.79014"
                           zFract="0.24717074"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42886"
                           xFract="0.74958122"
                           y3="5.37882"
                           yFract="0.74267203"
                           z3="7.19711"
                           zFract="0.99372953"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56793"
                           xFract="0.49263627"
                           y3="3.62971"
                           yFract="0.50116644"
                           z3="3.51963"
                           zFract="0.48596732"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55384"
                           xFract="0.49069081"
                           y3="5.46266"
                           yFract="0.7542481"
                           z3="5.36661"
                           zFract="0.74098615"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34538"
                           xFract="0.73805485"
                           y3="3.70838"
                           yFract="0.51202868"
                           z3="5.26888"
                           zFract="0.72749224"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35253"
                           xFract="0.73904208"
                           y3="5.52138"
                           yFract="0.76235578"
                           z3="3.6182"
                           zFract="0.49957722"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s9;s8s9s10;s9s10s11;s8s10s11;;s4s8s13;s7s10s11s13s15;s3;s3s8s11s17;s1;;s3s8s18;s4s8s15s20s21;s14;s2s5s18s21s22;s11s12s18;s11s12s16s19s25;s2s18s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s14s20s22s24s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.400">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2209"
                           xFract="0.9970143"
                           y3="7.13999"
                           yFract="0.98584278"
                           z3="0.06558"
                           zFract="0.00905485"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22421"
                           xFract="0.99747132"
                           y3="1.65995"
                           yFract="0.22919496"
                           z3="1.77797"
                           zFract="0.24549038"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84289"
                           xFract="0.25445411"
                           y3="0.06463"
                           yFract="0.00892368"
                           z3="1.84199"
                           zFract="0.25432984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.98336"
                           xFract="0.27384928"
                           y3="1.88767"
                           yFract="0.26063704"
                           z3="7.23324"
                           zFract="0.99871813"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14018"
                           xFract="0.98586901"
                           y3="0.01509"
                           yFract="0.00208353"
                           z3="3.6296"
                           zFract="0.50115126"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02242"
                           xFract="0.00309561"
                           y3="1.71533"
                           yFract="0.23684147"
                           z3="5.55801"
                           zFract="0.7674134"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77757"
                           xFract="0.24543515"
                           y3="7.16752"
                           yFract="0.98964394"
                           z3="5.42708"
                           zFract="0.74933545"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81302"
                           xFract="0.25032986"
                           y3="1.79603"
                           yFract="0.24798399"
                           z3="3.64645"
                           zFract="0.50347779"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03702"
                           xFract="0.00511148"
                           y3="3.46887"
                           yFract="0.47895872"
                           z3="0.0190"
                           zFract="0.00262339"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02498"
                           xFract="0.00344907"
                           y3="5.44977"
                           yFract="0.75246834"
                           z3="1.79593"
                           zFract="0.24797018"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84773"
                           xFract="0.25512239"
                           y3="3.55522"
                           yFract="0.49088136"
                           z3="1.69146"
                           zFract="0.23354565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80088"
                           xFract="0.24865365"
                           y3="5.38272"
                           yFract="0.74321052"
                           z3="0.08047"
                           zFract="0.01111077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07665"
                           xFract="0.01058333"
                           y3="3.63498"
                           yFract="0.50189409"
                           z3="3.66939"
                           zFract="0.5066452"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20445"
                           xFract="0.99474299"
                           y3="5.46203"
                           yFract="0.75416112"
                           z3="5.32808"
                           zFract="0.73566618"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79438"
                           xFract="0.24775617"
                           y3="3.75989"
                           yFract="0.51914084"
                           z3="5.45473"
                           zFract="0.75315318"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82335"
                           xFract="0.25175616"
                           y3="5.3615"
                           yFract="0.7402806"
                           z3="3.53727"
                           zFract="0.48840294"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59333"
                           xFract="0.49614333"
                           y3="0.00303"
                           yFract="0.00041836"
                           z3="7.24098"
                           zFract="0.99978681"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76385"
                           xFract="0.51968761"
                           y3="1.80784"
                           yFract="0.24961464"
                           z3="1.92101"
                           zFract="0.26524041"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47752"
                           xFract="0.75629988"
                           y3="7.1168"
                           yFract="0.98264086"
                           z3="1.84704"
                           zFract="0.25502711"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36438"
                           xFract="0.74067825"
                           y3="1.89965"
                           yFract="0.26229116"
                           z3="7.15176"
                           zFract="0.9874679"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51672"
                           xFract="0.48556553"
                           y3="0.04091"
                           yFract="0.00564858"
                           z3="3.69966"
                           zFract="0.51082468"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59871"
                           xFract="0.49688617"
                           y3="1.99483"
                           yFract="0.27543298"
                           z3="5.31377"
                           zFract="0.73369035"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34022"
                           xFract="0.7373424"
                           y3="7.15349"
                           yFract="0.98770677"
                           z3="5.60469"
                           zFract="0.77385867"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48587"
                           xFract="0.75745279"
                           y3="1.78876"
                           yFract="0.2469802"
                           z3="3.7827"
                           zFract="0.5222903"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69506"
                           xFract="0.51018954"
                           y3="3.64754"
                           yFract="0.50362829"
                           z3="0.0161"
                           zFract="0.00222298"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5902"
                           xFract="0.49571116"
                           y3="5.54801"
                           yFract="0.76603267"
                           z3="1.80317"
                           zFract="0.24896983"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56645"
                           xFract="0.76857874"
                           y3="3.65728"
                           yFract="0.50497313"
                           z3="1.78437"
                           zFract="0.24637405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42566"
                           xFract="0.74913939"
                           y3="5.3675"
                           yFract="0.74110904"
                           z3="7.19602"
                           zFract="0.99357903"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57006"
                           xFract="0.49293037"
                           y3="3.6333"
                           yFract="0.50166213"
                           z3="3.51591"
                           zFract="0.48545369"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57505"
                           xFract="0.49361935"
                           y3="5.45158"
                           yFract="0.75271825"
                           z3="5.3556"
                           zFract="0.73946597"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33476"
                           xFract="0.73658852"
                           y3="3.71076"
                           yFract="0.51235729"
                           z3="5.27284"
                           zFract="0.72803901"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34854"
                           xFract="0.73849117"
                           y3="5.53793"
                           yFract="0.76464089"
                           z3="3.61848"
                           zFract="0.49961588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s9;s8s9s10;s9s10s11;s8s10s11;;s4s8s13;s7s10s11s13s15;s4;s3s8s11;s1;s17;s3s8s18;s4s8s15s20s21;s14;s2s5s18s21s22;s11s12s18;s11s12s16s19s25;s2s18s25;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s14s20s22s24s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.401">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22218"
                           xFract="0.99719103"
                           y3="7.14554"
                           yFract="0.98660909"
                           z3="0.06761"
                           zFract="0.00933514"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22029"
                           xFract="0.99693008"
                           y3="1.65785"
                           yFract="0.22890501"
                           z3="1.78023"
                           zFract="0.24580243"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84637"
                           xFract="0.25493461"
                           y3="0.06865"
                           yFract="0.00947874"
                           z3="1.84503"
                           zFract="0.25474959"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96572"
                           xFract="0.27141367"
                           y3="1.88211"
                           yFract="0.25986935"
                           z3="7.23126"
                           zFract="0.99844474"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13661"
                           xFract="0.98537609"
                           y3="0.02182"
                           yFract="0.00301276"
                           z3="3.63889"
                           zFract="0.50243396"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01939"
                           xFract="0.00267724"
                           y3="1.71203"
                           yFract="0.23638582"
                           z3="5.56104"
                           zFract="0.76783177"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77157"
                           xFract="0.24460671"
                           y3="7.16374"
                           yFract="0.98912202"
                           z3="5.4235"
                           zFract="0.74884115"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8180"
                           xFract="0.25101746"
                           y3="1.79954"
                           yFract="0.24846863"
                           z3="3.64692"
                           zFract="0.50354269"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03329"
                           xFract="0.00459646"
                           y3="3.4609"
                           yFract="0.47785827"
                           z3="0.02561"
                           zFract="0.00353606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02029"
                           xFract="0.00280151"
                           y3="5.44019"
                           yFract="0.7511456"
                           z3="1.79553"
                           zFract="0.24791495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85243"
                           xFract="0.25577133"
                           y3="3.55073"
                           yFract="0.49026141"
                           z3="1.68472"
                           zFract="0.23261504"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80149"
                           xFract="0.24873787"
                           y3="5.39011"
                           yFract="0.74423088"
                           z3="0.07405"
                           zFract="0.01022434"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08157"
                           xFract="0.01126265"
                           y3="3.62731"
                           yFract="0.50083507"
                           z3="3.67503"
                           zFract="0.50742393"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20571"
                           xFract="0.99491697"
                           y3="5.4685"
                           yFract="0.75505445"
                           z3="5.33202"
                           zFract="0.73621019"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78739"
                           xFract="0.24679104"
                           y3="3.77582"
                           yFract="0.52134035"
                           z3="5.45567"
                           zFract="0.75328297"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82254"
                           xFract="0.25164432"
                           y3="5.36485"
                           yFract="0.74074314"
                           z3="3.53339"
                           zFract="0.48786721"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57945"
                           xFract="0.49422687"
                           y3="7.23893"
                           yFract="0.99950376"
                           z3="7.23626"
                           zFract="0.99913511"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76027"
                           xFract="0.51919331"
                           y3="1.81001"
                           yFract="0.24991426"
                           z3="1.92342"
                           zFract="0.26557316"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49545"
                           xFract="0.75877553"
                           y3="7.1141"
                           yFract="0.98226806"
                           z3="1.85195"
                           zFract="0.25570506"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36546"
                           xFract="0.74082737"
                           y3="1.90689"
                           yFract="0.26329081"
                           z3="7.15604"
                           zFract="0.98805886"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52181"
                           xFract="0.48626832"
                           y3="0.03945"
                           yFract="0.005447"
                           z3="3.70697"
                           zFract="0.511834"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60834"
                           xFract="0.49821582"
                           y3="1.99461"
                           yFract="0.27540261"
                           z3="5.29755"
                           zFract="0.7314508"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32907"
                           xFract="0.73580288"
                           y3="7.14897"
                           yFract="0.98708268"
                           z3="5.59259"
                           zFract="0.77218798"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49037"
                           xFract="0.75807412"
                           y3="1.77817"
                           yFract="0.245518"
                           z3="3.79607"
                           zFract="0.52413634"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70069"
                           xFract="0.51096689"
                           y3="3.64477"
                           yFract="0.50324583"
                           z3="0.00979"
                           zFract="0.00135174"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5991"
                           xFract="0.49694002"
                           y3="5.55603"
                           yFract="0.76714002"
                           z3="1.81148"
                           zFract="0.25011722"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56405"
                           xFract="0.76824737"
                           y3="3.66107"
                           yFract="0.50549643"
                           z3="1.77911"
                           zFract="0.24564779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42258"
                           xFract="0.74871412"
                           y3="5.35564"
                           yFract="0.73947149"
                           z3="7.1953"
                           zFract="0.99347962"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57265"
                           xFract="0.49328798"
                           y3="3.63737"
                           yFract="0.50222409"
                           z3="3.51196"
                           zFract="0.4849083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59682"
                           xFract="0.49662521"
                           y3="5.43991"
                           yFract="0.75110693"
                           z3="5.34493"
                           zFract="0.73799272"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32476"
                           xFract="0.73520778"
                           y3="3.71312"
                           yFract="0.51268315"
                           z3="5.27771"
                           zFract="0.72871143"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34468"
                           xFract="0.7379582"
                           y3="5.55421"
                           yFract="0.76688873"
                           z3="3.61874"
                           zFract="0.49965178"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s9;s8s9s10;s9s10s11;s6s8s10s11;;s4s8s13;s7s10s11s13s15;s7;s3s8s11;s1;;s3s8s18;s4s8s15s20s21;s14s17;s2s5s18s21s22;s11s12s18;s11s12s16s19s25;s2s18s25;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s14s20s22s24s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.402">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22379"
                           xFract="0.99741333"
                           y3="7.15168"
                           yFract="0.98745686"
                           z3="0.06894"
                           zFract="0.00951878"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21617"
                           xFract="0.99636121"
                           y3="1.65679"
                           yFract="0.22875865"
                           z3="1.78279"
                           zFract="0.2461559"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84973"
                           xFract="0.25539853"
                           y3="0.07259"
                           yFract="0.01002275"
                           z3="1.8479"
                           zFract="0.25514586"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94721"
                           xFract="0.26885793"
                           y3="1.87545"
                           yFract="0.25894978"
                           z3="7.22882"
                           zFract="0.99810784"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13408"
                           xFract="0.98502677"
                           y3="0.02852"
                           yFract="0.00393785"
                           z3="3.64871"
                           zFract="0.50378984"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01647"
                           xFract="0.00227407"
                           y3="1.70894"
                           yFract="0.23595918"
                           z3="5.56355"
                           zFract="0.76817833"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76543"
                           xFract="0.24375894"
                           y3="7.16022"
                           yFract="0.98863601"
                           z3="5.42018"
                           zFract="0.74838275"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82235"
                           xFract="0.25161808"
                           y3="1.80348"
                           yFract="0.24901264"
                           z3="3.64731"
                           zFract="0.50359654"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02926"
                           xFract="0.00404003"
                           y3="3.45383"
                           yFract="0.47688209"
                           z3="0.03192"
                           zFract="0.0044073"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01571"
                           xFract="0.00216913"
                           y3="5.42981"
                           yFract="0.74971239"
                           z3="1.79556"
                           zFract="0.2479191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85699"
                           xFract="0.25640095"
                           y3="3.54629"
                           yFract="0.48964836"
                           z3="1.67904"
                           zFract="0.23183078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80216"
                           xFract="0.24883038"
                           y3="5.39816"
                           yFract="0.74534237"
                           z3="0.06695"
                           zFract="0.00924401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08599"
                           xFract="0.01187293"
                           y3="3.61895"
                           yFract="0.49968077"
                           z3="3.68025"
                           zFract="0.50814467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20699"
                           xFract="0.9950937"
                           y3="5.47486"
                           yFract="0.7559326"
                           z3="5.33681"
                           zFract="0.73687157"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78029"
                           xFract="0.24581071"
                           y3="3.79119"
                           yFract="0.52346254"
                           z3="5.45668"
                           zFract="0.75342243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8214"
                           xFract="0.25148691"
                           y3="5.36897"
                           yFract="0.74131201"
                           z3="3.52951"
                           zFract="0.48733149"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56526"
                           xFract="0.49226761"
                           y3="7.23236"
                           yFract="0.99859662"
                           z3="7.23153"
                           zFract="0.99848202"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75653"
                           xFract="0.51867691"
                           y3="1.81192"
                           yFract="0.25017798"
                           z3="1.92522"
                           zFract="0.26582169"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51288"
                           xFract="0.76118215"
                           y3="7.11258"
                           yFract="0.98205819"
                           z3="1.85613"
                           zFract="0.2562822"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36666"
                           xFract="0.74099306"
                           y3="1.91346"
                           yFract="0.26419795"
                           z3="7.16081"
                           zFract="0.98871747"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52779"
                           xFract="0.487094"
                           y3="0.03797"
                           yFract="0.00524265"
                           z3="3.7141"
                           zFract="0.51281846"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61779"
                           xFract="0.49952061"
                           y3="1.99332"
                           yFract="0.27522449"
                           z3="5.28202"
                           zFract="0.72930652"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.31825"
                           xFract="0.73430892"
                           y3="7.14536"
                           yFract="0.98658423"
                           z3="5.57926"
                           zFract="0.77034746"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49496"
                           xFract="0.75870788"
                           y3="1.76742"
                           yFract="0.24403371"
                           z3="3.80874"
                           zFract="0.52588573"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7060"
                           xFract="0.51170006"
                           y3="3.64227"
                           yFract="0.50290065"
                           z3="0.00339"
                           zFract="0.00046807"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60844"
                           xFract="0.49822962"
                           y3="5.56339"
                           yFract="0.76815624"
                           z3="1.81987"
                           zFract="0.25127566"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56092"
                           xFract="0.7678152"
                           y3="3.66461"
                           yFract="0.50598521"
                           z3="1.77454"
                           zFract="0.24501679"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41971"
                           xFract="0.74831785"
                           y3="5.34351"
                           yFract="0.73779666"
                           z3="7.19497"
                           zFract="0.99343406"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57567"
                           xFract="0.49370496"
                           y3="3.64192"
                           yFract="0.50285232"
                           z3="3.50778"
                           zFract="0.48433115"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61872"
                           xFract="0.49964902"
                           y3="5.42779"
                           yFract="0.74943348"
                           z3="5.33476"
                           zFract="0.73658852"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31565"
                           xFract="0.73394993"
                           y3="3.71541"
                           yFract="0.51299934"
                           z3="5.28337"
                           zFract="0.72949292"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3411"
                           xFract="0.7374639"
                           y3="5.5699"
                           yFract="0.7690551"
                           z3="3.61898"
                           zFract="0.49968492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s9;s8s9s10;s9s10s11;s6s8s10s11;;s4s8s13;s7s10s11s13s15;s7;s3s8s11;s1;;s3s8s18;s4s8s15s20s21;s14s17;s2s5s18s21s22;s11s12s18;s11s12s16s19s25;s2s18s25;s14s17s23;s8s11s15s16s18s22s26s27;s7s15s16s17s23s28s29;s14s20s22s24s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.403">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22568"
                           xFract="0.99767429"
                           y3="7.15831"
                           yFract="0.98837229"
                           z3="0.06953"
                           zFract="0.00960024"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2119"
                           xFract="0.99577164"
                           y3="1.65686"
                           yFract="0.22876831"
                           z3="1.78568"
                           zFract="0.24655493"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85292"
                           xFract="0.25583899"
                           y3="0.07639"
                           yFract="0.01054743"
                           z3="1.85061"
                           zFract="0.25552004"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92809"
                           xFract="0.26621796"
                           y3="1.86775"
                           yFract="0.25788662"
                           z3="7.22589"
                           zFract="0.99770329"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13272"
                           xFract="0.98483899"
                           y3="0.03508"
                           yFract="0.00484362"
                           z3="3.65893"
                           zFract="0.50520095"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0137"
                           xFract="0.00189161"
                           y3="1.7061"
                           yFract="0.23556705"
                           z3="5.56553"
                           zFract="0.76845172"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75929"
                           xFract="0.24291117"
                           y3="7.1570"
                           yFract="0.98819141"
                           z3="5.41712"
                           zFract="0.74796024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82602"
                           xFract="0.25212481"
                           y3="1.80781"
                           yFract="0.24961049"
                           z3="3.64764"
                           zFract="0.5036421"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02503"
                           xFract="0.00345598"
                           y3="3.44781"
                           yFract="0.47605089"
                           z3="0.03785"
                           zFract="0.00522608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01138"
                           xFract="0.00157128"
                           y3="5.41875"
                           yFract="0.7481853"
                           z3="1.79601"
                           zFract="0.24798123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86138"
                           xFract="0.25700709"
                           y3="3.54202"
                           yFract="0.48905879"
                           z3="1.67447"
                           zFract="0.23119979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80289"
                           xFract="0.24893117"
                           y3="5.40675"
                           yFract="0.74652842"
                           z3="0.05931"
                           zFract="0.00818913"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0898"
                           xFract="0.01239899"
                           y3="3.61002"
                           yFract="0.49844778"
                           z3="3.68497"
                           zFract="0.50879638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20819"
                           xFract="0.99525939"
                           y3="5.4810"
                           yFract="0.75678037"
                           z3="5.34239"
                           zFract="0.73764202"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77323"
                           xFract="0.24483592"
                           y3="3.80578"
                           yFract="0.52547703"
                           z3="5.45777"
                           zFract="0.75357293"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81991"
                           xFract="0.25128118"
                           y3="5.37382"
                           yFract="0.74198166"
                           z3="3.52566"
                           zFract="0.48679991"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55097"
                           xFract="0.49029454"
                           y3="7.22594"
                           yFract="0.99771019"
                           z3="7.22681"
                           zFract="0.99783031"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75272"
                           xFract="0.51815085"
                           y3="1.81349"
                           yFract="0.25039475"
                           z3="1.92637"
                           zFract="0.26598048"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52955"
                           xFract="0.76348384"
                           y3="7.11233"
                           yFract="0.98202367"
                           z3="1.85941"
                           zFract="0.25673508"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36794"
                           xFract="0.74116979"
                           y3="1.91915"
                           yFract="0.26498359"
                           z3="7.16601"
                           zFract="0.98943545"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53455"
                           xFract="0.48802738"
                           y3="0.03651"
                           yFract="0.00504106"
                           z3="3.72091"
                           zFract="0.51375874"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62682"
                           xFract="0.50076741"
                           y3="1.99098"
                           yFract="0.2749014"
                           z3="5.2675"
                           zFract="0.7273017"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.30793"
                           xFract="0.73288401"
                           y3="7.14275"
                           yFract="0.98622386"
                           z3="5.56506"
                           zFract="0.76838682"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49961"
                           xFract="0.75934992"
                           y3="1.75672"
                           yFract="0.24255632"
                           z3="3.82048"
                           zFract="0.52750671"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71074"
                           xFract="0.51235453"
                           y3="3.64001"
                           yFract="0.5025886"
                           z3="7.23949"
                           zFract="0.99958109"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6181"
                           xFract="0.49956341"
                           y3="5.56999"
                           yFract="0.76906752"
                           z3="1.82818"
                           zFract="0.25242305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55706"
                           xFract="0.76728223"
                           y3="3.66783"
                           yFract="0.5064298"
                           z3="1.77081"
                           zFract="0.24450178"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41715"
                           xFract="0.74796438"
                           y3="5.33142"
                           yFract="0.73612735"
                           z3="7.19499"
                           zFract="0.99343682"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57911"
                           xFract="0.49417993"
                           y3="3.64691"
                           yFract="0.50354131"
                           z3="3.50336"
                           zFract="0.48372087"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64026"
                           xFract="0.50262312"
                           y3="5.41542"
                           yFract="0.74772552"
                           z3="5.32527"
                           zFract="0.7352782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30774"
                           xFract="0.73285777"
                           y3="3.71755"
                           yFract="0.51329481"
                           z3="5.28966"
                           zFract="0.7303614"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33798"
                           xFract="0.73703311"
                           y3="5.58467"
                           yFract="0.77109444"
                           z3="3.61921"
                           zFract="0.49971667"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s9;s8s9s10;s9s10s11;s6s8s10s11;;s4s13;s7s10s11s13s15;s7;s3s8s11;s1;;s3s8s18;s4s8s15s20s21;s14s17;s2s5s18s21s22;s4s15s20s22;s11s12s16s19;s2s18;s14s17s23s25;s8s11s15s16s18s22s26s27;s7s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.404">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22779"
                           xFract="0.99796563"
                           y3="7.1653"
                           yFract="0.98933742"
                           z3="0.06939"
                           zFract="0.00958091"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20756"
                           xFract="0.9951724"
                           y3="1.65808"
                           yFract="0.22893676"
                           z3="1.78894"
                           zFract="0.24700505"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85586"
                           xFract="0.25624492"
                           y3="0.07999"
                           yFract="0.01104449"
                           z3="1.85315"
                           zFract="0.25587074"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90864"
                           xFract="0.26353244"
                           y3="1.8591"
                           yFract="0.25669228"
                           z3="7.22245"
                           zFract="0.99722831"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1327"
                           xFract="0.98483623"
                           y3="0.04136"
                           yFract="0.00571072"
                           z3="3.66943"
                           zFract="0.50665072"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01108"
                           xFract="0.00152985"
                           y3="1.7036"
                           yFract="0.23522186"
                           z3="5.56696"
                           zFract="0.76864916"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75331"
                           xFract="0.24208549"
                           y3="7.15411"
                           yFract="0.98779238"
                           z3="5.41432"
                           zFract="0.74757364"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82898"
                           xFract="0.25253351"
                           y3="1.81248"
                           yFract="0.2502553"
                           z3="3.6479"
                           zFract="0.503678"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02066"
                           xFract="0.0028526"
                           y3="3.44297"
                           yFract="0.47538262"
                           z3="0.0433"
                           zFract="0.00597858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00742"
                           xFract="0.0010245"
                           y3="5.40715"
                           yFract="0.74658365"
                           z3="1.79686"
                           zFract="0.24809859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86557"
                           xFract="0.25758562"
                           y3="3.53801"
                           yFract="0.48850511"
                           z3="1.67103"
                           zFract="0.23072481"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80366"
                           xFract="0.24903749"
                           y3="5.41573"
                           yFract="0.74776832"
                           z3="0.05132"
                           zFract="0.00708593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09291"
                           xFract="0.0128284"
                           y3="3.60063"
                           yFract="0.49715127"
                           z3="3.68916"
                           zFract="0.50937491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20922"
                           xFract="0.9954016"
                           y3="5.48684"
                           yFract="0.75758672"
                           z3="5.34869"
                           zFract="0.73851188"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76635"
                           xFract="0.24388597"
                           y3="3.81939"
                           yFract="0.52735621"
                           z3="5.45895"
                           zFract="0.75373585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81808"
                           xFract="0.25102851"
                           y3="5.37933"
                           yFract="0.74274245"
                           z3="3.52186"
                           zFract="0.48627523"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53681"
                           xFract="0.48833942"
                           y3="7.21978"
                           yFract="0.99685966"
                           z3="7.22213"
                           zFract="0.99718413"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74892"
                           xFract="0.51762618"
                           y3="1.81467"
                           yFract="0.25055768"
                           z3="1.92685"
                           zFract="0.26604675"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54522"
                           xFract="0.76564745"
                           y3="7.11341"
                           yFract="0.98217279"
                           z3="1.86167"
                           zFract="0.25704713"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36924"
                           xFract="0.74134929"
                           y3="1.92377"
                           yFract="0.26562149"
                           z3="7.17156"
                           zFract="0.99020176"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5419"
                           xFract="0.48904222"
                           y3="0.03515"
                           yFract="0.00485328"
                           z3="3.72728"
                           zFract="0.51463827"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63523"
                           xFract="0.50192861"
                           y3="1.98764"
                           yFract="0.27444024"
                           z3="5.25427"
                           zFract="0.72547499"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.29825"
                           xFract="0.73154746"
                           y3="7.14122"
                           yFract="0.98601261"
                           z3="5.55035"
                           zFract="0.76635576"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50425"
                           xFract="0.75999058"
                           y3="1.74628"
                           yFract="0.24111484"
                           z3="3.83107"
                           zFract="0.52896891"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71469"
                           xFract="0.51289992"
                           y3="3.63794"
                           yFract="0.50230279"
                           z3="7.23314"
                           zFract="0.99870432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62792"
                           xFract="0.50091929"
                           y3="5.57579"
                           yFract="0.76986835"
                           z3="1.83624"
                           zFract="0.25353592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55246"
                           xFract="0.7666471"
                           y3="3.67064"
                           yFract="0.50681779"
                           z3="1.76808"
                           zFract="0.24412484"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41499"
                           xFract="0.74766615"
                           y3="5.31968"
                           yFract="0.73450637"
                           z3="7.19538"
                           zFract="0.99349067"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58294"
                           xFract="0.49470875"
                           y3="3.6523"
                           yFract="0.50428552"
                           z3="3.49873"
                           zFract="0.48308159"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66097"
                           xFract="0.50548262"
                           y3="5.40296"
                           yFract="0.74600512"
                           z3="5.3166"
                           zFract="0.7340811"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30129"
                           xFract="0.7319672"
                           y3="3.71941"
                           yFract="0.51355163"
                           z3="5.29643"
                           zFract="0.73129616"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3355"
                           xFract="0.73669069"
                           y3="5.59823"
                           yFract="0.77296672"
                           z3="3.6194"
                           zFract="0.49974291"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s9;s8s9s10;s9s10s11;s6s8s10s11;;s4s13;s7s10s11s13s15;s7;s3s8s11;s1;;s3s8s18;s4s8s15s20s21;s14s17;s2s5s18s21s22;s4s15s20s22;s12s16s19;s2s18;s14s17s23s25;s8s11s15s16s18s22s26s27;s7s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.405">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23007"
                           xFract="0.99828043"
                           y3="7.17253"
                           yFract="0.99033569"
                           z3="0.06852"
                           zFract="0.00946079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2032"
                           xFract="0.9945704"
                           y3="1.66048"
                           yFract="0.22926814"
                           z3="1.79259"
                           zFract="0.24750902"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85852"
                           xFract="0.2566122"
                           y3="0.08334"
                           yFract="0.01150704"
                           z3="1.85552"
                           zFract="0.25619798"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88913"
                           xFract="0.26083862"
                           y3="1.8496"
                           yFract="0.25538058"
                           z3="7.21851"
                           zFract="0.99668431"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1341"
                           xFract="0.98502953"
                           y3="0.04725"
                           yFract="0.00652397"
                           z3="3.68006"
                           zFract="0.50811844"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00865"
                           xFract="0.00119434"
                           y3="1.70149"
                           yFract="0.23493053"
                           z3="5.56785"
                           zFract="0.76877205"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74761"
                           xFract="0.24129848"
                           y3="7.15158"
                           yFract="0.98744305"
                           z3="5.41177"
                           zFract="0.74722155"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8312"
                           xFract="0.25284003"
                           y3="1.81742"
                           yFract="0.25093738"
                           z3="3.64811"
                           zFract="0.50370699"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01626"
                           xFract="0.00224507"
                           y3="3.4394"
                           yFract="0.47488969"
                           z3="0.04821"
                           zFract="0.00665652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00392"
                           xFract="0.00054125"
                           y3="5.39513"
                           yFract="0.74492401"
                           z3="1.79806"
                           zFract="0.24826428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86955"
                           xFract="0.25813515"
                           y3="3.53435"
                           yFract="0.48799976"
                           z3="1.66869"
                           zFract="0.23040172"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80446"
                           xFract="0.24914795"
                           y3="5.42499"
                           yFract="0.74904688"
                           z3="0.04317"
                           zFract="0.00596063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09526"
                           xFract="0.01315287"
                           y3="3.59092"
                           yFract="0.49581058"
                           z3="3.69277"
                           zFract="0.50987335"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20997"
                           xFract="0.99550516"
                           y3="5.49227"
                           yFract="0.75833646"
                           z3="5.35562"
                           zFract="0.73946873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75977"
                           xFract="0.24297745"
                           y3="3.83183"
                           yFract="0.52907384"
                           z3="5.46022"
                           zFract="0.75391121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81593"
                           xFract="0.25073165"
                           y3="5.38543"
                           yFract="0.7435847"
                           z3="3.51817"
                           zFract="0.48576574"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.52299"
                           xFract="0.48643125"
                           y3="7.21393"
                           yFract="0.99605193"
                           z3="7.21749"
                           zFract="0.99654347"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74518"
                           xFract="0.51710978"
                           y3="1.81542"
                           yFract="0.25066123"
                           z3="1.92665"
                           zFract="0.26601914"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55968"
                           xFract="0.76764399"
                           y3="7.11582"
                           yFract="0.98250555"
                           z3="1.8628"
                           zFract="0.25720315"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37051"
                           xFract="0.74152464"
                           y3="1.92716"
                           yFract="0.26608956"
                           z3="7.17738"
                           zFract="0.99100535"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54966"
                           xFract="0.49011367"
                           y3="0.03392"
                           yFract="0.00468345"
                           z3="3.73311"
                           zFract="0.51544323"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64281"
                           xFract="0.50297521"
                           y3="1.98336"
                           yFract="0.27384928"
                           z3="5.24257"
                           zFract="0.72385953"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28936"
                           xFract="0.73031998"
                           y3="7.14081"
                           yFract="0.985956"
                           z3="5.5355"
                           zFract="0.76430537"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50885"
                           xFract="0.76062572"
                           y3="1.7363"
                           yFract="0.23973687"
                           z3="3.84032"
                           zFract="0.53024609"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71764"
                           xFract="0.51330724"
                           y3="3.63602"
                           yFract="0.50203769"
                           z3="7.22694"
                           zFract="0.99784826"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63778"
                           xFract="0.5022807"
                           y3="5.58076"
                           yFract="0.77055457"
                           z3="1.84392"
                           zFract="0.25459633"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54712"
                           xFract="0.76590979"
                           y3="3.67298"
                           yFract="0.50714088"
                           z3="1.76644"
                           zFract="0.2438984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41329"
                           xFract="0.74743142"
                           y3="5.30856"
                           yFract="0.73297099"
                           z3="7.19609"
                           zFract="0.9935887"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5871"
                           xFract="0.49528314"
                           y3="3.65805"
                           yFract="0.50507944"
                           z3="3.4939"
                           zFract="0.48241469"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68039"
                           xFract="0.508164"
                           y3="5.39061"
                           yFract="0.74429992"
                           z3="5.3089"
                           zFract="0.73301794"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29657"
                           xFract="0.73131549"
                           y3="3.72087"
                           yFract="0.51375322"
                           z3="5.30352"
                           zFract="0.7322751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33384"
                           xFract="0.73646149"
                           y3="5.61033"
                           yFract="0.77463741"
                           z3="3.61952"
                           zFract="0.49975948"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s9;s8s9s10;s9s10s11;s6s8s10;;s4s13;s7s10s11s13s15;s7;s3s8s11;s1;;s3s8s18;s4s8s15s20s21;s14s17;s2s5s18s21s22;s4s15s20s22;s12s16s19;s2s18;s14s17s23s25;s8s11s15s16s18s22s26s27;s7s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.406">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23246"
                           xFract="0.99861043"
                           y3="7.17989"
                           yFract="0.99135191"
                           z3="0.06698"
                           zFract="0.00924816"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19891"
                           xFract="0.99397807"
                           y3="1.66407"
                           yFract="0.22976382"
                           z3="1.79665"
                           zFract="0.2480696"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86085"
                           xFract="0.25693391"
                           y3="0.08639"
                           yFract="0.01192816"
                           z3="1.85774"
                           zFract="0.2565045"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86978"
                           xFract="0.2581669"
                           y3="1.83936"
                           yFract="0.25396671"
                           z3="7.2141"
                           zFract="0.9960754"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.13701"
                           xFract="0.98543132"
                           y3="0.05263"
                           yFract="0.0072668"
                           z3="3.6907"
                           zFract="0.50958754"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00641"
                           xFract="0.00088505"
                           y3="1.69984"
                           yFract="0.23470271"
                           z3="5.56819"
                           zFract="0.76881899"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74233"
                           xFract="0.24056945"
                           y3="7.14944"
                           yFract="0.98714757"
                           z3="5.40945"
                           zFract="0.74690122"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8327"
                           xFract="0.25304714"
                           y3="1.82257"
                           yFract="0.25164846"
                           z3="3.64827"
                           zFract="0.50372909"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01188"
                           xFract="0.00164031"
                           y3="3.43717"
                           yFract="0.47458179"
                           z3="0.05251"
                           zFract="0.00725023"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00097"
                           xFract="0.00013393"
                           y3="5.38283"
                           yFract="0.7432257"
                           z3="1.79959"
                           zFract="0.24847553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87328"
                           xFract="0.25865016"
                           y3="3.5311"
                           yFract="0.48755103"
                           z3="1.66742"
                           zFract="0.23022637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80529"
                           xFract="0.24926255"
                           y3="5.43438"
                           yFract="0.75034339"
                           z3="0.03503"
                           zFract="0.00483671"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09678"
                           xFract="0.01336274"
                           y3="3.58102"
                           yFract="0.49444365"
                           z3="3.69579"
                           zFract="0.51029034"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21036"
                           xFract="0.99555901"
                           y3="5.49722"
                           yFract="0.75901992"
                           z3="5.36311"
                           zFract="0.7405029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75361"
                           xFract="0.24212692"
                           y3="3.84298"
                           yFract="0.53061336"
                           z3="5.46157"
                           zFract="0.7540976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81345"
                           xFract="0.25038923"
                           y3="5.39204"
                           yFract="0.74449736"
                           z3="3.5146"
                           zFract="0.48527281"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.50971"
                           xFract="0.48459763"
                           y3="7.2085"
                           yFract="0.99530219"
                           z3="7.2129"
                           zFract="0.99590971"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74157"
                           xFract="0.51661134"
                           y3="1.81569"
                           yFract="0.25069851"
                           z3="1.92575"
                           zFract="0.26589487"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57282"
                           xFract="0.76945827"
                           y3="7.11955"
                           yFract="0.98302056"
                           z3="1.86274"
                           zFract="0.25719487"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3717"
                           xFract="0.74168895"
                           y3="1.9292"
                           yFract="0.26637123"
                           z3="7.1834"
                           zFract="0.99183655"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55763"
                           xFract="0.49121411"
                           y3="0.03288"
                           yFract="0.00453985"
                           z3="3.73827"
                           zFract="0.51615569"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64942"
                           xFract="0.50388787"
                           y3="1.97825"
                           yFract="0.27314373"
                           z3="5.2326"
                           zFract="0.72248294"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28134"
                           xFract="0.72921263"
                           y3="7.14153"
                           yFract="0.98605541"
                           z3="5.52086"
                           zFract="0.76228398"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51336"
                           xFract="0.76124843"
                           y3="1.72699"
                           yFract="0.2384514"
                           z3="3.84807"
                           zFract="0.53131615"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7194"
                           xFract="0.51355025"
                           y3="3.63422"
                           yFract="0.50178916"
                           z3="7.22096"
                           zFract="0.99702258"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64755"
                           xFract="0.50362967"
                           y3="5.5849"
                           yFract="0.7711262"
                           z3="1.85107"
                           zFract="0.25558355"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54104"
                           xFract="0.7650703"
                           y3="3.6748"
                           yFract="0.50739217"
                           z3="1.76599"
                           zFract="0.24383626"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41213"
                           xFract="0.74727126"
                           y3="5.29831"
                           yFract="0.73155574"
                           z3="7.19713"
                           zFract="0.9937323"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59156"
                           xFract="0.49589894"
                           y3="3.66408"
                           yFract="0.50591203"
                           z3="3.4889"
                           zFract="0.48172433"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69813"
                           xFract="0.51061343"
                           y3="5.37855"
                           yFract="0.74263475"
                           z3="5.30228"
                           zFract="0.73210389"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29378"
                           xFract="0.73093027"
                           y3="3.72177"
                           yFract="0.51387748"
                           z3="5.31078"
                           zFract="0.73327751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33316"
                           xFract="0.7363676"
                           y3="5.62078"
                           yFract="0.77608027"
                           z3="3.61953"
                           zFract="0.49976086"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s9;s8s9s10;s9s10s11;s6s8s10;;s4s13;s7s10s11s13s15;s7;s3s8s11;s1;;s3s8s18;s4s8s15s20s21;s14s17;s2s5s18s21s22;s4s15s20s22;s12s16s19;s2s18;s14s23s25;s8s11s16s18s22s26s27;s7s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s14s19s23s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.407">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23491"
                           xFract="0.99894871"
                           y3="7.18727"
                           yFract="0.99237089"
                           z3="0.06482"
                           zFract="0.00894992"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19473"
                           xFract="0.99340092"
                           y3="1.66885"
                           yFract="0.23042381"
                           z3="1.80113"
                           zFract="0.24868816"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86281"
                           xFract="0.25720453"
                           y3="0.08913"
                           yFract="0.01230648"
                           z3="1.85981"
                           zFract="0.25679031"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85079"
                           xFract="0.25554489"
                           y3="1.8285"
                           yFract="0.25246723"
                           z3="7.20925"
                           zFract="0.99540575"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14144"
                           xFract="0.98604299"
                           y3="0.05741"
                           yFract="0.00792679"
                           z3="3.7012"
                           zFract="0.51103731"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00435"
                           xFract="0.00060062"
                           y3="1.6987"
                           yFract="0.2345453"
                           z3="5.56799"
                           zFract="0.76879138"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73759"
                           xFract="0.23991498"
                           y3="7.14773"
                           yFract="0.98691147"
                           z3="5.40731"
                           zFract="0.74660574"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83351"
                           xFract="0.25315898"
                           y3="1.82789"
                           yFract="0.25238301"
                           z3="3.6484"
                           zFract="0.50374704"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0076"
                           xFract="0.00104936"
                           y3="3.43633"
                           yFract="0.47446581"
                           z3="0.05617"
                           zFract="0.00775558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24116"
                           xFract="0.99981167"
                           y3="5.37037"
                           yFract="0.74150531"
                           z3="1.80139"
                           zFract="0.24872406"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87676"
                           xFract="0.25913066"
                           y3="3.52831"
                           yFract="0.4871658"
                           z3="1.66716"
                           zFract="0.23019047"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80611"
                           xFract="0.24937577"
                           y3="5.44377"
                           yFract="0.7516399"
                           z3="0.02705"
                           zFract="0.00373489"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09745"
                           xFract="0.01345525"
                           y3="3.57103"
                           yFract="0.4930643"
                           z3="3.69821"
                           zFract="0.51062447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21032"
                           xFract="0.99555348"
                           y3="5.50162"
                           yFract="0.75962744"
                           z3="5.37108"
                           zFract="0.74160334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74796"
                           xFract="0.2413468"
                           y3="3.85272"
                           yFract="0.5319582"
                           z3="5.46297"
                           zFract="0.75429091"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81068"
                           xFract="0.25000677"
                           y3="5.39909"
                           yFract="0.74547078"
                           z3="3.51119"
                           zFract="0.48480198"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.49714"
                           xFract="0.48286205"
                           y3="7.20353"
                           yFract="0.99461597"
                           z3="7.20834"
                           zFract="0.9952801"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73812"
                           xFract="0.51613498"
                           y3="1.81548"
                           yFract="0.25066952"
                           z3="1.92418"
                           zFract="0.2656781"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58453"
                           xFract="0.77107511"
                           y3="7.12455"
                           yFract="0.98371093"
                           z3="1.86149"
                           zFract="0.25702228"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37278"
                           xFract="0.74183807"
                           y3="1.92981"
                           yFract="0.26645545"
                           z3="7.18957"
                           zFract="0.99268846"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56563"
                           xFract="0.4923187"
                           y3="0.03207"
                           yFract="0.00442801"
                           z3="3.74267"
                           zFract="0.51676322"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65493"
                           xFract="0.50464866"
                           y3="1.9724"
                           yFract="0.272336"
                           z3="5.22448"
                           zFract="0.72136178"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.27429"
                           xFract="0.72823922"
                           y3="7.14337"
                           yFract="0.98630947"
                           z3="5.50675"
                           zFract="0.76033576"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51772"
                           xFract="0.76185043"
                           y3="1.7185"
                           yFract="0.23727916"
                           z3="3.85418"
                           zFract="0.53215978"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71983"
                           xFract="0.51360962"
                           y3="3.63247"
                           yFract="0.50154753"
                           z3="7.21525"
                           zFract="0.99623419"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65713"
                           xFract="0.50495242"
                           y3="5.58821"
                           yFract="0.77158322"
                           z3="1.85759"
                           zFract="0.25648379"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53423"
                           xFract="0.76413002"
                           y3="3.67604"
                           yFract="0.50756339"
                           z3="1.76678"
                           zFract="0.24394534"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41154"
                           xFract="0.74718979"
                           y3="5.28915"
                           yFract="0.73029099"
                           z3="7.19849"
                           zFract="0.99392008"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59628"
                           xFract="0.49655065"
                           y3="3.67031"
                           yFract="0.50677222"
                           z3="3.48378"
                           zFract="0.48101739"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71385"
                           xFract="0.51278394"
                           y3="5.36693"
                           yFract="0.74103034"
                           z3="5.29682"
                           zFract="0.73135001"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29311"
                           xFract="0.73083776"
                           y3="3.72196"
                           yFract="0.51390372"
                           z3="5.31807"
                           zFract="0.73428407"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33364"
                           xFract="0.73643387"
                           y3="5.62942"
                           yFract="0.77727323"
                           z3="3.61935"
                           zFract="0.499736"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s1;s8s9;s11;s6s8;;s4s13;s7s11s13s15;s7;s3s8s11;s1s10;;s3s8s18;s4s8s15s20s21;s14s17;s2s5s18s21s22;s4s15s20s22;s12s16s19;s2s10s18s26;s14s23s25;s8s11s16s18s22s26s27;s7s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.408">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23737"
                           xFract="0.99928837"
                           y3="7.19459"
                           yFract="0.99338159"
                           z3="0.06209"
                           zFract="0.00857298"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19075"
                           xFract="0.99285139"
                           y3="1.6748"
                           yFract="0.23124535"
                           z3="1.80604"
                           zFract="0.2493661"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86439"
                           xFract="0.25742269"
                           y3="0.09153"
                           yFract="0.01263786"
                           z3="1.86176"
                           zFract="0.25705956"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83231"
                           xFract="0.25299329"
                           y3="1.81713"
                           yFract="0.25089734"
                           z3="7.20402"
                           zFract="0.99468362"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.14743"
                           xFract="0.98687005"
                           y3="0.06152"
                           yFract="0.00849428"
                           z3="3.71142"
                           zFract="0.51244842"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00247"
                           xFract="0.00034104"
                           y3="1.69814"
                           yFract="0.23446798"
                           z3="5.56728"
                           zFract="0.76869335"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73347"
                           xFract="0.23934612"
                           y3="7.14646"
                           yFract="0.98673612"
                           z3="5.40534"
                           zFract="0.74633374"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83368"
                           xFract="0.25318245"
                           y3="1.8333"
                           yFract="0.25312999"
                           z3="3.6485"
                           zFract="0.50376084"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00347"
                           xFract="0.00047911"
                           y3="3.4369"
                           yFract="0.47454451"
                           z3="0.05917"
                           zFract="0.0081698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23946"
                           xFract="0.99957694"
                           y3="5.35788"
                           yFract="0.73978077"
                           z3="1.80342"
                           zFract="0.24900435"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87997"
                           xFract="0.25957387"
                           y3="3.52599"
                           yFract="0.48684547"
                           z3="1.66782"
                           zFract="0.2302816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8069"
                           xFract="0.24948485"
                           y3="5.45306"
                           yFract="0.7529226"
                           z3="0.01937"
                           zFract="0.00267448"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09723"
                           xFract="0.01342488"
                           y3="3.56106"
                           yFract="0.4916877"
                           z3="3.70003"
                           zFract="0.51087577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20976"
                           xFract="0.99547616"
                           y3="5.50544"
                           yFract="0.76015489"
                           z3="5.37947"
                           zFract="0.74276178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74287"
                           xFract="0.24064401"
                           y3="3.86099"
                           yFract="0.53310006"
                           z3="5.46441"
                           zFract="0.75448973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80763"
                           xFract="0.24958564"
                           y3="5.40651"
                           yFract="0.74649528"
                           z3="3.50796"
                           zFract="0.48435601"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.48543"
                           xFract="0.48124521"
                           y3="7.19909"
                           yFract="0.99400292"
                           z3="7.20381"
                           zFract="0.99465463"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73486"
                           xFract="0.51568486"
                           y3="1.81476"
                           yFract="0.25057011"
                           z3="1.92194"
                           zFract="0.26536881"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59477"
                           xFract="0.77248898"
                           y3="7.13075"
                           yFract="0.98456698"
                           z3="1.85903"
                           zFract="0.25668262"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3737"
                           xFract="0.74196509"
                           y3="1.92892"
                           yFract="0.26633257"
                           z3="7.19584"
                           zFract="0.99355418"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57347"
                           xFract="0.4934012"
                           y3="0.03149"
                           yFract="0.00434793"
                           z3="3.74623"
                           zFract="0.51725476"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65927"
                           xFract="0.50524789"
                           y3="1.96593"
                           yFract="0.27144266"
                           z3="5.21831"
                           zFract="0.72050987"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.26828"
                           xFract="0.72740939"
                           y3="7.14631"
                           yFract="0.9867154"
                           z3="5.49349"
                           zFract="0.75850491"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52189"
                           xFract="0.76242619"
                           y3="1.71099"
                           yFract="0.23624223"
                           z3="3.85854"
                           zFract="0.53276178"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71881"
                           xFract="0.51346879"
                           y3="3.63073"
                           yFract="0.50130728"
                           z3="7.20986"
                           zFract="0.99548997"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66642"
                           xFract="0.50623512"
                           y3="5.59075"
                           yFract="0.77193393"
                           z3="1.86336"
                           zFract="0.25728047"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5267"
                           xFract="0.76309033"
                           y3="3.67667"
                           yFract="0.50765037"
                           z3="1.76885"
                           zFract="0.24423115"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41157"
                           xFract="0.74719393"
                           y3="5.28125"
                           yFract="0.72920021"
                           z3="7.20014"
                           zFract="0.9941479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60122"
                           xFract="0.49723273"
                           y3="3.67667"
                           yFract="0.50765037"
                           z3="3.47859"
                           zFract="0.48030079"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.72727"
                           xFract="0.51463689"
                           y3="5.35591"
                           yFract="0.73950877"
                           z3="5.29259"
                           zFract="0.73076596"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29469"
                           xFract="0.73105591"
                           y3="3.72128"
                           yFract="0.51380983"
                           z3="5.32529"
                           zFract="0.73528096"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3354"
                           xFract="0.73667688"
                           y3="5.63614"
                           yFract="0.77820108"
                           z3="3.61893"
                           zFract="0.49967801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s1;s8s9;s11;s6s8;;s4s13;s7s11s13s15;s7;s3s8s11;s1s10;;s3s8s18;s8s20s21;s14s17;s2s5s18s21s22;s4s15s20s22;s12s16s19;s2s10s18s26;s14s23s25;s8s11s16s18s22s26s27;s7s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.409">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23979"
                           xFract="0.99962251"
                           y3="7.20178"
                           yFract="0.99437434"
                           z3="0.05886"
                           zFract="0.008127"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18701"
                           xFract="0.99233499"
                           y3="1.6819"
                           yFract="0.23222567"
                           z3="1.81138"
                           zFract="0.25010342"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86556"
                           xFract="0.25758423"
                           y3="0.09357"
                           yFract="0.01291953"
                           z3="1.8636"
                           zFract="0.25731361"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81447"
                           xFract="0.25053006"
                           y3="1.80536"
                           yFract="0.24927222"
                           z3="7.19848"
                           zFract="0.99391869"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15497"
                           xFract="0.98791112"
                           y3="0.06487"
                           yFract="0.00895682"
                           z3="3.72125"
                           zFract="0.51380568"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00073"
                           xFract="0.00010079"
                           y3="1.69821"
                           yFract="0.23447765"
                           z3="5.56607"
                           zFract="0.76852628"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73006"
                           xFract="0.23887529"
                           y3="7.14566"
                           yFract="0.98662566"
                           z3="5.40348"
                           zFract="0.74607692"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83325"
                           xFract="0.25312308"
                           y3="1.83878"
                           yFract="0.25388663"
                           z3="3.64859"
                           zFract="0.50377327"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24204"
                           xFract="0.99993317"
                           y3="3.43888"
                           yFract="0.47481789"
                           z3="0.06149"
                           zFract="0.00849013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23842"
                           xFract="0.99943335"
                           y3="5.34546"
                           yFract="0.7380659"
                           z3="1.80566"
                           zFract="0.24931364"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88289"
                           xFract="0.25997705"
                           y3="3.52418"
                           yFract="0.48659556"
                           z3="1.66933"
                           zFract="0.23049009"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80762"
                           xFract="0.24958426"
                           y3="5.46213"
                           yFract="0.75417493"
                           z3="0.01212"
                           zFract="0.00167345"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09613"
                           xFract="0.013273"
                           y3="3.55121"
                           yFract="0.49032768"
                           z3="3.70127"
                           zFract="0.51104698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20864"
                           xFract="0.99532152"
                           y3="5.50862"
                           yFract="0.76059396"
                           z3="5.38823"
                           zFract="0.7439713"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73841"
                           xFract="0.2400282"
                           y3="3.86774"
                           yFract="0.53403206"
                           z3="5.46585"
                           zFract="0.75468856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80431"
                           xFract="0.24912724"
                           y3="5.41422"
                           yFract="0.74755983"
                           z3="3.50494"
                           zFract="0.48393902"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.47469"
                           xFract="0.4797623"
                           y3="7.19521"
                           yFract="0.99346719"
                           z3="7.19932"
                           zFract="0.99403468"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7318"
                           xFract="0.51526236"
                           y3="1.81352"
                           yFract="0.25039889"
                           z3="1.91906"
                           zFract="0.26497116"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.60352"
                           xFract="0.77369713"
                           y3="7.13807"
                           yFract="0.98557768"
                           z3="1.85541"
                           zFract="0.25618279"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37444"
                           xFract="0.74206727"
                           y3="1.9265"
                           yFract="0.26599843"
                           z3="7.20218"
                           zFract="0.99442957"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5810"
                           xFract="0.49444089"
                           y3="0.03118"
                           yFract="0.00430513"
                           z3="3.74886"
                           zFract="0.51761789"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66238"
                           xFract="0.5056773"
                           y3="1.95895"
                           yFract="0.27047891"
                           z3="5.21415"
                           zFract="0.71993548"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.26335"
                           xFract="0.72672869"
                           y3="7.15029"
                           yFract="0.98726494"
                           z3="5.48132"
                           zFract="0.75682455"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52585"
                           xFract="0.76297296"
                           y3="1.70456"
                           yFract="0.23535442"
                           z3="3.86107"
                           zFract="0.53311111"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71626"
                           xFract="0.5131167"
                           y3="3.62894"
                           yFract="0.50106013"
                           z3="7.20482"
                           zFract="0.99479408"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67537"
                           xFract="0.50747088"
                           y3="5.59254"
                           yFract="0.77218108"
                           z3="1.8683"
                           zFract="0.25796256"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51847"
                           xFract="0.76195398"
                           y3="3.67665"
                           yFract="0.50764761"
                           z3="1.7722"
                           zFract="0.2446937"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41221"
                           xFract="0.7472823"
                           y3="5.27475"
                           yFract="0.72830273"
                           z3="7.20209"
                           zFract="0.99441714"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60637"
                           xFract="0.49794381"
                           y3="3.68308"
                           yFract="0.50853542"
                           z3="3.47338"
                           zFract="0.47958143"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.73819"
                           xFract="0.51614465"
                           y3="5.34561"
                           yFract="0.73808661"
                           z3="5.28961"
                           zFract="0.7303545"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29864"
                           xFract="0.7316013"
                           y3="3.71959"
                           yFract="0.51357648"
                           z3="5.33234"
                           zFract="0.73625438"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33858"
                           xFract="0.73711596"
                           y3="5.64089"
                           yFract="0.77885693"
                           z3="3.61822"
                           zFract="0.49957998"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;s2;s1s9;s8;s11;s6s8;;s13;s7s11s13s15;s7;s3s8s11;s1s10;;s3s8s18;s8s20s21;s14s17;s2s5s18s21s22;s4s15s20s22;s12s16s19;s2s9s10s18s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.410">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24212"
                           xFract="0.99994422"
                           y3="7.20878"
                           yFract="0.99534085"
                           z3="0.0552"
                           zFract="0.00762165"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18357"
                           xFract="0.99186002"
                           y3="1.69013"
                           yFract="0.23336202"
                           z3="1.81714"
                           zFract="0.25089872"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86629"
                           xFract="0.25768503"
                           y3="0.09526"
                           yFract="0.01315287"
                           z3="1.86532"
                           zFract="0.2575511"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79737"
                           xFract="0.24816901"
                           y3="1.7933"
                           yFract="0.24760705"
                           z3="7.19269"
                           zFract="0.99311925"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16401"
                           xFract="0.9891593"
                           y3="0.06743"
                           yFract="0.00931029"
                           z3="3.73056"
                           zFract="0.51509115"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24163"
                           xFract="0.99987656"
                           y3="1.69896"
                           yFract="0.2345812"
                           z3="5.56437"
                           zFract="0.76829155"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72744"
                           xFract="0.23851353"
                           y3="7.14534"
                           yFract="0.98658147"
                           z3="5.4017"
                           zFract="0.74583115"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83231"
                           xFract="0.25299329"
                           y3="1.84429"
                           yFract="0.25464741"
                           z3="3.64865"
                           zFract="0.50378155"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23831"
                           xFract="0.99941816"
                           y3="3.44227"
                           yFract="0.47528596"
                           z3="0.06312"
                           zFract="0.00871519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23803"
                           xFract="0.9993795"
                           y3="5.33319"
                           yFract="0.73637174"
                           z3="1.80805"
                           zFract="0.24964363"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88553"
                           xFract="0.26034156"
                           y3="3.52287"
                           yFract="0.48641468"
                           z3="1.67159"
                           zFract="0.23080213"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80825"
                           xFract="0.24967125"
                           y3="5.47088"
                           yFract="0.75538307"
                           z3="0.00539"
                           zFract="0.00074422"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09414"
                           xFract="0.01299823"
                           y3="3.54156"
                           yFract="0.48899527"
                           z3="3.70195"
                           zFract="0.51114087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20691"
                           xFract="0.99508265"
                           y3="5.51115"
                           yFract="0.76094328"
                           z3="5.39731"
                           zFract="0.74522501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73459"
                           xFract="0.23950076"
                           y3="3.87293"
                           yFract="0.53474866"
                           z3="5.46728"
                           zFract="0.754886"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80076"
                           xFract="0.24863708"
                           y3="5.42216"
                           yFract="0.74865613"
                           z3="3.50215"
                           zFract="0.4835538"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.46505"
                           xFract="0.47843128"
                           y3="7.19195"
                           yFract="0.99301708"
                           z3="7.19484"
                           zFract="0.99341611"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72897"
                           xFract="0.51487161"
                           y3="1.81178"
                           yFract="0.25015865"
                           z3="1.91556"
                           zFract="0.26448791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.61078"
                           xFract="0.77469954"
                           y3="7.14643"
                           yFract="0.98673197"
                           z3="1.85067"
                           zFract="0.25552832"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37498"
                           xFract="0.74214183"
                           y3="1.92255"
                           yFract="0.26545304"
                           z3="7.20855"
                           zFract="0.99530909"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58807"
                           xFract="0.49541707"
                           y3="0.03111"
                           yFract="0.00429546"
                           z3="3.7505"
                           zFract="0.51784433"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66422"
                           xFract="0.50593136"
                           y3="1.95157"
                           yFract="0.26945993"
                           z3="5.21202"
                           zFract="0.71964138"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.25954"
                           xFract="0.72620263"
                           y3="7.15527"
                           yFract="0.98795254"
                           z3="5.47047"
                           zFract="0.75532646"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52956"
                           xFract="0.76348522"
                           y3="1.69933"
                           yFract="0.23463229"
                           z3="3.8617"
                           zFract="0.5331981"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71215"
                           xFract="0.51254922"
                           y3="3.62707"
                           yFract="0.50080193"
                           z3="7.20015"
                           zFract="0.99414928"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68389"
                           xFract="0.50864726"
                           y3="5.59365"
                           yFract="0.77233434"
                           z3="1.87235"
                           zFract="0.25852175"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50956"
                           xFract="0.76072375"
                           y3="3.67596"
                           yFract="0.50755234"
                           z3="1.77683"
                           zFract="0.24533298"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41348"
                           xFract="0.74745765"
                           y3="5.26975"
                           yFract="0.72761236"
                           z3="7.20434"
                           zFract="0.9947278"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61167"
                           xFract="0.4986756"
                           y3="3.68947"
                           yFract="0.50941771"
                           z3="3.46821"
                           zFract="0.47886759"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.7465"
                           xFract="0.51729204"
                           y3="5.33612"
                           yFract="0.7367763"
                           z3="5.28791"
                           zFract="0.73011978"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3050"
                           xFract="0.73247945"
                           y3="3.71677"
                           yFract="0.51318712"
                           z3="5.33915"
                           zFract="0.73719466"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34327"
                           xFract="0.73776352"
                           y3="5.64364"
                           yFract="0.77923663"
                           z3="3.61716"
                           zFract="0.49943362"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;;s3;s2;s1s9;s8;s11;s8;;s13;s7s11s13s15;s7;s3s8s11;s1s10;s6;s3s8s18;s8s20s21;s14s17;s2s5s6s18s21s22;s4s15s20s22;s12s16s19;s2s9s10s18s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.411">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00179"
                           xFract="0.00024715"
                           y3="7.21552"
                           yFract="0.99627147"
                           z3="0.05117"
                           zFract="0.00706522"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18048"
                           xFract="0.99143337"
                           y3="1.69947"
                           yFract="0.23465162"
                           z3="1.82332"
                           zFract="0.25175201"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86657"
                           xFract="0.25772369"
                           y3="0.0966"
                           yFract="0.01333789"
                           z3="1.86696"
                           zFract="0.25777754"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7811"
                           xFract="0.24592255"
                           y3="1.78106"
                           yFract="0.24591703"
                           z3="7.18675"
                           zFract="0.99229909"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17451"
                           xFract="0.99060907"
                           y3="0.06914"
                           yFract="0.0095464"
                           z3="3.73922"
                           zFract="0.51628686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24009"
                           xFract="0.99966393"
                           y3="1.70046"
                           yFract="0.23478831"
                           z3="5.56219"
                           zFract="0.76799055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72567"
                           xFract="0.23826914"
                           y3="7.14551"
                           yFract="0.98660495"
                           z3="5.39996"
                           zFract="0.7455909"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83091"
                           xFract="0.25279999"
                           y3="1.8498"
                           yFract="0.2554082"
                           z3="3.64872"
                           zFract="0.50379122"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23481"
                           xFract="0.9989349"
                           y3="3.44705"
                           yFract="0.47594595"
                           z3="0.06408"
                           zFract="0.00884774"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23828"
                           xFract="0.99941402"
                           y3="5.32117"
                           yFract="0.7347121"
                           z3="1.81056"
                           zFract="0.2499902"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88786"
                           xFract="0.26066327"
                           y3="3.52204"
                           yFract="0.48630008"
                           z3="1.67454"
                           zFract="0.23120945"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80875"
                           xFract="0.24974028"
                           y3="5.47923"
                           yFract="0.75653598"
                           z3="7.24181"
                           zFract="0.99990142"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09125"
                           xFract="0.0125992"
                           y3="3.5322"
                           yFract="0.48770291"
                           z3="3.70209"
                           zFract="0.5111602"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20454"
                           xFract="0.99475542"
                           y3="5.5130"
                           yFract="0.76119872"
                           z3="5.40666"
                           zFract="0.74651599"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73144"
                           xFract="0.23906583"
                           y3="3.87655"
                           yFract="0.53524849"
                           z3="5.46865"
                           zFract="0.75507516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79699"
                           xFract="0.24811654"
                           y3="5.43026"
                           yFract="0.74977453"
                           z3="3.49964"
                           zFract="0.48320724"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.4566"
                           xFract="0.47726456"
                           y3="7.18933"
                           yFract="0.99265532"
                           z3="7.1904"
                           zFract="0.99280306"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72634"
                           xFract="0.51450848"
                           y3="1.80953"
                           yFract="0.24984798"
                           z3="1.91145"
                           zFract="0.26392042"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.61657"
                           xFract="0.77549898"
                           y3="7.15572"
                           yFract="0.98801468"
                           z3="1.8449"
                           zFract="0.25473164"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37531"
                           xFract="0.74218739"
                           y3="1.91707"
                           yFract="0.2646964"
                           z3="7.21494"
                           zFract="0.99619138"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59458"
                           xFract="0.49631593"
                           y3="0.03129"
                           yFract="0.00432032"
                           z3="3.75107"
                           zFract="0.51792303"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6648"
                           xFract="0.50601144"
                           y3="1.9439"
                           yFract="0.26840091"
                           z3="5.21193"
                           zFract="0.71962896"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.25688"
                           xFract="0.72583536"
                           y3="7.16116"
                           yFract="0.98876579"
                           z3="5.46111"
                           zFract="0.75403409"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53296"
                           xFract="0.76395467"
                           y3="1.69535"
                           yFract="0.23408276"
                           z3="3.86037"
                           zFract="0.53301446"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70647"
                           xFract="0.51176496"
                           y3="3.62507"
                           yFract="0.50052578"
                           z3="7.19587"
                           zFract="0.99355832"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69196"
                           xFract="0.50976151"
                           y3="5.59412"
                           yFract="0.77239924"
                           z3="1.87544"
                           zFract="0.2589484"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5000"
                           xFract="0.75940377"
                           y3="3.67458"
                           yFract="0.5073618"
                           z3="1.78269"
                           zFract="0.24614209"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41534"
                           xFract="0.74771447"
                           y3="5.26632"
                           yFract="0.72713877"
                           z3="7.20689"
                           zFract="0.99507989"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61712"
                           xFract="0.4994281"
                           y3="3.69576"
                           yFract="0.51028619"
                           z3="3.46315"
                           zFract="0.47816894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.75213"
                           xFract="0.51806939"
                           y3="5.32753"
                           yFract="0.73559024"
                           z3="5.28748"
                           zFract="0.7300604"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31381"
                           xFract="0.73369588"
                           y3="3.71273"
                           yFract="0.5126293"
                           z3="5.34568"
                           zFract="0.73809628"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34954"
                           xFract="0.73862924"
                           y3="5.64439"
                           yFract="0.77934019"
                           z3="3.61573"
                           zFract="0.49923618"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;;s3;s2;s9;s8;s7;s8;;s12s13;s7s11s13s15;s7s12;s3s8s11;s10;s6;s3s8s18;s8s20s21;s14s17;s2s5s6s18s21s22;s4s12s15s20s22;s16s19;s2s9s10s18s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.412">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00381"
                           xFract="0.00052606"
                           y3="7.22197"
                           yFract="0.99716204"
                           z3="0.04686"
                           zFract="0.00647012"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17777"
                           xFract="0.99105919"
                           y3="1.70991"
                           yFract="0.23609311"
                           z3="1.82988"
                           zFract="0.25265778"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86637"
                           xFract="0.25769607"
                           y3="0.09758"
                           yFract="0.0134732"
                           z3="1.86849"
                           zFract="0.25798879"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76573"
                           xFract="0.24380037"
                           y3="1.76876"
                           yFract="0.24421873"
                           z3="7.18072"
                           zFract="0.99146651"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18638"
                           xFract="0.99224801"
                           y3="0.06999"
                           yFract="0.00966376"
                           z3="3.74711"
                           zFract="0.51737626"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23858"
                           xFract="0.99945544"
                           y3="1.70276"
                           yFract="0.23510588"
                           z3="5.55953"
                           zFract="0.76762328"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7248"
                           xFract="0.23814902"
                           y3="7.14619"
                           yFract="0.98669884"
                           z3="5.39823"
                           zFract="0.74535203"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82914"
                           xFract="0.2525556"
                           y3="1.85527"
                           yFract="0.25616346"
                           z3="3.64878"
                           zFract="0.5037995"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23154"
                           xFract="0.9984834"
                           y3="3.45317"
                           yFract="0.47679096"
                           z3="0.06436"
                           zFract="0.0088864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23913"
                           xFract="0.99953138"
                           y3="5.30948"
                           yFract="0.73309802"
                           z3="1.81318"
                           zFract="0.25035195"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88988"
                           xFract="0.26094218"
                           y3="3.5217"
                           yFract="0.48625313"
                           z3="1.67809"
                           zFract="0.23169961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80909"
                           xFract="0.24978723"
                           y3="5.48708"
                           yFract="0.75761986"
                           z3="7.23639"
                           zFract="0.99915306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08748"
                           xFract="0.01207866"
                           y3="3.52324"
                           yFract="0.48646577"
                           z3="3.70173"
                           zFract="0.51111049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2015"
                           xFract="0.99433568"
                           y3="5.51415"
                           yFract="0.7613575"
                           z3="5.41625"
                           zFract="0.74784012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72897"
                           xFract="0.23872479"
                           y3="3.87858"
                           yFract="0.53552877"
                           z3="5.46994"
                           zFract="0.75525328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79302"
                           xFract="0.24756839"
                           y3="5.43846"
                           yFract="0.75090673"
                           z3="3.49743"
                           zFract="0.48290209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.44945"
                           xFract="0.47627733"
                           y3="7.18739"
                           yFract="0.99238746"
                           z3="7.18597"
                           zFract="0.9921914"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72391"
                           xFract="0.51417296"
                           y3="1.80677"
                           yFract="0.2494669"
                           z3="1.90677"
                           zFract="0.26327424"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62091"
                           xFract="0.77609822"
                           y3="7.16582"
                           yFract="0.98940922"
                           z3="1.83817"
                           zFract="0.2538024"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37542"
                           xFract="0.74220258"
                           y3="1.91009"
                           yFract="0.26373264"
                           z3="7.22134"
                           zFract="0.99707505"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60043"
                           xFract="0.49712365"
                           y3="0.03168"
                           yFract="0.00437417"
                           z3="3.75051"
                           zFract="0.51784571"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66412"
                           xFract="0.50591755"
                           y3="1.93604"
                           yFract="0.26731565"
                           z3="5.21388"
                           zFract="0.7198982"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.25539"
                           xFract="0.72562963"
                           y3="7.16787"
                           yFract="0.98969227"
                           z3="5.45337"
                           zFract="0.7529654"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53602"
                           xFract="0.76437717"
                           y3="1.6927"
                           yFract="0.23371686"
                           z3="3.85703"
                           zFract="0.53255329"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69923"
                           xFract="0.51076531"
                           y3="3.62291"
                           yFract="0.50022754"
                           z3="7.19196"
                           zFract="0.99301846"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69954"
                           xFract="0.51080811"
                           y3="5.59403"
                           yFract="0.77238681"
                           z3="1.87754"
                           zFract="0.25923835"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48981"
                           xFract="0.7579968"
                           y3="3.6725"
                           yFract="0.50707461"
                           z3="1.78974"
                           zFract="0.24711551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41778"
                           xFract="0.74805137"
                           y3="5.26449"
                           yFract="0.7268861"
                           z3="7.20974"
                           zFract="0.9954734"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62267"
                           xFract="0.50019441"
                           y3="3.70186"
                           yFract="0.51112844"
                           z3="3.45829"
                           zFract="0.4774979"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.75509"
                           xFract="0.51847809"
                           y3="5.3199"
                           yFract="0.73453674"
                           z3="5.2883"
                           zFract="0.73017362"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32502"
                           xFract="0.73524368"
                           y3="3.70741"
                           yFract="0.51189475"
                           z3="5.35191"
                           zFract="0.73895647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35745"
                           xFract="0.7397214"
                           y3="5.64316"
                           yFract="0.77917036"
                           z3="3.61391"
                           zFract="0.49898488"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;;s3;s2;s9;s8;s7;s8;;s12s13;s7s11s13s15;s7s12;s3s8s11;s10;s6;s3s8s18;s8s20s21;s14s17;s2s5s6s18s21s22;s4s12s15s20s22;s16s19;s2s9s10s18s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.413">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0056"
                           xFract="0.00077321"
                           y3="7.22807"
                           yFract="0.99800429"
                           z3="0.04233"
                           zFract="0.00584465"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17551"
                           xFract="0.99074715"
                           y3="1.7214"
                           yFract="0.23767957"
                           z3="1.8368"
                           zFract="0.25361324"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86569"
                           xFract="0.25760218"
                           y3="0.09822"
                           yFract="0.01356157"
                           z3="1.86994"
                           zFract="0.258189"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75134"
                           xFract="0.24181349"
                           y3="1.75653"
                           yFract="0.24253009"
                           z3="7.17472"
                           zFract="0.99063807"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19952"
                           xFract="0.99406229"
                           y3="0.06995"
                           yFract="0.00965824"
                           z3="3.75412"
                           zFract="0.51834416"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23707"
                           xFract="0.99924695"
                           y3="1.7059"
                           yFract="0.23553943"
                           z3="5.5564"
                           zFract="0.76719111"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72491"
                           xFract="0.23816421"
                           y3="7.14736"
                           yFract="0.98686038"
                           z3="5.39649"
                           zFract="0.74511179"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82708"
                           xFract="0.25227117"
                           y3="1.86067"
                           yFract="0.25690906"
                           z3="3.64885"
                           zFract="0.50380917"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22852"
                           xFract="0.99806642"
                           y3="3.4606"
                           yFract="0.47781685"
                           z3="0.06399"
                           zFract="0.00883532"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24055"
                           xFract="0.99972744"
                           y3="5.29819"
                           yFract="0.73153917"
                           z3="1.81586"
                           zFract="0.25072199"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89157"
                           xFract="0.26117552"
                           y3="3.52183"
                           yFract="0.48627108"
                           z3="1.68217"
                           zFract="0.23226295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80922"
                           xFract="0.24980518"
                           y3="5.49434"
                           yFract="0.75862227"
                           z3="7.23173"
                           zFract="0.99850964"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08284"
                           xFract="0.011438"
                           y3="3.51478"
                           yFract="0.48529767"
                           z3="3.70089"
                           zFract="0.51099451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1978"
                           xFract="0.9938248"
                           y3="5.5146"
                           yFract="0.76141964"
                           z3="5.42603"
                           zFract="0.74919048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72716"
                           xFract="0.23847487"
                           y3="3.8790"
                           yFract="0.53558677"
                           z3="5.47111"
                           zFract="0.75541482"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7889"
                           xFract="0.24699953"
                           y3="5.44668"
                           yFract="0.75204169"
                           z3="3.49555"
                           zFract="0.48264252"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.44369"
                           xFract="0.47548203"
                           y3="7.18618"
                           yFract="0.99222039"
                           z3="7.18158"
                           zFract="0.99158525"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72166"
                           xFract="0.51386229"
                           y3="1.80352"
                           yFract="0.24901816"
                           z3="1.90154"
                           zFract="0.26255212"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62384"
                           xFract="0.77650278"
                           y3="7.17663"
                           yFract="0.99090179"
                           z3="1.83058"
                           zFract="0.25275443"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3753"
                           xFract="0.74218601"
                           y3="1.90166"
                           yFract="0.26256868"
                           z3="7.22773"
                           zFract="0.99795734"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60556"
                           xFract="0.49783197"
                           y3="0.03225"
                           yFract="0.00445287"
                           z3="3.74878"
                           zFract="0.51760685"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66222"
                           xFract="0.50565521"
                           y3="1.9281"
                           yFract="0.26621935"
                           z3="5.21783"
                           zFract="0.72044359"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.25506"
                           xFract="0.72558406"
                           y3="7.17529"
                           yFract="0.99071677"
                           z3="5.44737"
                           zFract="0.75213696"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53867"
                           xFract="0.76474306"
                           y3="1.69139"
                           yFract="0.23353599"
                           z3="3.85167"
                           zFract="0.53181322"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69051"
                           xFract="0.50956131"
                           y3="3.62059"
                           yFract="0.49990721"
                           z3="7.18845"
                           zFract="0.99253382"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70657"
                           xFract="0.51177877"
                           y3="5.59342"
                           yFract="0.77230258"
                           z3="1.87858"
                           zFract="0.25938195"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47904"
                           xFract="0.75650975"
                           y3="3.66973"
                           yFract="0.50669214"
                           z3="1.79789"
                           zFract="0.24824081"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42072"
                           xFract="0.74845731"
                           y3="5.26429"
                           yFract="0.72685848"
                           z3="7.21291"
                           zFract="0.99591109"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62827"
                           xFract="0.50096762"
                           y3="3.7077"
                           yFract="0.51193479"
                           z3="3.45372"
                           zFract="0.4768669"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.75545"
                           xFract="0.5185278"
                           y3="5.31327"
                           yFract="0.73362132"
                           z3="5.29033"
                           zFract="0.73045391"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33856"
                           xFract="0.73711319"
                           y3="3.70078"
                           yFract="0.51097932"
                           z3="5.35782"
                           zFract="0.73977249"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3670"
                           xFract="0.74104"
                           y3="5.6400"
                           yFract="0.77873404"
                           z3="3.61171"
                           zFract="0.49868112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;;s3;s2;s9;s8;s7;s8;;s12s13;s7s11s13s15;s7s12;s3s8s11;s10;s6;s3s8s18;s8s20s21;s14s17;s2s5s6s18s21s22;s4s12s15s20s22;s16s19;s2s9s10s18s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.414">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00711"
                           xFract="0.0009817"
                           y3="7.23377"
                           yFract="0.99879131"
                           z3="0.03766"
                           zFract="0.00519984"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17374"
                           xFract="0.99050276"
                           y3="1.73389"
                           yFract="0.23940411"
                           z3="1.84402"
                           zFract="0.25461013"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86451"
                           xFract="0.25743926"
                           y3="0.09852"
                           yFract="0.01360299"
                           z3="1.87128"
                           zFract="0.25837401"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73802"
                           xFract="0.23997435"
                           y3="1.7445"
                           yFract="0.24086907"
                           z3="7.16882"
                           zFract="0.98982344"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21378"
                           xFract="0.99603122"
                           y3="0.06904"
                           yFract="0.00953259"
                           z3="3.76013"
                           zFract="0.51917398"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23551"
                           xFract="0.99903155"
                           y3="1.70992"
                           yFract="0.23609449"
                           z3="5.55279"
                           zFract="0.76669266"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72602"
                           xFract="0.23831747"
                           y3="7.14902"
                           yFract="0.98708958"
                           z3="5.39471"
                           zFract="0.74486602"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82481"
                           xFract="0.25195774"
                           y3="1.86599"
                           yFract="0.25764361"
                           z3="3.64893"
                           zFract="0.50382022"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22574"
                           xFract="0.99768258"
                           y3="3.46925"
                           yFract="0.47901118"
                           z3="0.06297"
                           zFract="0.00869448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24249"
                           xFract="0.99999531"
                           y3="5.28739"
                           yFract="0.73004798"
                           z3="1.81857"
                           zFract="0.25109616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89291"
                           xFract="0.26136054"
                           y3="3.5224"
                           yFract="0.48634979"
                           z3="1.68671"
                           zFract="0.2328898"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80911"
                           xFract="0.24978999"
                           y3="5.50092"
                           yFract="0.75953079"
                           z3="7.22789"
                           zFract="0.99797943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07736"
                           xFract="0.01068136"
                           y3="3.50691"
                           yFract="0.48421103"
                           z3="3.69958"
                           zFract="0.51081363"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19346"
                           xFract="0.99322557"
                           y3="5.51433"
                           yFract="0.76138236"
                           z3="5.43595"
                           zFract="0.75056016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72601"
                           xFract="0.23831609"
                           y3="3.87782"
                           yFract="0.53542384"
                           z3="5.47211"
                           zFract="0.7555529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78467"
                           xFract="0.24641548"
                           y3="5.45484"
                           yFract="0.75316837"
                           z3="3.49404"
                           zFract="0.48243402"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.43942"
                           xFract="0.47489245"
                           y3="7.18572"
                           yFract="0.99215688"
                           z3="7.17723"
                           zFract="0.99098463"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71956"
                           xFract="0.51357234"
                           y3="1.79979"
                           yFract="0.24850315"
                           z3="1.89578"
                           zFract="0.26175681"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62538"
                           xFract="0.77671541"
                           y3="7.18802"
                           yFract="0.99247445"
                           z3="1.82222"
                           zFract="0.25160013"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37496"
                           xFract="0.74213907"
                           y3="1.89186"
                           yFract="0.26121557"
                           z3="7.23408"
                           zFract="0.99883411"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60994"
                           xFract="0.49843673"
                           y3="0.03295"
                           yFract="0.00454952"
                           z3="3.74584"
                           zFract="0.51720091"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65915"
                           xFract="0.50523133"
                           y3="1.92018"
                           yFract="0.2651258"
                           z3="5.22375"
                           zFract="0.72126099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.25592"
                           xFract="0.72570281"
                           y3="7.18333"
                           yFract="0.99182688"
                           z3="5.44315"
                           zFract="0.75155429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54087"
                           xFract="0.76504683"
                           y3="1.69142"
                           yFract="0.23354013"
                           z3="3.84427"
                           zFract="0.53079148"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68039"
                           xFract="0.508164"
                           y3="3.61807"
                           yFract="0.49955927"
                           z3="7.18531"
                           zFract="0.99210027"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71302"
                           xFract="0.51266934"
                           y3="5.59235"
                           yFract="0.77215485"
                           z3="1.87856"
                           zFract="0.25937919"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46775"
                           xFract="0.7549509"
                           y3="3.66628"
                           yFract="0.50621579"
                           z3="1.80703"
                           zFract="0.2495028"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42411"
                           xFract="0.74892537"
                           y3="5.2657"
                           yFract="0.72705317"
                           z3="7.2164"
                           zFract="0.99639297"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63389"
                           xFract="0.50174359"
                           y3="3.7132"
                           yFract="0.51269419"
                           z3="3.44954"
                           zFract="0.47628976"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.75336"
                           xFract="0.51823922"
                           y3="5.30764"
                           yFract="0.73284396"
                           z3="5.29352"
                           zFract="0.73089437"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35428"
                           xFract="0.73928371"
                           y3="3.69289"
                           yFract="0.50988992"
                           z3="5.36342"
                           zFract="0.7405457"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37817"
                           xFract="0.74258228"
                           y3="5.6350"
                           yFract="0.77804368"
                           z3="3.60916"
                           zFract="0.49832904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;;s3;s2;s9;s8;s7;s8;;s12s13;s7s11s13s15;s7s12;s3s8s11;s10;s6;s3s8s18;s8s20s21;s14s17;s2s5s6s18s21s22;s12s15s20s22;s16s19;s2s9s10s18s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.415">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00829"
                           xFract="0.00114463"
                           y3="7.23902"
                           yFract="0.99951619"
                           z3="0.03291"
                           zFract="0.004544"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17252"
                           xFract="0.99033431"
                           y3="1.7473"
                           yFract="0.24125567"
                           z3="1.85146"
                           zFract="0.2556374"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86282"
                           xFract="0.25720591"
                           y3="0.0985"
                           yFract="0.01360023"
                           z3="1.87251"
                           zFract="0.25854384"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72585"
                           xFract="0.238294"
                           y3="1.73282"
                           yFract="0.23925637"
                           z3="7.16314"
                           zFract="0.98903918"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22899"
                           xFract="0.99813131"
                           y3="0.06728"
                           yFract="0.00928958"
                           z3="3.76503"
                           zFract="0.51985054"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23384"
                           xFract="0.99880097"
                           y3="1.71484"
                           yFract="0.23677381"
                           z3="5.54869"
                           zFract="0.76612656"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72817"
                           xFract="0.23861433"
                           y3="7.15116"
                           yFract="0.98738506"
                           z3="5.39291"
                           zFract="0.74461748"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82243"
                           xFract="0.25162913"
                           y3="1.87118"
                           yFract="0.25836021"
                           z3="3.64902"
                           zFract="0.50383264"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2232"
                           xFract="0.99733187"
                           y3="3.47903"
                           yFract="0.48036154"
                           z3="0.06134"
                           zFract="0.00846942"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00236"
                           xFract="0.00032585"
                           y3="5.27717"
                           yFract="0.72863687"
                           z3="1.82129"
                           zFract="0.25147172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8939"
                           xFract="0.26149723"
                           y3="3.5234"
                           yFract="0.48648786"
                           z3="1.69165"
                           zFract="0.23357189"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80875"
                           xFract="0.24974028"
                           y3="5.50675"
                           yFract="0.76033576"
                           z3="7.22492"
                           zFract="0.99756936"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07107"
                           xFract="0.00981288"
                           y3="3.49978"
                           yFract="0.48322657"
                           z3="3.69784"
                           zFract="0.51057339"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18852"
                           xFract="0.99254348"
                           y3="5.51335"
                           yFract="0.76124705"
                           z3="5.44595"
                           zFract="0.7519409"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72548"
                           xFract="0.23824291"
                           y3="3.87504"
                           yFract="0.53503999"
                           z3="5.47291"
                           zFract="0.75566336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78038"
                           xFract="0.24582314"
                           y3="5.46285"
                           yFract="0.75427434"
                           z3="3.49295"
                           zFract="0.48228352"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.4367"
                           xFract="0.47451689"
                           y3="7.18603"
                           yFract="0.99219968"
                           z3="7.17297"
                           zFract="0.99039644"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71757"
                           xFract="0.51329757"
                           y3="1.79561"
                           yFract="0.247926"
                           z3="1.88955"
                           zFract="0.26089662"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62557"
                           xFract="0.77674164"
                           y3="7.19987"
                           yFract="0.99411062"
                           z3="1.81323"
                           zFract="0.25035885"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3744"
                           xFract="0.74206175"
                           y3="1.8808"
                           yFract="0.25968847"
                           z3="7.24037"
                           zFract="0.99970259"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61355"
                           xFract="0.49893518"
                           y3="0.03372"
                           yFract="0.00465584"
                           z3="3.74168"
                           zFract="0.51662652"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65497"
                           xFract="0.50465418"
                           y3="1.91236"
                           yFract="0.26404607"
                           z3="5.23155"
                           zFract="0.72233796"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.25794"
                           xFract="0.72598172"
                           y3="7.19185"
                           yFract="0.99300327"
                           z3="5.44074"
                           zFract="0.75122154"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54255"
                           xFract="0.76527879"
                           y3="1.69277"
                           yFract="0.23372653"
                           z3="3.83488"
                           zFract="0.52949497"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66899"
                           xFract="0.50658997"
                           y3="3.61537"
                           yFract="0.49918647"
                           z3="7.18255"
                           zFract="0.99171919"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71885"
                           xFract="0.51347431"
                           y3="5.59089"
                           yFract="0.77195326"
                           z3="1.87743"
                           zFract="0.25922317"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45605"
                           xFract="0.75333544"
                           y3="3.66215"
                           yFract="0.50564555"
                           z3="1.81702"
                           zFract="0.25088215"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42787"
                           xFract="0.74944453"
                           y3="5.26867"
                           yFract="0.72746324"
                           z3="7.22021"
                           zFract="0.99691903"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63947"
                           xFract="0.50251404"
                           y3="3.71827"
                           yFract="0.51339423"
                           z3="3.44589"
                           zFract="0.47578579"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.74899"
                           xFract="0.51763584"
                           y3="5.30303"
                           yFract="0.73220745"
                           z3="5.29781"
                           zFract="0.7314867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37198"
                           xFract="0.74172761"
                           y3="3.6838"
                           yFract="0.50863484"
                           z3="5.36872"
                           zFract="0.74127749"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39089"
                           xFract="0.74433858"
                           y3="5.62824"
                           yFract="0.7771103"
                           z3="3.60633"
                           zFract="0.49793829"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;;s3;s2;s1;s8s10;s7;s8s10;;s12s13;s7s10s11s13s15;s7s12;s3s8s11;;s6;s3s8s18;s8s20s21;s14s17;s2s5s6s18s21s22;s12s15s20s22;s16s19;s2s9s18s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.416">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00908"
                           xFract="0.00125371"
                           y3="0.00124"
                           yFract="0.00017121"
                           z3="0.02816"
                           zFract="0.00388815"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17187"
                           xFract="0.99024456"
                           y3="1.76153"
                           yFract="0.24322046"
                           z3="1.85905"
                           zFract="0.25668538"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86061"
                           xFract="0.25690077"
                           y3="0.09816"
                           yFract="0.01355329"
                           z3="1.8736"
                           zFract="0.25869434"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71493"
                           xFract="0.23678624"
                           y3="1.72167"
                           yFract="0.23771685"
                           z3="7.15778"
                           zFract="0.98829911"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00239"
                           xFract="0.00033"
                           y3="0.0647"
                           yFract="0.00893335"
                           z3="3.76872"
                           zFract="0.52036003"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23203"
                           xFract="0.99855106"
                           y3="1.72066"
                           yFract="0.2375774"
                           z3="5.54413"
                           zFract="0.76549695"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73139"
                           xFract="0.23905892"
                           y3="7.15373"
                           yFract="0.98773991"
                           z3="5.39107"
                           zFract="0.74436343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82003"
                           xFract="0.25129775"
                           y3="1.87622"
                           yFract="0.2590561"
                           z3="3.64914"
                           zFract="0.50384921"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2209"
                           xFract="0.9970143"
                           y3="3.48984"
                           yFract="0.48185412"
                           z3="0.05913"
                           zFract="0.00816428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00514"
                           xFract="0.0007097"
                           y3="5.26762"
                           yFract="0.72731827"
                           z3="1.82398"
                           zFract="0.25184314"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89452"
                           xFract="0.26158284"
                           y3="3.52482"
                           yFract="0.48668392"
                           z3="1.69691"
                           zFract="0.23429815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80811"
                           xFract="0.24965192"
                           y3="5.51174"
                           yFract="0.76102475"
                           z3="7.22285"
                           zFract="0.99728354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06405"
                           xFract="0.0088436"
                           y3="3.49349"
                           yFract="0.48235808"
                           z3="3.69571"
                           zFract="0.51027929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18305"
                           xFract="0.99178822"
                           y3="5.51169"
                           yFract="0.76101784"
                           z3="5.45595"
                           zFract="0.75332163"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72555"
                           xFract="0.23825258"
                           y3="3.87068"
                           yFract="0.53443799"
                           z3="5.47347"
                           zFract="0.75574068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77609"
                           xFract="0.24523081"
                           y3="5.4706"
                           yFract="0.75534441"
                           z3="3.4923"
                           zFract="0.48219378"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.43562"
                           xFract="0.47436778"
                           y3="7.18713"
                           yFract="0.99235156"
                           z3="7.16882"
                           zFract="0.98982344"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71567"
                           xFract="0.51303523"
                           y3="1.7910"
                           yFract="0.24728948"
                           z3="1.88288"
                           zFract="0.25997567"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62445"
                           xFract="0.776587"
                           y3="7.21203"
                           yFract="0.99578959"
                           z3="1.80375"
                           zFract="0.24904992"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37363"
                           xFract="0.74195543"
                           y3="1.86863"
                           yFract="0.25800812"
                           z3="0.00403"
                           zFract="0.00055644"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61643"
                           xFract="0.49933283"
                           y3="0.03453"
                           yFract="0.00476767"
                           z3="3.73632"
                           zFract="0.51588645"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64978"
                           xFract="0.50393758"
                           y3="1.90473"
                           yFract="0.26299257"
                           z3="5.24115"
                           zFract="0.72366346"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.2611"
                           xFract="0.72641803"
                           y3="7.20071"
                           yFract="0.9942266"
                           z3="5.4401"
                           zFract="0.75113317"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54362"
                           xFract="0.76542653"
                           y3="1.69538"
                           yFract="0.2340869"
                           z3="3.82355"
                           zFract="0.52793059"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65649"
                           xFract="0.50486405"
                           y3="3.61248"
                           yFract="0.49878744"
                           z3="7.18016"
                           zFract="0.99138919"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72403"
                           xFract="0.51418953"
                           y3="5.58909"
                           yFract="0.77170473"
                           z3="1.87521"
                           zFract="0.25891664"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44406"
                           xFract="0.75167994"
                           y3="3.65739"
                           yFract="0.50498832"
                           z3="1.82769"
                           zFract="0.25235539"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43188"
                           xFract="0.74999821"
                           y3="5.27315"
                           yFract="0.72808181"
                           z3="7.22434"
                           zFract="0.99748927"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64491"
                           xFract="0.50326516"
                           y3="3.72283"
                           yFract="0.51402384"
                           z3="3.44288"
                           zFract="0.47537019"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.74258"
                           xFract="0.51675079"
                           y3="5.29941"
                           yFract="0.73170762"
                           z3="5.3031"
                           zFract="0.73221711"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39138"
                           xFract="0.74440623"
                           y3="3.67362"
                           yFract="0.50722925"
                           z3="5.37375"
                           zFract="0.741972"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40503"
                           xFract="0.74629093"
                           y3="5.61987"
                           yFract="0.77595463"
                           z3="3.60326"
                           zFract="0.4975144"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;;s3s5;s2;;s8s10;s7;s8s10;;s12s13;s7s10s11s13s15;s7s12;s3s8s11;;s2s9s18;s3s8s18;s8s21;s14s17;s2s6s18s21s22;s12s15s22;s16s19;s2s9s18s20s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s6s14s22s24s25s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.417">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00944"
                           xFract="0.00130341"
                           y3="0.00542"
                           yFract="0.00074836"
                           z3="0.02347"
                           zFract="0.00324058"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17184"
                           xFract="0.99024042"
                           y3="1.77643"
                           yFract="0.24527775"
                           z3="1.86666"
                           zFract="0.25773612"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85789"
                           xFract="0.25652521"
                           y3="0.09753"
                           yFract="0.0134663"
                           z3="1.87451"
                           zFract="0.25881999"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70537"
                           xFract="0.23546625"
                           y3="1.71122"
                           yFract="0.23627398"
                           z3="7.15284"
                           zFract="0.98761702"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01876"
                           xFract="0.00259026"
                           y3="0.06138"
                           yFract="0.00847495"
                           z3="3.77109"
                           zFract="0.52068726"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23005"
                           xFract="0.99827767"
                           y3="1.72734"
                           yFract="0.23849973"
                           z3="5.53911"
                           zFract="0.76480382"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73568"
                           xFract="0.23965126"
                           y3="7.15671"
                           yFract="0.98815137"
                           z3="5.38921"
                           zFract="0.74410661"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8177"
                           xFract="0.25097604"
                           y3="1.88107"
                           yFract="0.25972575"
                           z3="3.64928"
                           zFract="0.50386854"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21884"
                           xFract="0.99672987"
                           y3="3.50152"
                           yFract="0.48346681"
                           z3="0.05638"
                           zFract="0.00778458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00824"
                           xFract="0.00113772"
                           y3="5.25884"
                           yFract="0.72610598"
                           z3="1.82659"
                           zFract="0.25220351"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89476"
                           xFract="0.26161598"
                           y3="3.52662"
                           yFract="0.48693246"
                           z3="1.70244"
                           zFract="0.2350617"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80718"
                           xFract="0.24952351"
                           y3="5.51583"
                           yFract="0.76158947"
                           z3="7.22171"
                           zFract="0.99712614"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05636"
                           xFract="0.00778182"
                           y3="3.48819"
                           yFract="0.48162629"
                           z3="3.69323"
                           zFract="0.50993687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17717"
                           xFract="0.99097635"
                           y3="5.50938"
                           yFract="0.76069889"
                           z3="5.46585"
                           zFract="0.75468856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72615"
                           xFract="0.23833542"
                           y3="3.86478"
                           yFract="0.53362336"
                           z3="5.47375"
                           zFract="0.75577934"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77188"
                           xFract="0.24464952"
                           y3="5.47798"
                           yFract="0.75636339"
                           z3="3.49214"
                           zFract="0.48217168"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.4362"
                           xFract="0.47444786"
                           y3="7.1890"
                           yFract="0.99260976"
                           z3="7.16484"
                           zFract="0.98927391"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7138"
                           xFract="0.51277704"
                           y3="1.78603"
                           yFract="0.24660326"
                           z3="1.87583"
                           zFract="0.25900225"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62207"
                           xFract="0.77625839"
                           y3="7.22431"
                           yFract="0.99748513"
                           z3="1.79395"
                           zFract="0.2476968"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3727"
                           xFract="0.74182702"
                           y3="1.85552"
                           yFract="0.25619798"
                           z3="0.01006"
                           zFract="0.00138902"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61861"
                           xFract="0.49963383"
                           y3="0.0353"
                           yFract="0.00487399"
                           z3="3.72981"
                           zFract="0.51498759"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64368"
                           xFract="0.50309533"
                           y3="1.8974"
                           yFract="0.26198049"
                           z3="5.2524"
                           zFract="0.72521679"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.26535"
                           xFract="0.72700484"
                           y3="7.20978"
                           yFract="0.99547892"
                           z3="5.44115"
                           zFract="0.75127815"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54403"
                           xFract="0.76548314"
                           y3="1.69914"
                           yFract="0.23460606"
                           z3="3.81042"
                           zFract="0.52611769"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64309"
                           xFract="0.50301387"
                           y3="3.60943"
                           yFract="0.49836632"
                           z3="7.17814"
                           zFract="0.99111028"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.7285"
                           xFract="0.51480672"
                           y3="5.58702"
                           yFract="0.77141891"
                           z3="1.87191"
                           zFract="0.258461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43192"
                           xFract="0.75000373"
                           y3="3.65205"
                           yFract="0.504251"
                           z3="1.83882"
                           zFract="0.25389215"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43603"
                           xFract="0.75057121"
                           y3="5.27903"
                           yFract="0.72889368"
                           z3="7.22876"
                           zFract="0.99809956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65015"
                           xFract="0.50398866"
                           y3="3.72682"
                           yFract="0.51457475"
                           z3="3.44067"
                           zFract="0.47506505"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.73441"
                           xFract="0.51562273"
                           y3="5.29677"
                           yFract="0.73134311"
                           z3="5.30927"
                           zFract="0.73306902"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41214"
                           xFract="0.74727264"
                           y3="3.6625"
                           yFract="0.50569387"
                           z3="5.37855"
                           zFract="0.74263475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42043"
                           xFract="0.74841726"
                           y3="5.61005"
                           yFract="0.77459874"
                           z3="3.60006"
                           zFract="0.49707257"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;;s3s5;s2;;s8s10;s7;s8s10;;s12s13;s7s10s11s13s15;s7s12;s3s8s11;;s2s9s18;s3s8s18;s8s21;s14s17;s2s6s18s21s22;s12s15s22;s16s19;s2s9s18s20s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s6s14s22s24s25s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.418">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00933"
                           xFract="0.00128822"
                           y3="0.00899"
                           yFract="0.00124128"
                           z3="0.01893"
                           zFract="0.00261373"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17245"
                           xFract="0.99032464"
                           y3="1.79183"
                           yFract="0.24740408"
                           z3="1.87414"
                           zFract="0.2587689"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85466"
                           xFract="0.25607923"
                           y3="0.09662"
                           yFract="0.01334065"
                           z3="1.87522"
                           zFract="0.25891802"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69726"
                           xFract="0.23434648"
                           y3="1.70167"
                           yFract="0.23495538"
                           z3="7.14846"
                           zFract="0.98701226"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03527"
                           xFract="0.00486985"
                           y3="0.05739"
                           yFract="0.00792403"
                           z3="3.7721"
                           zFract="0.52082672"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22788"
                           xFract="0.99797805"
                           y3="1.73482"
                           yFract="0.23953252"
                           z3="5.53366"
                           zFract="0.76405132"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7410"
                           xFract="0.24038581"
                           y3="7.16003"
                           yFract="0.98860977"
                           z3="5.38737"
                           zFract="0.74385256"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81554"
                           xFract="0.2506778"
                           y3="1.88569"
                           yFract="0.26036365"
                           z3="3.64945"
                           zFract="0.50389201"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21702"
                           xFract="0.99647858"
                           y3="3.51389"
                           yFract="0.48517478"
                           z3="0.05315"
                           zFract="0.0073386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01156"
                           xFract="0.00159613"
                           y3="5.25091"
                           yFract="0.72501106"
                           z3="1.82908"
                           zFract="0.25254732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89462"
                           xFract="0.26159665"
                           y3="3.52878"
                           yFract="0.48723069"
                           z3="1.70815"
                           zFract="0.2358501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80596"
                           xFract="0.24935506"
                           y3="5.51896"
                           yFract="0.76202164"
                           z3="7.22151"
                           zFract="0.99709853"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04814"
                           xFract="0.00664685"
                           y3="3.4840"
                           yFract="0.48104777"
                           z3="3.69046"
                           zFract="0.5095544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17097"
                           xFract="0.9901203"
                           y3="5.50645"
                           yFract="0.76029434"
                           z3="5.47554"
                           zFract="0.75602649"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72724"
                           xFract="0.23848592"
                           y3="3.85741"
                           yFract="0.53260576"
                           z3="5.47372"
                           zFract="0.7557752"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76783"
                           xFract="0.24409032"
                           y3="5.48484"
                           yFract="0.75731057"
                           z3="3.49251"
                           zFract="0.48222277"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.43845"
                           xFract="0.47475852"
                           y3="7.19162"
                           yFract="0.99297151"
                           z3="7.16108"
                           zFract="0.98875475"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71191"
                           xFract="0.51251608"
                           y3="1.78075"
                           yFract="0.24587423"
                           z3="1.86849"
                           zFract="0.25798879"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.61851"
                           xFract="0.77576685"
                           y3="7.23656"
                           yFract="0.99917653"
                           z3="1.7840"
                           zFract="0.24632297"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37163"
                           xFract="0.74167928"
                           y3="1.84169"
                           yFract="0.25428842"
                           z3="0.01587"
                           zFract="0.00219123"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62017"
                           xFract="0.49984922"
                           y3="0.03598"
                           yFract="0.00496788"
                           z3="3.72224"
                           zFract="0.51394238"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6368"
                           xFract="0.50214538"
                           y3="1.89044"
                           yFract="0.2610195"
                           z3="5.26512"
                           zFract="0.72697308"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.27062"
                           xFract="0.72773249"
                           y3="7.2189"
                           yFract="0.99673815"
                           z3="5.44374"
                           zFract="0.75163576"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54369"
                           xFract="0.76543619"
                           y3="1.70393"
                           yFract="0.23526743"
                           z3="3.79566"
                           zFract="0.52407973"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62902"
                           xFract="0.50107117"
                           y3="3.60622"
                           yFract="0.4979231"
                           z3="7.17648"
                           zFract="0.99088108"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73224"
                           xFract="0.51532311"
                           y3="5.58472"
                           yFract="0.77110135"
                           z3="1.86759"
                           zFract="0.25786452"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41981"
                           xFract="0.74833166"
                           y3="3.6462"
                           yFract="0.50344327"
                           z3="1.85018"
                           zFract="0.25546067"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44019"
                           xFract="0.7511456"
                           y3="5.28619"
                           yFract="0.72988229"
                           z3="7.23345"
                           zFract="0.99874712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65505"
                           xFract="0.50466522"
                           y3="3.73016"
                           yFract="0.51503592"
                           z3="3.43939"
                           zFract="0.47488831"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.7248"
                           xFract="0.51429584"
                           y3="5.29507"
                           yFract="0.73110838"
                           z3="5.3162"
                           zFract="0.73402587"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43386"
                           xFract="0.75027159"
                           y3="3.65065"
                           yFract="0.5040577"
                           z3="5.38315"
                           zFract="0.74326989"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43687"
                           xFract="0.75068719"
                           y3="5.59899"
                           yFract="0.77307165"
                           z3="3.59682"
                           zFract="0.49662521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;;s3s5;s2;;s8s10;s7;s8s10;;s8s12s13;s7s10s11s13s15;s7s12;s3s8s11;;s2s9s18;s3s8s18;s8s21;s14s17;s2s6s18s21s22;s12s15s22;s16s19;s2s9s18s20s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s6s14s22s24s25s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.419">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00873"
                           xFract="0.00120538"
                           y3="0.01191"
                           yFract="0.00164445"
                           z3="0.01459"
                           zFract="0.00201449"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17373"
                           xFract="0.99050138"
                           y3="1.80752"
                           yFract="0.24957045"
                           z3="1.88132"
                           zFract="0.25976027"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85095"
                           xFract="0.25556698"
                           y3="0.09547"
                           yFract="0.01318187"
                           z3="1.87568"
                           zFract="0.25898154"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69065"
                           xFract="0.23343381"
                           y3="1.6932"
                           yFract="0.2337859"
                           z3="7.14471"
                           zFract="0.98649449"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0516"
                           xFract="0.00712459"
                           y3="0.05286"
                           yFract="0.00729856"
                           z3="3.7717"
                           zFract="0.52077149"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22554"
                           xFract="0.99765496"
                           y3="1.74298"
                           yFract="0.2406592"
                           z3="5.52781"
                           zFract="0.76324359"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74731"
                           xFract="0.24125705"
                           y3="7.16362"
                           yFract="0.98910546"
                           z3="5.38558"
                           zFract="0.74360541"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81363"
                           xFract="0.25041408"
                           y3="1.89006"
                           yFract="0.26096703"
                           z3="3.64966"
                           zFract="0.50392101"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21545"
                           xFract="0.9962618"
                           y3="3.52674"
                           yFract="0.48694902"
                           z3="0.04951"
                           zFract="0.00683601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01502"
                           xFract="0.00207386"
                           y3="5.24394"
                           yFract="0.72404869"
                           z3="1.83141"
                           zFract="0.25286903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89412"
                           xFract="0.26152761"
                           y3="3.53125"
                           yFract="0.48757174"
                           z3="1.71397"
                           zFract="0.23665369"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80447"
                           xFract="0.24914933"
                           y3="5.52112"
                           yFract="0.76231988"
                           z3="7.22223"
                           zFract="0.99719794"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03952"
                           xFract="0.00545666"
                           y3="3.48106"
                           yFract="0.48064183"
                           z3="3.68745"
                           zFract="0.5091388"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16463"
                           xFract="0.98924491"
                           y3="5.50299"
                           yFract="0.75981661"
                           z3="5.48491"
                           zFract="0.75732024"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72873"
                           xFract="0.23869165"
                           y3="3.84868"
                           yFract="0.53140038"
                           z3="5.47335"
                           zFract="0.75572411"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76403"
                           xFract="0.24356564"
                           y3="5.49108"
                           yFract="0.75817215"
                           z3="3.49343"
                           zFract="0.4823498"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.44234"
                           xFract="0.47529563"
                           y3="7.19494"
                           yFract="0.99342991"
                           z3="7.1576"
                           zFract="0.98827425"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70995"
                           xFract="0.51224545"
                           y3="1.77522"
                           yFract="0.24511068"
                           z3="1.86093"
                           zFract="0.25694495"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.61385"
                           xFract="0.77512342"
                           y3="0.00604"
                           yFract="0.00083396"
                           z3="1.77411"
                           zFract="0.24495742"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37047"
                           xFract="0.74151912"
                           y3="1.8274"
                           yFract="0.25231535"
                           z3="0.02138"
                           zFract="0.00295201"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6212"
                           xFract="0.49999144"
                           y3="0.03653"
                           yFract="0.00504382"
                           z3="3.71375"
                           zFract="0.51277013"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62931"
                           xFract="0.50111121"
                           y3="1.88393"
                           yFract="0.26012064"
                           z3="5.2791"
                           zFract="0.72890335"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.27683"
                           xFract="0.72858992"
                           y3="7.22793"
                           yFract="0.99798496"
                           z3="5.44768"
                           zFract="0.75217976"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54255"
                           xFract="0.76527879"
                           y3="1.70955"
                           yFract="0.2360434"
                           z3="3.77952"
                           zFract="0.52185122"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61457"
                           xFract="0.49907601"
                           y3="3.6029"
                           yFract="0.4974647"
                           z3="7.17519"
                           zFract="0.99070296"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73523"
                           xFract="0.51573595"
                           y3="5.58225"
                           yFract="0.7707603"
                           z3="1.86231"
                           zFract="0.2571355"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40794"
                           xFract="0.74669273"
                           y3="3.63993"
                           yFract="0.50257755"
                           z3="1.86148"
                           zFract="0.25702089"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44423"
                           xFract="0.75170341"
                           y3="5.29446"
                           yFract="0.73102416"
                           z3="7.23837"
                           zFract="0.99942644"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65953"
                           xFract="0.50528379"
                           y3="3.73281"
                           yFract="0.51540181"
                           z3="3.43917"
                           zFract="0.47485794"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71411"
                           xFract="0.51281984"
                           y3="5.29429"
                           yFract="0.73100068"
                           z3="5.32375"
                           zFract="0.73506833"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45608"
                           xFract="0.75333958"
                           y3="3.63827"
                           yFract="0.50234835"
                           z3="5.3876"
                           zFract="0.74388431"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45407"
                           xFract="0.75306205"
                           y3="5.58692"
                           yFract="0.77140511"
                           z3="3.59364"
                           zFract="0.49618614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
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                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
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                     <bond atomRefs2="a18 a21" order="S"/>
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                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
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                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;;s3s5;s2;;s8s10;s7;s8s10;;s8s12s13;s7s10s11s13s15;s7s12;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s8s21;s14s17;s2s6s18s19s21s22;s12s15s22;s16;s2s9s18s20s26;s14s23s25;s8s11s16s18s22s26s27;s15s16s17s23s25s28s29;s6s14s22s24s25s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.420">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00763"
                           xFract="0.0010535"
                           y3="0.01415"
                           yFract="0.00195374"
                           z3="0.01052"
                           zFract="0.00145253"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17567"
                           xFract="0.99076924"
                           y3="1.82325"
                           yFract="0.25174235"
                           z3="1.88804"
                           zFract="0.26068812"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8468"
                           xFract="0.25499398"
                           y3="0.0941"
                           yFract="0.01299271"
                           z3="1.87587"
                           zFract="0.25900777"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6856"
                           xFract="0.23273654"
                           y3="1.68594"
                           yFract="0.23278349"
                           z3="7.1417"
                           zFract="0.98607889"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0674"
                           xFract="0.00930615"
                           y3="0.04792"
                           yFract="0.00661648"
                           z3="3.76991"
                           zFract="0.52052434"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22303"
                           xFract="0.9973084"
                           y3="1.75169"
                           yFract="0.24186182"
                           z3="5.52163"
                           zFract="0.76239029"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75452"
                           xFract="0.24225256"
                           y3="7.16741"
                           yFract="0.98962875"
                           z3="5.38388"
                           zFract="0.74337068"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81207"
                           xFract="0.25019869"
                           y3="1.89412"
                           yFract="0.26152761"
                           z3="3.64991"
                           zFract="0.50395553"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21413"
                           xFract="0.99607954"
                           y3="3.53985"
                           yFract="0.48875917"
                           z3="0.04555"
                           zFract="0.00628924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01853"
                           xFract="0.0025585"
                           y3="5.23802"
                           yFract="0.72323129"
                           z3="1.83353"
                           zFract="0.25316174"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89328"
                           xFract="0.26141163"
                           y3="3.53399"
                           yFract="0.48795006"
                           z3="1.71984"
                           zFract="0.23746418"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80273"
                           xFract="0.24890908"
                           y3="5.52229"
                           yFract="0.76248142"
                           z3="7.22382"
                           zFract="0.99741747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03067"
                           xFract="0.00423471"
                           y3="3.47946"
                           yFract="0.48042091"
                           z3="3.68426"
                           zFract="0.50869835"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15829"
                           xFract="0.98836952"
                           y3="5.49905"
                           yFract="0.7592726"
                           z3="5.49382"
                           zFract="0.75855047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73056"
                           xFract="0.23894432"
                           y3="3.83872"
                           yFract="0.53002517"
                           z3="5.47262"
                           zFract="0.75562332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7606"
                           xFract="0.24309205"
                           y3="5.49655"
                           yFract="0.75892741"
                           z3="3.49491"
                           zFract="0.48255415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.44778"
                           xFract="0.47604675"
                           y3="7.19888"
                           yFract="0.99397392"
                           z3="7.15448"
                           zFract="0.98784346"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70785"
                           xFract="0.5119555"
                           y3="1.76956"
                           yFract="0.24432919"
                           z3="1.85325"
                           zFract="0.25588455"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.60823"
                           xFract="0.77434745"
                           y3="0.01761"
                           yFract="0.00243147"
                           z3="1.76447"
                           zFract="0.24362639"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36926"
                           xFract="0.74135205"
                           y3="1.81293"
                           yFract="0.25031743"
                           z3="0.02653"
                           zFract="0.00366309"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62182"
                           xFract="0.50007704"
                           y3="0.03691"
                           yFract="0.00509629"
                           z3="3.7045"
                           zFract="0.51149295"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62136"
                           xFract="0.50001353"
                           y3="1.87792"
                           yFract="0.25929082"
                           z3="5.29408"
                           zFract="0.73097169"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28385"
                           xFract="0.7295592"
                           y3="7.23672"
                           yFract="0.99919862"
                           z3="5.45274"
                           zFract="0.75287842"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54055"
                           xFract="0.76500264"
                           y3="1.71583"
                           yFract="0.2369105"
                           z3="3.76229"
                           zFract="0.51947222"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6000"
                           xFract="0.49706428"
                           y3="3.59951"
                           yFract="0.49699663"
                           z3="7.17427"
                           zFract="0.99057594"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73745"
                           xFract="0.51604247"
                           y3="5.57968"
                           yFract="0.77040546"
                           z3="1.85617"
                           zFract="0.25628773"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39651"
                           xFract="0.74511455"
                           y3="3.63332"
                           yFract="0.50166489"
                           z3="1.87244"
                           zFract="0.25853418"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4480"
                           xFract="0.75222395"
                           y3="5.30367"
                           yFract="0.73229581"
                           z3="0.00096"
                           zFract="0.00013255"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66345"
                           xFract="0.50582504"
                           y3="3.73473"
                           yFract="0.51566691"
                           z3="3.44013"
                           zFract="0.47499049"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70269"
                           xFract="0.51124304"
                           y3="5.29438"
                           yFract="0.73101311"
                           z3="5.33173"
                           zFract="0.73617015"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47832"
                           xFract="0.75641033"
                           y3="3.62561"
                           yFract="0.50060034"
                           z3="5.39192"
                           zFract="0.74448079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47174"
                           xFract="0.75550181"
                           y3="5.57411"
                           yFract="0.76963639"
                           z3="3.59061"
                           zFract="0.49576777"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;;s3s5;s2;;s8s10;s7;s8s10;;s8s12s13;s7s10s11s13s15;s7s12;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s4s8s21;s14s17;s2s6s18s19s21s22;s12s15s22;s16;s2s9s18s20s26;s9s26s27;s8s11s16s18s22s26s27;s15s16s17s23s25s29;s6s14s22s24s25s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.421">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00604"
                           xFract="0.00083396"
                           y3="0.0157"
                           yFract="0.00216775"
                           z3="0.00675"
                           zFract="0.000932"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17827"
                           xFract="0.99112823"
                           y3="1.83876"
                           yFract="0.25388387"
                           z3="1.89412"
                           zFract="0.26152761"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84226"
                           xFract="0.25436712"
                           y3="0.09254"
                           yFract="0.01277731"
                           z3="1.87573"
                           zFract="0.25898844"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68209"
                           xFract="0.23225191"
                           y3="1.68005"
                           yFract="0.23197024"
                           z3="7.13947"
                           zFract="0.98577098"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08236"
                           xFract="0.01137173"
                           y3="0.04271"
                           yFract="0.00589712"
                           z3="3.76677"
                           zFract="0.52009079"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2204"
                           xFract="0.99694526"
                           y3="1.76077"
                           yFract="0.24311552"
                           z3="5.51518"
                           zFract="0.76149972"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7625"
                           xFract="0.24335439"
                           y3="7.17133"
                           yFract="0.99017"
                           z3="5.38231"
                           zFract="0.74315391"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8109"
                           xFract="0.25003714"
                           y3="1.89785"
                           yFract="0.26204262"
                           z3="3.6502"
                           zFract="0.50399557"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21308"
                           xFract="0.99593457"
                           y3="3.55296"
                           yFract="0.49056931"
                           z3="0.04138"
                           zFract="0.00571348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0220"
                           xFract="0.00303762"
                           y3="5.23319"
                           yFract="0.7225644"
                           z3="1.83539"
                           zFract="0.25341856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89212"
                           xFract="0.26125146"
                           y3="3.53696"
                           yFract="0.48836014"
                           z3="1.72567"
                           zFract="0.23826914"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8008"
                           xFract="0.2486426"
                           y3="5.52252"
                           yFract="0.76251318"
                           z3="7.22622"
                           zFract="0.99774885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02177"
                           xFract="0.00300586"
                           y3="3.47929"
                           yFract="0.48039744"
                           z3="3.68095"
                           zFract="0.50824133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15213"
                           xFract="0.98751899"
                           y3="5.49476"
                           yFract="0.75868026"
                           z3="5.50215"
                           zFract="0.75970062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73263"
                           xFract="0.23923014"
                           y3="3.82769"
                           yFract="0.52850222"
                           z3="5.47152"
                           zFract="0.75547144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75761"
                           xFract="0.24267921"
                           y3="5.50114"
                           yFract="0.75956117"
                           z3="3.49697"
                           zFract="0.48283858"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.45466"
                           xFract="0.47699669"
                           y3="7.20333"
                           yFract="0.99458835"
                           z3="7.15177"
                           zFract="0.98746929"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70557"
                           xFract="0.51164069"
                           y3="1.76383"
                           yFract="0.24353803"
                           z3="1.84555"
                           zFract="0.25482139"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.60177"
                           xFract="0.7734555"
                           y3="0.02855"
                           yFract="0.003942"
                           z3="1.75531"
                           zFract="0.24236164"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36805"
                           xFract="0.74118498"
                           y3="1.79858"
                           yFract="0.24833608"
                           z3="0.03122"
                           zFract="0.00431065"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62213"
                           xFract="0.50011985"
                           y3="0.03709"
                           yFract="0.00512114"
                           z3="3.6947"
                           zFract="0.51013984"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61314"
                           xFract="0.49887857"
                           y3="1.87246"
                           yFract="0.25853694"
                           z3="5.30978"
                           zFract="0.73313944"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.29155"
                           xFract="0.73062236"
                           y3="0.00261"
                           yFract="0.00036037"
                           z3="5.45866"
                           zFract="0.75369581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53768"
                           xFract="0.76460637"
                           y3="1.72253"
                           yFract="0.23783559"
                           z3="3.74429"
                           zFract="0.5169869"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5856"
                           xFract="0.49507603"
                           y3="3.59608"
                           yFract="0.49652304"
                           z3="7.17372"
                           zFract="0.9905"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.7389"
                           xFract="0.51624268"
                           y3="5.57702"
                           yFract="0.77003818"
                           z3="1.84931"
                           zFract="0.25534054"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38573"
                           xFract="0.74362612"
                           y3="3.62649"
                           yFract="0.50072185"
                           z3="1.88276"
                           zFract="0.2599591"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4514"
                           xFract="0.7526934"
                           y3="5.31362"
                           yFract="0.73366964"
                           z3="0.0062"
                           zFract="0.00085606"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66671"
                           xFract="0.50627516"
                           y3="3.73593"
                           yFract="0.5158326"
                           z3="3.44235"
                           zFract="0.47529701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69088"
                           xFract="0.50961239"
                           y3="5.29529"
                           yFract="0.73113876"
                           z3="5.3400"
                           zFract="0.73731202"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50009"
                           xFract="0.75941619"
                           y3="3.61288"
                           yFract="0.49884267"
                           z3="5.39616"
                           zFract="0.74506622"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48956"
                           xFract="0.75796228"
                           y3="5.56081"
                           yFract="0.76780001"
                           z3="3.58783"
                           zFract="0.49538393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;;s3s5;s2;;s8s10;s7;s8s10;;s8s12s13;s7s10s11s13s15;s7s12;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s4s8s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s16;s2s9s18s20s24s26;s9s26s27;s8s11s16s18s22s26s27;s12s15s16s17s25s29;s6s14s22s24s25s29s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.422">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00403"
                           xFract="0.00055644"
                           y3="0.01657"
                           yFract="0.00228788"
                           z3="0.00332"
                           zFract="0.0004584"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18149"
                           xFract="0.99157283"
                           y3="1.85381"
                           yFract="0.25596187"
                           z3="1.89939"
                           zFract="0.26225526"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83737"
                           xFract="0.25369194"
                           y3="0.09083"
                           yFract="0.01254121"
                           z3="1.87525"
                           zFract="0.25892217"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68009"
                           xFract="0.23197576"
                           y3="1.67559"
                           yFract="0.23135443"
                           z3="7.13808"
                           zFract="0.98557906"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09617"
                           xFract="0.01327852"
                           y3="0.03738"
                           yFract="0.00516118"
                           z3="3.76236"
                           zFract="0.51948188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21771"
                           xFract="0.99657385"
                           y3="1.77001"
                           yFract="0.24439132"
                           z3="5.50855"
                           zFract="0.76058429"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77113"
                           xFract="0.24454596"
                           y3="7.17528"
                           yFract="0.99071539"
                           z3="5.38092"
                           zFract="0.74296198"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81018"
                           xFract="0.24993773"
                           y3="1.90123"
                           yFract="0.26250931"
                           z3="3.65054"
                           zFract="0.50404251"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2123"
                           xFract="0.99582687"
                           y3="3.56585"
                           yFract="0.49234908"
                           z3="0.03708"
                           zFract="0.00511976"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02534"
                           xFract="0.00349878"
                           y3="5.22952"
                           yFract="0.72205767"
                           z3="1.83697"
                           zFract="0.25363672"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89069"
                           xFract="0.26105402"
                           y3="3.54011"
                           yFract="0.48879507"
                           z3="1.73138"
                           zFract="0.23905754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79873"
                           xFract="0.24835679"
                           y3="5.52187"
                           yFract="0.76242343"
                           z3="7.22935"
                           zFract="0.99818102"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01301"
                           xFract="0.00179634"
                           y3="3.48059"
                           yFract="0.48057694"
                           z3="3.67759"
                           zFract="0.5077774"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14632"
                           xFract="0.98671679"
                           y3="5.49022"
                           yFract="0.75805341"
                           z3="5.50979"
                           zFract="0.7607555"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73485"
                           xFract="0.23953666"
                           y3="3.81577"
                           yFract="0.52685638"
                           z3="5.47005"
                           zFract="0.75526847"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75515"
                           xFract="0.24233955"
                           y3="5.50474"
                           yFract="0.76005823"
                           z3="3.49957"
                           zFract="0.48319757"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.4628"
                           xFract="0.47812061"
                           y3="7.20818"
                           yFract="0.99525801"
                           z3="7.14953"
                           zFract="0.98716"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70304"
                           xFract="0.51129137"
                           y3="1.75816"
                           yFract="0.24275515"
                           z3="1.83792"
                           zFract="0.25376789"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59462"
                           xFract="0.77246827"
                           y3="0.03868"
                           yFract="0.00534068"
                           z3="1.7468"
                           zFract="0.24118664"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36691"
                           xFract="0.74102758"
                           y3="1.78468"
                           yFract="0.24641686"
                           z3="0.03538"
                           zFract="0.00488504"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62227"
                           xFract="0.50013918"
                           y3="0.03703"
                           yFract="0.00511286"
                           z3="3.68454"
                           zFract="0.50873701"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60481"
                           xFract="0.49772842"
                           y3="1.86758"
                           yFract="0.25786314"
                           z3="5.32589"
                           zFract="0.7353638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.29978"
                           xFract="0.73175871"
                           y3="0.01055"
                           yFract="0.00145667"
                           z3="5.46515"
                           zFract="0.75459191"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53392"
                           xFract="0.76408722"
                           y3="1.72944"
                           yFract="0.23878968"
                           z3="3.72585"
                           zFract="0.51444082"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57164"
                           xFract="0.49314852"
                           y3="3.59267"
                           yFract="0.49605221"
                           z3="7.17355"
                           zFract="0.99047652"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73961"
                           xFract="0.51634071"
                           y3="5.57433"
                           yFract="0.76966676"
                           z3="1.84186"
                           zFract="0.25431189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37576"
                           xFract="0.74224953"
                           y3="3.61956"
                           yFract="0.499765"
                           z3="1.89219"
                           zFract="0.26126113"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4543"
                           xFract="0.75309381"
                           y3="5.32409"
                           yFract="0.73511527"
                           z3="0.01151"
                           zFract="0.00158922"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66923"
                           xFract="0.50662311"
                           y3="3.7364"
                           yFract="0.5158975"
                           z3="3.44588"
                           zFract="0.47578441"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67901"
                           xFract="0.50797346"
                           y3="5.29696"
                           yFract="0.73136934"
                           z3="5.34839"
                           zFract="0.73847046"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52093"
                           xFract="0.76229364"
                           y3="3.60034"
                           yFract="0.49711123"
                           z3="5.40035"
                           zFract="0.74564475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50721"
                           xFract="0.76039928"
                           y3="5.5473"
                           yFract="0.76593464"
                           z3="3.58538"
                           zFract="0.49504565"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
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                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
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                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
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                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;;s3s5;s2;;s8s10;s7;s8s10;;s8s12s13;s7s10s11s13s15;s7s12;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s4s8s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s16;s2s9s18s20s24s26;s9s26s27;s8s11s16s18s22s26s27;s7s12s15s16s17s25s29;s6s14s22s24s25s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.423">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00164"
                           xFract="0.00022644"
                           y3="0.0168"
                           yFract="0.00231963"
                           z3="0.00027"
                           zFract="0.00003728"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1853"
                           xFract="0.99209889"
                           y3="1.86817"
                           yFract="0.25794461"
                           z3="1.90372"
                           zFract="0.26285312"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83221"
                           xFract="0.25297949"
                           y3="0.08901"
                           yFract="0.01228991"
                           z3="1.8744"
                           zFract="0.2588048"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67951"
                           xFract="0.23189568"
                           y3="1.6726"
                           yFract="0.23094159"
                           z3="7.13752"
                           zFract="0.98550174"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10859"
                           xFract="0.01499339"
                           y3="0.03207"
                           yFract="0.00442801"
                           z3="3.7568"
                           zFract="0.51871419"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21504"
                           xFract="0.99620519"
                           y3="1.77921"
                           yFract="0.2456616"
                           z3="5.50181"
                           zFract="0.75965368"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78025"
                           xFract="0.24580519"
                           y3="7.17921"
                           yFract="0.99125802"
                           z3="5.37974"
                           zFract="0.74279906"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80993"
                           xFract="0.24990321"
                           y3="1.90424"
                           yFract="0.26292491"
                           z3="3.65091"
                           zFract="0.5040936"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21179"
                           xFract="0.99575645"
                           y3="3.57832"
                           yFract="0.49407085"
                           z3="0.03277"
                           zFract="0.00452467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0285"
                           xFract="0.00393509"
                           y3="5.22702"
                           yFract="0.72171249"
                           z3="1.83822"
                           zFract="0.25380931"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88901"
                           xFract="0.26082206"
                           y3="3.5434"
                           yFract="0.48924933"
                           z3="1.73694"
                           zFract="0.23982523"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79658"
                           xFract="0.24805993"
                           y3="5.52041"
                           yFract="0.76222184"
                           z3="7.2331"
                           zFract="0.9986988"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00456"
                           xFract="0.00062961"
                           y3="3.48335"
                           yFract="0.48095802"
                           z3="3.67423"
                           zFract="0.50731347"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1410"
                           xFract="0.98598223"
                           y3="5.48554"
                           yFract="0.75740722"
                           z3="5.51664"
                           zFract="0.76170131"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73715"
                           xFract="0.23985423"
                           y3="3.80315"
                           yFract="0.5251139"
                           z3="5.46822"
                           zFract="0.75501579"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75329"
                           xFract="0.24208273"
                           y3="5.50729"
                           yFract="0.76041032"
                           z3="3.50271"
                           zFract="0.48363112"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.47201"
                           xFract="0.47939227"
                           y3="7.2133"
                           yFract="0.99596494"
                           z3="7.14781"
                           zFract="0.98692251"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70021"
                           xFract="0.51090062"
                           y3="1.75262"
                           yFract="0.24199022"
                           z3="1.83046"
                           zFract="0.25273786"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58696"
                           xFract="0.77141063"
                           y3="0.04786"
                           yFract="0.00660819"
                           z3="1.73913"
                           zFract="0.24012761"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36588"
                           xFract="0.74088536"
                           y3="1.77149"
                           yFract="0.24459567"
                           z3="0.03895"
                           zFract="0.00537796"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62232"
                           xFract="0.50014608"
                           y3="0.03674"
                           yFract="0.00507282"
                           z3="3.67422"
                           zFract="0.50731209"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59656"
                           xFract="0.49658931"
                           y3="1.86329"
                           yFract="0.25727081"
                           z3="5.34215"
                           zFract="0.73760888"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.30841"
                           xFract="0.73295028"
                           y3="0.01791"
                           yFract="0.00247289"
                           z3="5.47192"
                           zFract="0.75552666"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52929"
                           xFract="0.76344794"
                           y3="1.73636"
                           yFract="0.23974515"
                           z3="3.70732"
                           zFract="0.51188232"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55835"
                           xFract="0.49131353"
                           y3="3.58931"
                           yFract="0.49558828"
                           z3="7.17375"
                           zFract="0.99050414"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73959"
                           xFract="0.51633795"
                           y3="5.57161"
                           yFract="0.7692912"
                           z3="1.8340"
                           zFract="0.25322664"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36676"
                           xFract="0.74100686"
                           y3="3.61265"
                           yFract="0.49881091"
                           z3="1.90049"
                           zFract="0.26240714"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45662"
                           xFract="0.75341414"
                           y3="5.33488"
                           yFract="0.73660508"
                           z3="0.01685"
                           zFract="0.00232654"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67094"
                           xFract="0.50685921"
                           y3="3.73619"
                           yFract="0.5158685"
                           z3="3.45073"
                           zFract="0.47645406"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66736"
                           xFract="0.50636491"
                           y3="5.29933"
                           yFract="0.73169657"
                           z3="5.35676"
                           zFract="0.73962613"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5404"
                           xFract="0.76498193"
                           y3="3.58819"
                           yFract="0.49543364"
                           z3="5.40451"
                           zFract="0.74621914"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52439"
                           xFract="0.76277138"
                           y3="5.53383"
                           yFract="0.76407479"
                           z3="3.58331"
                           zFract="0.49475984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;;s3s5;s2;;s8s10;s7;s8s10;;s8s12s13;s7s10s11s13s15;s7s12;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s4s8s21;s6s21s22;s2s6s18s19s21s22s23;s4s12s15s22;s16;s2s9s18s20s24s26;s9s26s27;s8s11s16s18s22s26s27;s7s12s15s16s17s25s29;s6s14s22s24s25s30;s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.424">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24149"
                           xFract="0.99985723"
                           y3="0.01644"
                           yFract="0.00226993"
                           z3="7.24011"
                           zFract="0.99966669"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18965"
                           xFract="0.99269951"
                           y3="1.88164"
                           yFract="0.25980445"
                           z3="1.9070"
                           zFract="0.263306"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82683"
                           xFract="0.25223665"
                           y3="0.08709"
                           yFract="0.01202481"
                           z3="1.87316"
                           zFract="0.25863359"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68024"
                           xFract="0.23199647"
                           y3="1.67107"
                           yFract="0.23073034"
                           z3="7.13781"
                           zFract="0.98554178"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11945"
                           xFract="0.01649287"
                           y3="0.02693"
                           yFract="0.00371832"
                           z3="3.75025"
                           zFract="0.51780981"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21248"
                           xFract="0.99585172"
                           y3="1.78817"
                           yFract="0.24689873"
                           z3="5.49505"
                           zFract="0.7587203"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7897"
                           xFract="0.24710999"
                           y3="7.18305"
                           yFract="0.99178822"
                           z3="5.3788"
                           zFract="0.74266927"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81015"
                           xFract="0.24993359"
                           y3="1.90687"
                           yFract="0.26328805"
                           z3="3.65133"
                           zFract="0.50415159"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21157"
                           xFract="0.99572608"
                           y3="3.59017"
                           yFract="0.49570702"
                           z3="0.02855"
                           zFract="0.003942"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03141"
                           xFract="0.00433689"
                           y3="5.22568"
                           yFract="0.72152747"
                           z3="1.83912"
                           zFract="0.25393357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88714"
                           xFract="0.26056386"
                           y3="3.54678"
                           yFract="0.48971602"
                           z3="1.7423"
                           zFract="0.24056531"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79441"
                           xFract="0.24776031"
                           y3="5.51823"
                           yFract="0.76192084"
                           z3="7.23738"
                           zFract="0.99928975"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23911"
                           xFract="0.99952862"
                           y3="3.48754"
                           yFract="0.48153655"
                           z3="3.67092"
                           zFract="0.50685645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1363"
                           xFract="0.98533329"
                           y3="5.48081"
                           yFract="0.75675414"
                           z3="5.52262"
                           zFract="0.76252699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73945"
                           xFract="0.2401718"
                           y3="3.79003"
                           yFract="0.52330237"
                           z3="5.46604"
                           zFract="0.75471479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7521"
                           xFract="0.24191843"
                           y3="5.50874"
                           yFract="0.76061053"
                           z3="3.50635"
                           zFract="0.48413371"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.48209"
                           xFract="0.48078405"
                           y3="7.21854"
                           yFract="0.99668845"
                           z3="7.14664"
                           zFract="0.98676097"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69704"
                           xFract="0.51046293"
                           y3="1.74732"
                           yFract="0.24125843"
                           z3="1.82323"
                           zFract="0.25173959"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57892"
                           xFract="0.77030052"
                           y3="0.05595"
                           yFract="0.00772521"
                           z3="1.73245"
                           zFract="0.23920528"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36501"
                           xFract="0.74076524"
                           y3="1.75927"
                           yFract="0.24290841"
                           z3="0.04188"
                           zFract="0.00578251"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62241"
                           xFract="0.50015851"
                           y3="0.03621"
                           yFract="0.00499964"
                           z3="3.66394"
                           zFract="0.5058927"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58854"
                           xFract="0.49548196"
                           y3="1.85957"
                           yFract="0.25675717"
                           z3="5.35827"
                           zFract="0.73983462"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3173"
                           xFract="0.73417775"
                           y3="0.02462"
                           yFract="0.00339937"
                           z3="5.4787"
                           zFract="0.7564628"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52381"
                           xFract="0.76269129"
                           y3="1.74308"
                           yFract="0.240673"
                           z3="3.6890"
                           zFract="0.50935282"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54591"
                           xFract="0.48959589"
                           y3="3.58606"
                           yFract="0.49513954"
                           z3="7.17434"
                           zFract="0.9905856"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73888"
                           xFract="0.51623992"
                           y3="5.56888"
                           yFract="0.76891426"
                           z3="1.82586"
                           zFract="0.25210272"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35882"
                           xFract="0.73991056"
                           y3="3.60585"
                           yFract="0.49787201"
                           z3="1.90749"
                           zFract="0.26337365"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4583"
                           xFract="0.7536461"
                           y3="5.3458"
                           yFract="0.73811285"
                           z3="0.02214"
                           zFract="0.00305695"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67179"
                           xFract="0.50697657"
                           y3="3.73536"
                           yFract="0.5157539"
                           z3="3.45688"
                           zFract="0.47730322"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65617"
                           xFract="0.50481987"
                           y3="5.30234"
                           yFract="0.73211218"
                           z3="5.36499"
                           zFract="0.74076247"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.55813"
                           xFract="0.76742997"
                           y3="3.57661"
                           yFract="0.49383475"
                           z3="5.40867"
                           zFract="0.74679352"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54084"
                           xFract="0.76504268"
                           y3="5.52061"
                           yFract="0.76224946"
                           z3="3.58166"
                           zFract="0.49453202"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s3s5;s2;;s8s10;s7;s2s6;;s8s12;s7s10s11s15;s7s12;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s4s8s15s21;s1s6s21s22;s2s6s13s18s19s21s22s23;s4s12s15s22;s16;s2s9s13s18s20s24s26;s9s26s27;s8s11s16s18s22s26s27;s7s12s15s16s17s25s29;s6s13s14s22s24s25s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.425">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23861"
                           xFract="0.99945958"
                           y3="0.01556"
                           yFract="0.00214842"
                           z3="7.2378"
                           zFract="0.99934774"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19447"
                           xFract="0.99336502"
                           y3="1.89408"
                           yFract="0.26152209"
                           z3="1.90914"
                           zFract="0.26360147"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8213"
                           xFract="0.25147311"
                           y3="0.08511"
                           yFract="0.01175143"
                           z3="1.87153"
                           zFract="0.25840853"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68213"
                           xFract="0.23225743"
                           y3="1.67095"
                           yFract="0.23071377"
                           z3="7.1389"
                           zFract="0.98569228"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12861"
                           xFract="0.01775762"
                           y3="0.02205"
                           yFract="0.00304452"
                           z3="3.74284"
                           zFract="0.51678669"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21013"
                           xFract="0.99552725"
                           y3="1.79668"
                           yFract="0.24807374"
                           z3="5.48832"
                           zFract="0.75779107"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79933"
                           xFract="0.24843963"
                           y3="7.18676"
                           yFract="0.99230047"
                           z3="5.37811"
                           zFract="0.742574"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81084"
                           xFract="0.25002886"
                           y3="1.90911"
                           yFract="0.26359733"
                           z3="3.65178"
                           zFract="0.50421372"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21164"
                           xFract="0.99573574"
                           y3="3.60128"
                           yFract="0.49724102"
                           z3="0.02451"
                           zFract="0.00338418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03405"
                           xFract="0.0047014"
                           y3="5.22549"
                           yFract="0.72150123"
                           z3="1.83966"
                           zFract="0.25400813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88513"
                           xFract="0.26028633"
                           y3="3.55024"
                           yFract="0.49019375"
                           z3="1.74745"
                           zFract="0.24127638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79226"
                           xFract="0.24746345"
                           y3="5.51545"
                           yFract="0.761537"
                           z3="7.24206"
                           zFract="0.99993593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23176"
                           xFract="0.99851378"
                           y3="3.49309"
                           yFract="0.48230285"
                           z3="3.6677"
                           zFract="0.50641185"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13233"
                           xFract="0.98478514"
                           y3="5.47615"
                           yFract="0.75611071"
                           z3="5.5277"
                           zFract="0.7632284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74169"
                           xFract="0.24048108"
                           y3="3.77659"
                           yFract="0.52144667"
                           z3="5.46354"
                           zFract="0.75436961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7516"
                           xFract="0.24184939"
                           y3="5.50906"
                           yFract="0.76065471"
                           z3="3.51043"
                           zFract="0.48469705"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.49282"
                           xFract="0.48226557"
                           y3="7.22378"
                           yFract="0.99741195"
                           z3="7.14603"
                           zFract="0.98667674"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69349"
                           xFract="0.50997277"
                           y3="1.74232"
                           yFract="0.24056807"
                           z3="1.8163"
                           zFract="0.25078274"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57068"
                           xFract="0.76916279"
                           y3="0.06287"
                           yFract="0.00868068"
                           z3="1.72685"
                           zFract="0.23843207"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36435"
                           xFract="0.74067411"
                           y3="1.74825"
                           yFract="0.24138684"
                           z3="0.04413"
                           zFract="0.00609318"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62259"
                           xFract="0.50018336"
                           y3="0.03544"
                           yFract="0.00489332"
                           z3="3.65384"
                           zFract="0.50449816"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58086"
                           xFract="0.49442156"
                           y3="1.8564"
                           yFract="0.25631948"
                           z3="5.37402"
                           zFract="0.74200928"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32632"
                           xFract="0.73542318"
                           y3="0.03065"
                           yFract="0.00423195"
                           z3="5.48526"
                           zFract="0.75736856"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51755"
                           xFract="0.76182695"
                           y3="1.74948"
                           yFract="0.24155667"
                           z3="3.67117"
                           zFract="0.50689097"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53448"
                           xFract="0.48801771"
                           y3="3.58295"
                           yFract="0.49471013"
                           z3="7.1753"
                           zFract="0.99071815"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73752"
                           xFract="0.51605214"
                           y3="5.56614"
                           yFract="0.76853594"
                           z3="1.81759"
                           zFract="0.25096085"/>
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                           id="a27"
                           x3="5.35199"
                           xFract="0.73896752"
                           y3="3.59929"
                           yFract="0.49696625"
                           z3="1.91303"
                           zFract="0.26413858"/>
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                           id="a28"
                           x3="5.45931"
                           xFract="0.75378556"
                           y3="5.35668"
                           yFract="0.73961508"
                           z3="0.02735"
                           zFract="0.00377631"/>
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                           id="a29"
                           x3="3.67179"
                           xFract="0.50697657"
                           y3="3.73395"
                           yFract="0.51555922"
                           z3="3.46428"
                           zFract="0.47832496"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64562"
                           xFract="0.50336319"
                           y3="5.30592"
                           yFract="0.73260648"
                           z3="5.37297"
                           zFract="0.7418643"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57385"
                           xFract="0.76960049"
                           y3="3.56575"
                           yFract="0.49233527"
                           z3="5.41284"
                           zFract="0.74736929"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55635"
                           xFract="0.7671842"
                           y3="5.50783"
                           yFract="0.76048488"
                           z3="3.58045"
                           zFract="0.49436495"/>
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                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s3s5;s2;;s8s10;s7;s2s6;;s8s12;s7s10s11s15;s7s12;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s4s8s15s21;s1s6s21s22;s2s6s13s18s19s21s22s23;s4s12s15s22;s16;s2s9s13s18s20s24s26;s9s26s27;s8s11s16s18s22s26s27;s7s12s15s16s17s25s29;s6s13s14s22s24s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.426">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23562"
                           xFract="0.99904674"
                           y3="0.01422"
                           yFract="0.0019634"
                           z3="7.23585"
                           zFract="0.9990785"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19972"
                           xFract="0.99408991"
                           y3="1.90536"
                           yFract="0.26307956"
                           z3="1.91012"
                           zFract="0.26373679"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81567"
                           xFract="0.25069575"
                           y3="0.08308"
                           yFract="0.01147114"
                           z3="1.86952"
                           zFract="0.25813101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68503"
                           xFract="0.23265784"
                           y3="1.67215"
                           yFract="0.23087946"
                           z3="7.14077"
                           zFract="0.98595048"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13602"
                           xFract="0.01878075"
                           y3="0.01754"
                           yFract="0.00242181"
                           z3="3.73475"
                           zFract="0.51566968"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20809"
                           xFract="0.99524558"
                           y3="1.80457"
                           yFract="0.24916314"
                           z3="5.48168"
                           zFract="0.75687426"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80898"
                           xFract="0.24977204"
                           y3="7.19029"
                           yFract="0.99278787"
                           z3="5.37768"
                           zFract="0.74251463"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81196"
                           xFract="0.2501835"
                           y3="1.91096"
                           yFract="0.26385277"
                           z3="3.65225"
                           zFract="0.50427862"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21199"
                           xFract="0.99578407"
                           y3="3.61154"
                           yFract="0.49865765"
                           z3="0.02073"
                           zFract="0.00286226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03639"
                           xFract="0.00502449"
                           y3="5.22641"
                           yFract="0.72162826"
                           z3="1.83982"
                           zFract="0.25403022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88301"
                           xFract="0.25999362"
                           y3="3.55374"
                           yFract="0.49067701"
                           z3="1.75237"
                           zFract="0.2419557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79019"
                           xFract="0.24717764"
                           y3="5.51216"
                           yFract="0.76108274"
                           z3="0.00452"
                           zFract="0.00062409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22514"
                           xFract="0.99759973"
                           y3="3.4999"
                           yFract="0.48324313"
                           z3="3.66461"
                           zFract="0.50598521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12916"
                           xFract="0.98434745"
                           y3="5.47163"
                           yFract="0.75548662"
                           z3="5.53184"
                           zFract="0.76380002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74383"
                           xFract="0.24077656"
                           y3="3.76298"
                           yFract="0.51956749"
                           z3="5.46075"
                           zFract="0.75398438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75182"
                           xFract="0.24187976"
                           y3="5.50827"
                           yFract="0.76054563"
                           z3="3.51494"
                           zFract="0.48531976"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.50401"
                           xFract="0.48381062"
                           y3="7.22891"
                           yFract="0.99812027"
                           z3="7.1460"
                           zFract="0.9866726"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68952"
                           xFract="0.50942461"
                           y3="1.7377"
                           yFract="0.23993017"
                           z3="1.80972"
                           zFract="0.24987422"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56234"
                           xFract="0.76801126"
                           y3="0.06856"
                           yFract="0.00946631"
                           z3="1.72244"
                           zFract="0.23782317"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36393"
                           xFract="0.74061612"
                           y3="1.73859"
                           yFract="0.24005305"
                           z3="0.04568"
                           zFract="0.00630719"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62294"
                           xFract="0.50023169"
                           y3="0.03444"
                           yFract="0.00475525"
                           z3="3.64408"
                           zFract="0.50315056"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57364"
                           xFract="0.49342467"
                           y3="1.85374"
                           yFract="0.25595221"
                           z3="5.38921"
                           zFract="0.74410661"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33538"
                           xFract="0.73667412"
                           y3="0.03598"
                           yFract="0.00496788"
                           z3="5.49138"
                           zFract="0.75821357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51057"
                           xFract="0.7608632"
                           y3="1.75542"
                           yFract="0.24237683"
                           z3="3.65405"
                           zFract="0.50452715"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52416"
                           xFract="0.4865928"
                           y3="3.58003"
                           yFract="0.49430696"
                           z3="7.17665"
                           zFract="0.99090455"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73557"
                           xFract="0.5157829"
                           y3="5.56335"
                           yFract="0.76815072"
                           z3="1.80932"
                           zFract="0.24981899"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34627"
                           xFract="0.73817774"
                           y3="3.59304"
                           yFract="0.49610329"
                           z3="1.91705"
                           zFract="0.26469363"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45964"
                           xFract="0.75383112"
                           y3="5.36739"
                           yFract="0.74109385"
                           z3="0.03242"
                           zFract="0.00447634"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67096"
                           xFract="0.50686197"
                           y3="3.73204"
                           yFract="0.5152955"
                           z3="3.47284"
                           zFract="0.47950687"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63583"
                           xFract="0.50201145"
                           y3="5.31001"
                           yFract="0.7331712"
                           z3="5.38064"
                           zFract="0.74292332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.58733"
                           xFract="0.77146172"
                           y3="3.55572"
                           yFract="0.49095039"
                           z3="5.41704"
                           zFract="0.7479492"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57073"
                           xFract="0.7691697"
                           y3="5.49562"
                           yFract="0.758799"
                           z3="3.5797"
                           zFract="0.49426139"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s3s5;s2;;s8s10;s10s11;s2s6;;s4s8;s7s10s11s15;s7;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s4s8s15s21;s1s6s21s22;s2s6s13s18s19s21s22s23;s4s15s22;s12s16;s2s9s13s18s20s24s26;s9s26s27;s8s11s16s18s22s26s27;s7s15s16s17s25s29;s6s13s14s22s24s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.427">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23262"
                           xFract="0.99863252"
                           y3="0.01253"
                           yFract="0.00173006"
                           z3="7.23425"
                           zFract="0.99885758"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20534"
                           xFract="0.99486588"
                           y3="1.91543"
                           yFract="0.26446996"
                           z3="1.90992"
                           zFract="0.26370917"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8100"
                           xFract="0.24991288"
                           y3="0.0810"
                           yFract="0.01118395"
                           z3="1.86713"
                           zFract="0.25780101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68878"
                           xFract="0.23317562"
                           y3="1.67458"
                           yFract="0.23121497"
                           z3="7.14334"
                           zFract="0.98630533"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14168"
                           xFract="0.01956224"
                           y3="0.01345"
                           yFract="0.00185709"
                           z3="3.72611"
                           zFract="0.51447672"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20643"
                           xFract="0.99501638"
                           y3="1.81169"
                           yFract="0.25014622"
                           z3="5.47518"
                           zFract="0.75597678"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81854"
                           xFract="0.25109202"
                           y3="7.19363"
                           yFract="0.99324904"
                           z3="5.3775"
                           zFract="0.74248977"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8135"
                           xFract="0.25039613"
                           y3="1.91243"
                           yFract="0.26405574"
                           z3="3.65272"
                           zFract="0.50434351"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21262"
                           xFract="0.99587105"
                           y3="3.62089"
                           yFract="0.49994864"
                           z3="0.01728"
                           zFract="0.00238591"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03842"
                           xFract="0.00530478"
                           y3="5.2284"
                           yFract="0.72190303"
                           z3="1.83961"
                           zFract="0.25400123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88085"
                           xFract="0.25969538"
                           y3="3.55726"
                           yFract="0.49116303"
                           z3="1.75706"
                           zFract="0.24260327"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78824"
                           xFract="0.2469084"
                           y3="5.50846"
                           yFract="0.76057187"
                           z3="0.0097"
                           zFract="0.00133931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21932"
                           xFract="0.99679614"
                           y3="3.50784"
                           yFract="0.48433944"
                           z3="3.66165"
                           zFract="0.50557651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12684"
                           xFract="0.98402712"
                           y3="5.46731"
                           yFract="0.75489015"
                           z3="5.53505"
                           zFract="0.76424324"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74582"
                           xFract="0.24105132"
                           y3="3.74935"
                           yFract="0.51768555"
                           z3="5.45768"
                           zFract="0.7535605"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75274"
                           xFract="0.24200679"
                           y3="5.50639"
                           yFract="0.76028605"
                           z3="3.51981"
                           zFract="0.48599218"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.51547"
                           xFract="0.48539294"
                           y3="7.23382"
                           yFract="0.99879821"
                           z3="7.14654"
                           zFract="0.98674716"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68509"
                           xFract="0.50881295"
                           y3="1.73351"
                           yFract="0.23935164"
                           z3="1.80351"
                           zFract="0.24901678"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55403"
                           xFract="0.76686387"
                           y3="0.07299"
                           yFract="0.01007798"
                           z3="1.71925"
                           zFract="0.23738271"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36381"
                           xFract="0.74059955"
                           y3="1.73041"
                           yFract="0.23892361"
                           z3="0.04654"
                           zFract="0.00642594"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62351"
                           xFract="0.50031039"
                           y3="0.03322"
                           yFract="0.0045868"
                           z3="3.63474"
                           zFract="0.50186095"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56695"
                           xFract="0.49250096"
                           y3="1.85155"
                           yFract="0.25564983"
                           z3="5.40368"
                           zFract="0.74610453"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3444"
                           xFract="0.73791954"
                           y3="0.04059"
                           yFract="0.0056044"
                           z3="5.49688"
                           zFract="0.75897298"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50295"
                           xFract="0.75981108"
                           y3="1.76084"
                           yFract="0.24312519"
                           z3="3.63781"
                           zFract="0.50228484"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51501"
                           xFract="0.48532942"
                           y3="3.57731"
                           yFract="0.4939314"
                           z3="7.17837"
                           zFract="0.99114204"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73305"
                           xFract="0.51543495"
                           y3="5.56052"
                           yFract="0.76775997"
                           z3="1.80118"
                           zFract="0.24869507"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34163"
                           xFract="0.73753708"
                           y3="3.58717"
                           yFract="0.4952928"
                           z3="1.91951"
                           zFract="0.2650333"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4593"
                           xFract="0.75378418"
                           y3="5.37782"
                           yFract="0.74253396"
                           z3="0.03732"
                           zFract="0.0051529"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66935"
                           xFract="0.50663967"
                           y3="3.72969"
                           yFract="0.51497102"
                           z3="3.48247"
                           zFract="0.48083652"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62688"
                           xFract="0.5007757"
                           y3="5.31455"
                           yFract="0.73379805"
                           z3="5.38795"
                           zFract="0.74393264"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.59842"
                           xFract="0.77299295"
                           y3="3.54661"
                           yFract="0.48969254"
                           z3="5.42126"
                           zFract="0.74853187"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.58384"
                           xFract="0.77097984"
                           y3="5.4841"
                           yFract="0.7572084"
                           z3="3.57939"
                           zFract="0.49421859"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s3s5;s2;;s8s10;s10s11;s2s6;;s4s8;s7s10s11s15;s7;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s4s8s15s21;s1s6s21s22;s2s6s13s18s19s21s22s23;s4s15s22;s12s16;s2s9s13s18s20s24s26;s9s26s27;s8s11s16s18s22s26s27;s7s15s16s17s25s29;s6s13s14s22s24s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.428">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22969"
                           xFract="0.99822797"
                           y3="0.01055"
                           yFract="0.00145667"
                           z3="7.23298"
                           zFract="0.99868223"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21126"
                           xFract="0.99568327"
                           y3="1.92424"
                           yFract="0.26568638"
                           z3="1.90858"
                           zFract="0.26352415"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80433"
                           xFract="0.24913"
                           y3="0.07888"
                           yFract="0.01089123"
                           z3="1.86437"
                           zFract="0.25741993"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69321"
                           xFract="0.23378728"
                           y3="1.67811"
                           yFract="0.23170237"
                           z3="7.14658"
                           zFract="0.98675268"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14562"
                           xFract="0.02010625"
                           y3="0.00985"
                           yFract="0.00136002"
                           z3="3.71708"
                           zFract="0.51322992"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20524"
                           xFract="0.99485207"
                           y3="1.81791"
                           yFract="0.25100504"
                           z3="5.46884"
                           zFract="0.7551014"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82787"
                           xFract="0.25238025"
                           y3="7.19677"
                           yFract="0.99368259"
                           z3="5.37757"
                           zFract="0.74249944"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8154"
                           xFract="0.25065847"
                           y3="1.91352"
                           yFract="0.26420624"
                           z3="3.6532"
                           zFract="0.50440979"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21353"
                           xFract="0.9959967"
                           y3="3.62928"
                           yFract="0.50110707"
                           z3="0.01421"
                           zFract="0.00196202"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04015"
                           xFract="0.00554365"
                           y3="5.23143"
                           yFract="0.72232139"
                           z3="1.83903"
                           zFract="0.25392115"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87869"
                           xFract="0.25939714"
                           y3="3.5608"
                           yFract="0.49165181"
                           z3="1.76154"
                           zFract="0.24322184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78646"
                           xFract="0.24666263"
                           y3="5.50446"
                           yFract="0.76001957"
                           z3="0.01498"
                           zFract="0.00206834"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21436"
                           xFract="0.9961113"
                           y3="3.51679"
                           yFract="0.48557519"
                           z3="3.65884"
                           zFract="0.50518852"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1254"
                           xFract="0.98382829"
                           y3="5.46324"
                           yFract="0.75432819"
                           z3="5.53735"
                           zFract="0.76456081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74766"
                           xFract="0.24130538"
                           y3="3.73581"
                           yFract="0.51581603"
                           z3="5.45438"
                           zFract="0.75310486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75437"
                           xFract="0.24223185"
                           y3="5.50348"
                           yFract="0.75988426"
                           z3="3.52501"
                           zFract="0.48671016"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.52704"
                           xFract="0.48699045"
                           y3="7.23842"
                           yFract="0.99943335"
                           z3="7.14763"
                           zFract="0.98689766"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68019"
                           xFract="0.50813639"
                           y3="1.7298"
                           yFract="0.23883939"
                           z3="1.79768"
                           zFract="0.24821181"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54584"
                           xFract="0.76573305"
                           y3="0.07619"
                           yFract="0.01051981"
                           z3="1.71732"
                           zFract="0.23711623"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36401"
                           xFract="0.74062716"
                           y3="1.72381"
                           yFract="0.23801233"
                           z3="0.04671"
                           zFract="0.00644941"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62432"
                           xFract="0.50042223"
                           y3="0.03177"
                           yFract="0.00438659"
                           z3="3.62591"
                           zFract="0.50064177"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56088"
                           xFract="0.49166285"
                           y3="1.84978"
                           yFract="0.25540544"
                           z3="5.41731"
                           zFract="0.74798648"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35329"
                           xFract="0.73914702"
                           y3="0.0445"
                           yFract="0.00614427"
                           z3="5.50163"
                           zFract="0.75962883"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49479"
                           xFract="0.7586844"
                           y3="1.76567"
                           yFract="0.24379208"
                           z3="3.62257"
                           zFract="0.5001806"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50706"
                           xFract="0.48423174"
                           y3="3.57483"
                           yFract="0.49358898"
                           z3="7.18046"
                           zFract="0.99143061"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.7300"
                           xFract="0.51501383"
                           y3="5.5576"
                           yFract="0.76735679"
                           z3="1.79326"
                           zFract="0.24760153"/>
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                           id="a27"
                           x3="5.33799"
                           xFract="0.73703449"
                           y3="3.58175"
                           yFract="0.49454444"
                           z3="1.92042"
                           zFract="0.26515894"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45831"
                           xFract="0.75364749"
                           y3="5.38787"
                           yFract="0.74392159"
                           z3="0.04201"
                           zFract="0.00580046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66701"
                           xFract="0.50631658"
                           y3="3.72696"
                           yFract="0.51459408"
                           z3="3.49307"
                           zFract="0.48230009"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61882"
                           xFract="0.49966282"
                           y3="5.31947"
                           yFract="0.73447737"
                           z3="5.39488"
                           zFract="0.74488949"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.60703"
                           xFract="0.77418176"
                           y3="3.53847"
                           yFract="0.48856863"
                           z3="5.42551"
                           zFract="0.74911868"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5956"
                           xFract="0.77260358"
                           y3="5.47332"
                           yFract="0.75571997"
                           z3="3.57951"
                           zFract="0.49423516"/>
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                  <bondArray>
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                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s3s5;s2;;s8s10;s10s11;s2s6;;s4s8;s7s10s11s15;s7;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s4s8s15s21;s1s6s21s22;s2s6s13s18s19s21s22s23;s4s15s22;s12s16;s2s9s13s18s20s24s26;s9s26s27;s8s11s16s18s24s26s27;s7s15s16s17s25s29;s6s13s14s22s24s30;s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.429">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22692"
                           xFract="0.9978455"
                           y3="0.00836"
                           yFract="0.00115429"
                           z3="7.23202"
                           zFract="0.99854968"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21744"
                           xFract="0.99653657"
                           y3="1.9318"
                           yFract="0.26673022"
                           z3="1.90614"
                           zFract="0.26318725"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79869"
                           xFract="0.24835127"
                           y3="0.07672"
                           yFract="0.01059299"
                           z3="1.86125"
                           zFract="0.25698914"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69819"
                           xFract="0.23447489"
                           y3="1.68264"
                           yFract="0.23232785"
                           z3="7.15044"
                           zFract="0.98728565"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14791"
                           xFract="0.02042244"
                           y3="0.00675"
                           yFract="0.000932"
                           z3="3.70776"
                           zFract="0.51194307"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20458"
                           xFract="0.99476094"
                           y3="1.82315"
                           yFract="0.25172854"
                           z3="5.46268"
                           zFract="0.75425087"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83689"
                           xFract="0.25362567"
                           y3="7.19968"
                           yFract="0.99408438"
                           z3="5.37787"
                           zFract="0.74254086"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81762"
                           xFract="0.250965"
                           y3="1.91423"
                           yFract="0.26430427"
                           z3="3.65365"
                           zFract="0.50447192"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21471"
                           xFract="0.99615963"
                           y3="3.63672"
                           yFract="0.50213434"
                           z3="0.01154"
                           zFract="0.00159337"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04157"
                           xFract="0.00573971"
                           y3="5.23543"
                           yFract="0.72287368"
                           z3="1.83808"
                           zFract="0.25378998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87655"
                           xFract="0.25910166"
                           y3="3.56435"
                           yFract="0.49214197"
                           z3="1.76582"
                           zFract="0.24381279"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78486"
                           xFract="0.24644171"
                           y3="5.50022"
                           yFract="0.75943414"
                           z3="0.02029"
                           zFract="0.00280151"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21026"
                           xFract="0.9955452"
                           y3="3.52659"
                           yFract="0.48692831"
                           z3="3.65617"
                           zFract="0.50481987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12486"
                           xFract="0.98375373"
                           y3="5.45947"
                           yFract="0.75380765"
                           z3="5.53875"
                           zFract="0.76475411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74932"
                           xFract="0.24153458"
                           y3="3.72244"
                           yFract="0.51396999"
                           z3="5.45087"
                           zFract="0.75262022"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75667"
                           xFract="0.24254942"
                           y3="5.49961"
                           yFract="0.75934992"
                           z3="3.53051"
                           zFract="0.48746956"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53859"
                           xFract="0.48858519"
                           y3="0.00011"
                           yFract="0.00001519"
                           z3="7.14926"
                           zFract="0.98712272"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67482"
                           xFract="0.50739494"
                           y3="1.72659"
                           yFract="0.23839617"
                           z3="1.79225"
                           zFract="0.24746207"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53783"
                           xFract="0.76462708"
                           y3="0.07815"
                           yFract="0.01079044"
                           z3="1.71664"
                           zFract="0.23702234"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36456"
                           xFract="0.7407031"
                           y3="1.71883"
                           yFract="0.23732472"
                           z3="0.04624"
                           zFract="0.00638451"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6254"
                           xFract="0.50057135"
                           y3="0.03012"
                           yFract="0.00415877"
                           z3="3.61762"
                           zFract="0.49949714"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55546"
                           xFract="0.49091449"
                           y3="1.84839"
                           yFract="0.25521351"
                           z3="5.43003"
                           zFract="0.74974277"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36203"
                           xFract="0.74035378"
                           y3="0.04774"
                           yFract="0.00659162"
                           z3="5.5055"
                           zFract="0.76016317"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48615"
                           xFract="0.75749145"
                           y3="1.7699"
                           yFract="0.24437613"
                           z3="3.60843"
                           zFract="0.49822824"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50033"
                           xFract="0.48330251"
                           y3="3.57262"
                           yFract="0.49328383"
                           z3="7.18289"
                           zFract="0.99176613"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72646"
                           xFract="0.51452505"
                           y3="5.55456"
                           yFract="0.76693705"
                           z3="1.78565"
                           zFract="0.24655079"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33528"
                           xFract="0.73666031"
                           y3="3.57681"
                           yFract="0.49386236"
                           z3="1.91981"
                           zFract="0.26507472"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45672"
                           xFract="0.75342795"
                           y3="5.39749"
                           yFract="0.74524986"
                           z3="0.04646"
                           zFract="0.00641489"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66406"
                           xFract="0.50590927"
                           y3="3.72392"
                           yFract="0.51417434"
                           z3="3.50451"
                           zFract="0.48387965"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61167"
                           xFract="0.4986756"
                           y3="5.32474"
                           yFract="0.73520502"
                           z3="5.40143"
                           zFract="0.74579387"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.61312"
                           xFract="0.77502263"
                           y3="3.53133"
                           yFract="0.48758278"
                           z3="5.42977"
                           zFract="0.74970687"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.60594"
                           xFract="0.77403126"
                           y3="5.46334"
                           yFract="0.75434199"
                           z3="3.58005"
                           zFract="0.49430972"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s3s5;s2;;s8s10;s10s11;s2s6;;s4s8;s7s10s11s15;s4;s3s8s11;s2s18;s2s9s18s19;s3s8s18;s4s8s15s17s21;s1s6s17s21s22;s2s6s13s18s19s21s22s23;s4s15s22;s12s16;s2s9s13s18s20s24s26;s9s26s27;s8s11s16s18s24s26s27;s7s15s16s25s29;s6s13s14s22s24s30;s13s14s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.430">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22437"
                           xFract="0.99749342"
                           y3="0.00603"
                           yFract="0.00083258"
                           z3="7.23136"
                           zFract="0.99845855"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22381"
                           xFract="0.99741609"
                           y3="1.93812"
                           yFract="0.26760284"
                           z3="1.90265"
                           zFract="0.26270538"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79311"
                           xFract="0.24758082"
                           y3="0.07451"
                           yFract="0.01028785"
                           z3="1.85781"
                           zFract="0.25651417"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70356"
                           xFract="0.23521634"
                           y3="1.68803"
                           yFract="0.23307206"
                           z3="7.15485"
                           zFract="0.98789455"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14863"
                           xFract="0.02052185"
                           y3="0.00417"
                           yFract="0.00057577"
                           z3="3.69827"
                           zFract="0.51063276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20452"
                           xFract="0.99475266"
                           y3="1.82733"
                           yFract="0.25230569"
                           z3="5.45671"
                           zFract="0.75342657"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84551"
                           xFract="0.25481586"
                           y3="7.20239"
                           yFract="0.99445856"
                           z3="5.37838"
                           zFract="0.74261128"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82013"
                           xFract="0.25131156"
                           y3="1.91455"
                           yFract="0.26434845"
                           z3="3.65406"
                           zFract="0.50452853"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21614"
                           xFract="0.99635707"
                           y3="3.6432"
                           yFract="0.50302905"
                           z3="0.00931"
                           zFract="0.00128546"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04271"
                           xFract="0.00589712"
                           y3="5.24037"
                           yFract="0.72355577"
                           z3="1.83679"
                           zFract="0.25361186"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87446"
                           xFract="0.25881309"
                           y3="3.56791"
                           yFract="0.49263351"
                           z3="1.76994"
                           zFract="0.24438165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78348"
                           xFract="0.24625117"
                           y3="5.49581"
                           yFract="0.75882524"
                           z3="0.02555"
                           zFract="0.00352778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20704"
                           xFract="0.9951006"
                           y3="3.53711"
                           yFract="0.48838085"
                           z3="3.65365"
                           zFract="0.50447192"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12521"
                           xFract="0.98380206"
                           y3="5.45601"
                           yFract="0.75332992"
                           z3="5.53931"
                           zFract="0.76483143"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75082"
                           xFract="0.24174169"
                           y3="3.70934"
                           yFract="0.51216123"
                           z3="5.44719"
                           zFract="0.75211211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7596"
                           xFract="0.24295398"
                           y3="5.49485"
                           yFract="0.75869269"
                           z3="3.53627"
                           zFract="0.48826486"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54999"
                           xFract="0.49015923"
                           y3="0.00389"
                           yFract="0.00053711"
                           z3="7.15141"
                           zFract="0.98741958"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66896"
                           xFract="0.50658583"
                           y3="1.72391"
                           yFract="0.23802614"
                           z3="1.78719"
                           zFract="0.24676342"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53007"
                           xFract="0.76355563"
                           y3="0.07895"
                           yFract="0.0109009"
                           z3="1.71719"
                           zFract="0.23709828"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36549"
                           xFract="0.74083151"
                           y3="1.71549"
                           yFract="0.23686356"
                           z3="0.04516"
                           zFract="0.0062354"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62675"
                           xFract="0.50075775"
                           y3="0.02825"
                           yFract="0.00390057"
                           z3="3.6099"
                           zFract="0.49843121"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55073"
                           xFract="0.49026141"
                           y3="1.84734"
                           yFract="0.25506854"
                           z3="5.44177"
                           zFract="0.75136375"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37057"
                           xFract="0.74153292"
                           y3="0.05033"
                           yFract="0.00694923"
                           z3="5.50844"
                           zFract="0.76056911"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47712"
                           xFract="0.75624465"
                           y3="1.77353"
                           yFract="0.24487734"
                           z3="3.59545"
                           zFract="0.49643605"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49479"
                           xFract="0.48253758"
                           y3="3.5707"
                           yFract="0.49301873"
                           z3="7.18568"
                           zFract="0.99215135"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72246"
                           xFract="0.51397275"
                           y3="5.55138"
                           yFract="0.76649798"
                           z3="1.77842"
                           zFract="0.24555252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33339"
                           xFract="0.73639935"
                           y3="3.5724"
                           yFract="0.49325346"
                           z3="1.91774"
                           zFract="0.26478891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45456"
                           xFract="0.75312971"
                           y3="5.40661"
                           yFract="0.74650909"
                           z3="0.05063"
                           zFract="0.00699066"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66056"
                           xFract="0.50542601"
                           y3="3.72061"
                           yFract="0.51371732"
                           z3="3.51669"
                           zFract="0.48556139"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60542"
                           xFract="0.49781264"
                           y3="5.3303"
                           yFract="0.73597271"
                           z3="5.40761"
                           zFract="0.74664716"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.6167"
                           xFract="0.77551693"
                           y3="3.52521"
                           yFract="0.48673777"
                           z3="5.43404"
                           zFract="0.75029644"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.61481"
                           xFract="0.77525597"
                           y3="5.45417"
                           yFract="0.75307586"
                           z3="3.58097"
                           zFract="0.49443675"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s3s5;s2;;s8s10;s10s11;s2s6;;s4s8;s7s10s11s15;s4;s3s8s11;s2s18;s2s9s18s19;s3s8s18s19;s4s8s15s17s21;s1s6s17s21s22;s2s6s13s18s19s21s22s23;s4s15s22;s12s16;s2s9s13s18s20s24s26;s9s26s27;s8s11s16s18s22s24s26s27;s7s15s16s25s29;s6s13s14s22s24;s13s14s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.431">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2221"
                           xFract="0.99717999"
                           y3="0.00363"
                           yFract="0.00050121"
                           z3="7.23098"
                           zFract="0.99840608"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23033"
                           xFract="0.99831633"
                           y3="1.94322"
                           yFract="0.26830702"
                           z3="1.89821"
                           zFract="0.26209233"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78761"
                           xFract="0.24682141"
                           y3="0.07224"
                           yFract="0.00997442"
                           z3="1.85404"
                           zFract="0.25599363"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70921"
                           xFract="0.23599646"
                           y3="1.69418"
                           yFract="0.23392121"
                           z3="7.15978"
                           zFract="0.98857525"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14787"
                           xFract="0.02041692"
                           y3="0.0021"
                           yFract="0.00028995"
                           z3="3.6887"
                           zFract="0.50931139"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20507"
                           xFract="0.9948286"
                           y3="1.83042"
                           yFract="0.25273233"
                           z3="5.45093"
                           zFract="0.7526285"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85366"
                           xFract="0.25594116"
                           y3="7.2049"
                           yFract="0.99480513"
                           z3="5.37909"
                           zFract="0.74270931"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82286"
                           xFract="0.2516885"
                           y3="1.91449"
                           yFract="0.26434017"
                           z3="3.65441"
                           zFract="0.50457686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21781"
                           xFract="0.99658765"
                           y3="3.64876"
                           yFract="0.50379674"
                           z3="0.00751"
                           zFract="0.00103693"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04357"
                           xFract="0.00601586"
                           y3="5.24621"
                           yFract="0.72436211"
                           z3="1.83515"
                           zFract="0.25338542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87246"
                           xFract="0.25853694"
                           y3="3.57149"
                           yFract="0.49312781"
                           z3="1.77392"
                           zFract="0.24493119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78232"
                           xFract="0.246091"
                           y3="5.49131"
                           yFract="0.75820391"
                           z3="0.03069"
                           zFract="0.00423747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20469"
                           xFract="0.99477613"
                           y3="3.54817"
                           yFract="0.48990794"
                           z3="3.65127"
                           zFract="0.50414331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12643"
                           xFract="0.98397051"
                           y3="5.45288"
                           yFract="0.75289775"
                           z3="5.53907"
                           zFract="0.76479829"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75215"
                           xFract="0.24192533"
                           y3="3.69656"
                           yFract="0.51039665"
                           z3="5.44337"
                           zFract="0.75158467"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76313"
                           xFract="0.24344137"
                           y3="5.48928"
                           yFract="0.75792362"
                           z3="3.54227"
                           zFract="0.48909331"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56116"
                           xFract="0.49170151"
                           y3="0.00718"
                           yFract="0.00099137"
                           z3="7.15405"
                           zFract="0.98778409"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66262"
                           xFract="0.50571044"
                           y3="1.72177"
                           yFract="0.23773066"
                           z3="1.78251"
                           zFract="0.24611724"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52259"
                           xFract="0.76252284"
                           y3="0.07863"
                           yFract="0.01085671"
                           z3="1.71895"
                           zFract="0.23734129"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36682"
                           xFract="0.74101515"
                           y3="1.71378"
                           yFract="0.23662745"
                           z3="0.04352"
                           zFract="0.00600895"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62835"
                           xFract="0.50097866"
                           y3="0.02617"
                           yFract="0.00361338"
                           z3="3.60276"
                           zFract="0.49744537"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54672"
                           xFract="0.48970773"
                           y3="1.84657"
                           yFract="0.25496222"
                           z3="5.45249"
                           zFract="0.7528439"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3789"
                           xFract="0.74268308"
                           y3="0.0523"
                           yFract="0.00722124"
                           z3="5.51036"
                           zFract="0.76083421"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46779"
                           xFract="0.75495642"
                           y3="1.77658"
                           yFract="0.24529846"
                           z3="3.58364"
                           zFract="0.4948054"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49043"
                           xFract="0.48193558"
                           y3="3.5691"
                           yFract="0.49279781"
                           z3="7.1888"
                           zFract="0.99258214"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71801"
                           xFract="0.51335833"
                           y3="5.54803"
                           yFract="0.76603543"
                           z3="1.77161"
                           zFract="0.24461224"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33222"
                           xFract="0.73623781"
                           y3="3.56853"
                           yFract="0.49271911"
                           z3="1.91429"
                           zFract="0.26431255"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4519"
                           xFract="0.75276243"
                           y3="5.4152"
                           yFract="0.74769514"
                           z3="0.05451"
                           zFract="0.00752638"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65664"
                           xFract="0.50488476"
                           y3="3.71708"
                           yFract="0.51322992"
                           z3="3.52949"
                           zFract="0.48732873"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60005"
                           xFract="0.49707119"
                           y3="5.3361"
                           yFract="0.73677353"
                           z3="5.41343"
                           zFract="0.74745075"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.6178"
                           xFract="0.77566881"
                           y3="3.52011"
                           yFract="0.4860336"
                           z3="5.43831"
                           zFract="0.75088602"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62217"
                           xFract="0.77627219"
                           y3="5.44585"
                           yFract="0.75192709"
                           z3="3.58227"
                           zFract="0.49461624"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
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                     <bond atomRefs2="a6 a31" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s3s5;s2;;s8s10;s10s11;s2s6;s13;s4s8;s7s10s11s15;s4;s3s8s11;s2s18;s2s9s18s19;s3s8s18s19;s4s8s15s17s21;s1s6s17s21s22;s2s6s13s18s19s21s22s23;s4s15s22;s12s16;s2s9s13s18s20s24s26;s9s26s27;s8s11s16s18s22s24s26s27;s7s15s16s25s29;s6s13s14s22s24;s13s14s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.432">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22016"
                           xFract="0.99691213"
                           y3="0.0012"
                           yFract="0.00016569"
                           z3="7.23086"
                           zFract="0.99838951"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23694"
                           xFract="0.999229"
                           y3="1.94715"
                           yFract="0.26884964"
                           z3="1.8929"
                           zFract="0.26135916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78222"
                           xFract="0.2460772"
                           y3="0.06989"
                           yFract="0.00964995"
                           z3="1.84998"
                           zFract="0.25543305"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71503"
                           xFract="0.23680004"
                           y3="1.70099"
                           yFract="0.23486149"
                           z3="7.16518"
                           zFract="0.98932085"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14576"
                           xFract="0.02012558"
                           y3="0.00052"
                           yFract="0.0000718"
                           z3="3.67912"
                           zFract="0.50798865"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20626"
                           xFract="0.99499291"
                           y3="1.83243"
                           yFract="0.25300986"
                           z3="5.44532"
                           zFract="0.75185391"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86129"
                           xFract="0.25699466"
                           y3="7.20722"
                           yFract="0.99512546"
                           z3="5.37997"
                           zFract="0.74283081"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82579"
                           xFract="0.25209305"
                           y3="1.91402"
                           yFract="0.26427527"
                           z3="3.65467"
                           zFract="0.50461276"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21969"
                           xFract="0.99684723"
                           y3="3.65342"
                           yFract="0.50444016"
                           z3="0.00614"
                           zFract="0.00084777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04417"
                           xFract="0.0060987"
                           y3="5.25292"
                           yFract="0.72528859"
                           z3="1.8332"
                           zFract="0.25311618"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87057"
                           xFract="0.25827598"
                           y3="3.5751"
                           yFract="0.49362626"
                           z3="1.77778"
                           zFract="0.24546415"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78141"
                           xFract="0.24596536"
                           y3="5.48674"
                           yFract="0.75757291"
                           z3="0.03567"
                           zFract="0.00492508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20318"
                           xFract="0.99456764"
                           y3="3.55963"
                           yFract="0.49149026"
                           z3="3.64902"
                           zFract="0.50383264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12853"
                           xFract="0.98426046"
                           y3="5.45008"
                           yFract="0.75251114"
                           z3="5.53808"
                           zFract="0.7646616"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75332"
                           xFract="0.24208687"
                           y3="3.68417"
                           yFract="0.50868592"
                           z3="5.43946"
                           zFract="0.7510448"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76721"
                           xFract="0.24400471"
                           y3="5.4830"
                           yFract="0.75705652"
                           z3="3.54847"
                           zFract="0.48994936"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57201"
                           xFract="0.49319961"
                           y3="0.00997"
                           yFract="0.00137659"
                           z3="7.15715"
                           zFract="0.98821212"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6558"
                           xFract="0.50476878"
                           y3="1.72019"
                           yFract="0.2375125"
                           z3="1.77818"
                           zFract="0.24551938"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51543"
                           xFract="0.76153424"
                           y3="0.07728"
                           yFract="0.01067031"
                           z3="1.72184"
                           zFract="0.23774032"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36856"
                           xFract="0.7412554"
                           y3="1.71367"
                           yFract="0.23661226"
                           z3="0.04138"
                           zFract="0.00571348"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63021"
                           xFract="0.50123548"
                           y3="0.02388"
                           yFract="0.00329719"
                           z3="3.59621"
                           zFract="0.49654098"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54344"
                           xFract="0.48925485"
                           y3="1.84605"
                           yFract="0.25489042"
                           z3="5.46219"
                           zFract="0.75418321"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3870"
                           xFract="0.74380147"
                           y3="0.05368"
                           yFract="0.00741178"
                           z3="5.51125"
                           zFract="0.76095709"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45823"
                           xFract="0.75363644"
                           y3="1.77908"
                           yFract="0.24564365"
                           z3="3.57302"
                           zFract="0.49333906"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48722"
                           xFract="0.48149236"
                           y3="3.56783"
                           yFract="0.49262246"
                           z3="7.19223"
                           zFract="0.99305574"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71314"
                           xFract="0.51268591"
                           y3="5.54446"
                           yFract="0.76554251"
                           z3="1.76529"
                           zFract="0.24373961"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33165"
                           xFract="0.73615911"
                           y3="3.56522"
                           yFract="0.49226209"
                           z3="1.90954"
                           zFract="0.2636567"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44879"
                           xFract="0.75233303"
                           y3="5.42324"
                           yFract="0.74880525"
                           z3="0.05807"
                           zFract="0.00801792"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65238"
                           xFract="0.50429657"
                           y3="3.71334"
                           yFract="0.51271352"
                           z3="3.54282"
                           zFract="0.48916925"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59554"
                           xFract="0.49644848"
                           y3="5.34212"
                           yFract="0.73760474"
                           z3="5.41892"
                           zFract="0.74820877"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.6165"
                           xFract="0.77548932"
                           y3="3.51599"
                           yFract="0.48546474"
                           z3="5.44257"
                           zFract="0.75147421"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.6280"
                           xFract="0.77707716"
                           y3="5.43835"
                           yFract="0.75089154"
                           z3="3.5839"
                           zFract="0.4948413"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s3s5;s2;;s8s10;s10s11;s2s6;s13;s4s8;s7s10s11s15;s4;s3s8s11;s2s18;s2s9s18s19;s3s8s18s19;s4s8s15s17s21;s1s6s17s21s22;s2s6s13s18s19s21s23;s4s15s22;s12s16;s2s9s13s18s20s24s26;s9s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s25s29;s6s13s14s22s24;s13s14s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.433">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2186"
                           xFract="0.99669673"
                           y3="7.24133"
                           yFract="0.99983514"
                           z3="7.23099"
                           zFract="0.99840746"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00106"
                           xFract="0.00014636"
                           y3="1.94995"
                           yFract="0.26923625"
                           z3="1.88681"
                           zFract="0.26051829"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77697"
                           xFract="0.24535231"
                           y3="0.06743"
                           yFract="0.00931029"
                           z3="1.84566"
                           zFract="0.25483657"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72095"
                           xFract="0.23761744"
                           y3="1.70836"
                           yFract="0.23587909"
                           z3="7.1710"
                           zFract="0.99012444"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.14238"
                           xFract="0.01965889"
                           y3="7.24194"
                           yFract="0.99991937"
                           z3="3.66959"
                           zFract="0.50667281"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20809"
                           xFract="0.99524558"
                           y3="1.83335"
                           yFract="0.25313689"
                           z3="5.43987"
                           zFract="0.75110141"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86836"
                           xFract="0.25797084"
                           y3="7.20936"
                           yFract="0.99542093"
                           z3="5.38101"
                           zFract="0.74297441"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82886"
                           xFract="0.25251694"
                           y3="1.91315"
                           yFract="0.26415515"
                           z3="3.65484"
                           zFract="0.50463623"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22178"
                           xFract="0.99713581"
                           y3="3.65721"
                           yFract="0.50496346"
                           z3="0.00518"
                           zFract="0.00071522"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04452"
                           xFract="0.00614703"
                           y3="5.26046"
                           yFract="0.72632966"
                           z3="1.83095"
                           zFract="0.25280551"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86879"
                           xFract="0.25803021"
                           y3="3.57875"
                           yFract="0.49413022"
                           z3="1.78157"
                           zFract="0.24598745"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78075"
                           xFract="0.24587423"
                           y3="5.48214"
                           yFract="0.75693777"
                           z3="0.04042"
                           zFract="0.00558093"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2025"
                           xFract="0.99447375"
                           y3="3.57134"
                           yFract="0.4931071"
                           z3="3.6469"
                           zFract="0.50353993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13146"
                           xFract="0.98466501"
                           y3="5.44761"
                           yFract="0.7521701"
                           z3="5.53638"
                           zFract="0.76442688"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75434"
                           xFract="0.24222771"
                           y3="3.67221"
                           yFract="0.50703456"
                           z3="5.4355"
                           zFract="0.75049803"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77178"
                           xFract="0.24463571"
                           y3="5.4761"
                           yFract="0.75610381"
                           z3="3.55485"
                           zFract="0.49083027"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58249"
                           xFract="0.49464662"
                           y3="0.01222"
                           yFract="0.00168726"
                           z3="7.16069"
                           zFract="0.9887009"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64852"
                           xFract="0.50376361"
                           y3="1.71918"
                           yFract="0.23737305"
                           z3="1.77419"
                           zFract="0.24496847"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50861"
                           xFract="0.76059258"
                           y3="0.07497"
                           yFract="0.01035136"
                           z3="1.72583"
                           zFract="0.23829124"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37074"
                           xFract="0.7415564"
                           y3="1.7151"
                           yFract="0.23680971"
                           z3="0.03882"
                           zFract="0.00536001"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6323"
                           xFract="0.50152405"
                           y3="0.02137"
                           yFract="0.00295063"
                           z3="3.59024"
                           zFract="0.49571669"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54093"
                           xFract="0.48890829"
                           y3="1.84573"
                           yFract="0.25484624"
                           z3="5.47083"
                           zFract="0.75537616"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39485"
                           xFract="0.74488535"
                           y3="0.0545"
                           yFract="0.007525"
                           z3="5.51107"
                           zFract="0.76093224"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44853"
                           xFract="0.75229713"
                           y3="1.78108"
                           yFract="0.24591979"
                           z3="3.56358"
                           zFract="0.49203565"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48512"
                           xFract="0.48120241"
                           y3="3.56692"
                           yFract="0.49249681"
                           z3="7.19597"
                           zFract="0.99357213"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70786"
                           xFract="0.51195688"
                           y3="5.54065"
                           yFract="0.76501645"
                           z3="1.75949"
                           zFract="0.24293879"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3316"
                           xFract="0.7361522"
                           y3="3.5625"
                           yFract="0.49188653"
                           z3="1.90357"
                           zFract="0.2628324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44529"
                           xFract="0.75184977"
                           y3="5.43069"
                           yFract="0.7498339"
                           z3="0.06127"
                           zFract="0.00845976"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6479"
                           xFract="0.503678"
                           y3="3.70943"
                           yFract="0.51217366"
                           z3="3.55656"
                           zFract="0.49106637"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59185"
                           xFract="0.49593898"
                           y3="5.34832"
                           yFract="0.73846079"
                           z3="5.42411"
                           zFract="0.74892537"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.61288"
                           xFract="0.77498949"
                           y3="3.51285"
                           yFract="0.48503119"
                           z3="5.4468"
                           zFract="0.75205826"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63227"
                           xFract="0.77766674"
                           y3="5.43168"
                           yFract="0.74997059"
                           z3="3.58584"
                           zFract="0.49510916"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2s3;;;s2s8s10;s10s11;s6;s1s13;s4s8;s5s7s10s11s15;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s13s18s19s21s23;s4s15s22;s11s12s16;s9s13s18s20s24s26;s9s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s25s29;s6s13s14s22s24;s13s14s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.434">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21743"
                           xFract="0.99653519"
                           y3="7.2390"
                           yFract="0.99951343"
                           z3="7.23136"
                           zFract="0.99845855"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00768"
                           xFract="0.0010604"
                           y3="1.95168"
                           yFract="0.26947512"
                           z3="1.88005"
                           zFract="0.25958492"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77186"
                           xFract="0.24464676"
                           y3="0.06486"
                           yFract="0.00895544"
                           z3="1.8411"
                           zFract="0.25420696"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72687"
                           xFract="0.23843483"
                           y3="1.71618"
                           yFract="0.23695883"
                           z3="7.17722"
                           zFract="0.99098325"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13785"
                           xFract="0.01903342"
                           y3="7.24128"
                           yFract="0.99982824"
                           z3="3.66016"
                           zFract="0.50537078"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21053"
                           xFract="0.99558248"
                           y3="1.83323"
                           yFract="0.25312032"
                           z3="5.43457"
                           zFract="0.75036962"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87482"
                           xFract="0.25886279"
                           y3="7.21134"
                           yFract="0.99569432"
                           z3="5.3822"
                           zFract="0.74313872"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83204"
                           xFract="0.25295601"
                           y3="1.91184"
                           yFract="0.26397427"
                           z3="3.65487"
                           zFract="0.50464037"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22403"
                           xFract="0.99744647"
                           y3="3.66017"
                           yFract="0.50537216"
                           z3="0.00463"
                           zFract="0.00063928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04463"
                           xFract="0.00616222"
                           y3="5.26882"
                           yFract="0.72748395"
                           z3="1.82843"
                           zFract="0.25245757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86714"
                           xFract="0.25780239"
                           y3="3.58246"
                           yFract="0.49464248"
                           z3="1.7853"
                           zFract="0.24650246"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78034"
                           xFract="0.24581762"
                           y3="5.47756"
                           yFract="0.7563054"
                           z3="0.04489"
                           zFract="0.00619812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20259"
                           xFract="0.99448618"
                           y3="3.58316"
                           yFract="0.49473913"
                           z3="3.64488"
                           zFract="0.50326102"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13521"
                           xFract="0.98518279"
                           y3="5.44546"
                           yFract="0.75187324"
                           z3="5.53404"
                           zFract="0.76410378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75524"
                           xFract="0.24235198"
                           y3="3.66073"
                           yFract="0.50544948"
                           z3="5.43152"
                           zFract="0.7499485"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77678"
                           xFract="0.24532608"
                           y3="5.46867"
                           yFract="0.75507793"
                           z3="3.5614"
                           zFract="0.49173465"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59254"
                           xFract="0.49603426"
                           y3="0.01393"
                           yFract="0.00192336"
                           z3="7.16463"
                           zFract="0.98924491"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64081"
                           xFract="0.50269906"
                           y3="1.71873"
                           yFract="0.23731092"
                           z3="1.77052"
                           zFract="0.24446174"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50216"
                           xFract="0.759702"
                           y3="0.07176"
                           yFract="0.00990815"
                           z3="1.73082"
                           zFract="0.23898022"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37336"
                           xFract="0.74191815"
                           y3="1.7180"
                           yFract="0.23721012"
                           z3="0.03589"
                           zFract="0.00495545"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6346"
                           xFract="0.50184162"
                           y3="0.01863"
                           yFract="0.00257231"
                           z3="3.58484"
                           zFract="0.49497109"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53919"
                           xFract="0.48866804"
                           y3="1.84556"
                           yFract="0.25482277"
                           z3="5.47843"
                           zFract="0.75642552"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40247"
                           xFract="0.74593747"
                           y3="0.0548"
                           yFract="0.00756642"
                           z3="5.50981"
                           zFract="0.76075827"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43876"
                           xFract="0.75094815"
                           y3="1.78264"
                           yFract="0.24613519"
                           z3="3.5553"
                           zFract="0.4908924"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4841"
                           xFract="0.48106157"
                           y3="3.56639"
                           yFract="0.49242364"
                           z3="7.2000"
                           zFract="0.99412857"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70219"
                           xFract="0.51117401"
                           y3="5.53658"
                           yFract="0.76445449"
                           z3="1.75425"
                           zFract="0.24221528"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33198"
                           xFract="0.73620467"
                           y3="3.56036"
                           yFract="0.49159105"
                           z3="1.89649"
                           zFract="0.26185485"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44145"
                           xFract="0.75131957"
                           y3="5.43754"
                           yFract="0.7507797"
                           z3="0.06409"
                           zFract="0.00884912"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64329"
                           xFract="0.50304148"
                           y3="3.70537"
                           yFract="0.51161308"
                           z3="3.57063"
                           zFract="0.49300907"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58896"
                           xFract="0.49553995"
                           y3="5.35466"
                           yFract="0.73933618"
                           z3="5.42902"
                           zFract="0.74960332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.60706"
                           xFract="0.77418591"
                           y3="3.51064"
                           yFract="0.48472604"
                           z3="5.45098"
                           zFract="0.75263541"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63497"
                           xFract="0.77803953"
                           y3="5.42582"
                           yFract="0.74916148"
                           z3="3.58808"
                           zFract="0.49541845"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
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                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a15 a25" order="S"/>
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                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
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                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2s3;;;s2s8s10;s10s11;s6;s1s13;s4s8;s5s7s10s11s15;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s13s18s19s21s23;s4s15s22;s11s12s16;s9s13s18s20s24s26;s9s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s25s29;s6s13s14s22s24;s13s14s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.435">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21668"
                           xFract="0.99643163"
                           y3="7.23679"
                           yFract="0.99920829"
                           z3="7.23195"
                           zFract="0.99854001"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01422"
                           xFract="0.0019634"
                           y3="1.95237"
                           yFract="0.26957039"
                           z3="1.87269"
                           zFract="0.2585687"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76692"
                           xFract="0.24396467"
                           y3="0.06215"
                           yFract="0.00858126"
                           z3="1.83632"
                           zFract="0.25354697"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73272"
                           xFract="0.23924256"
                           y3="1.72439"
                           yFract="0.23809241"
                           z3="7.18377"
                           zFract="0.99188763"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.13227"
                           xFract="0.01826297"
                           y3="7.24104"
                           yFract="0.9997951"
                           z3="3.65088"
                           zFract="0.50408946"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21356"
                           xFract="0.99600084"
                           y3="1.83213"
                           yFract="0.25296844"
                           z3="5.4294"
                           zFract="0.74965578"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88064"
                           xFract="0.25966638"
                           y3="7.21318"
                           yFract="0.99594837"
                           z3="5.38352"
                           zFract="0.74332097"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83529"
                           xFract="0.25340475"
                           y3="1.91008"
                           yFract="0.26373126"
                           z3="3.65475"
                           zFract="0.5046238"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22642"
                           xFract="0.99777647"
                           y3="3.66234"
                           yFract="0.50567178"
                           z3="0.00445"
                           zFract="0.00061443"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0445"
                           xFract="0.00614427"
                           y3="5.27795"
                           yFract="0.72874456"
                           z3="1.82565"
                           zFract="0.25207372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86562"
                           xFract="0.25759252"
                           y3="3.58623"
                           yFract="0.49516301"
                           z3="1.78902"
                           zFract="0.2470161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7802"
                           xFract="0.24579829"
                           y3="5.47301"
                           yFract="0.75567716"
                           z3="0.04903"
                           zFract="0.00676974"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20341"
                           xFract="0.9945994"
                           y3="3.59495"
                           yFract="0.49636701"
                           z3="3.64297"
                           zFract="0.5029973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13974"
                           xFract="0.98580826"
                           y3="5.44362"
                           yFract="0.75161919"
                           z3="5.5311"
                           zFract="0.76369785"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75602"
                           xFract="0.24245967"
                           y3="3.64975"
                           yFract="0.50393344"
                           z3="5.42757"
                           zFract="0.74940311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78216"
                           xFract="0.24606891"
                           y3="5.46082"
                           yFract="0.75399405"
                           z3="3.56808"
                           zFract="0.49265698"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60212"
                           xFract="0.497357"
                           y3="0.01512"
                           yFract="0.00208767"
                           z3="7.16893"
                           zFract="0.98983863"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63271"
                           xFract="0.50158066"
                           y3="1.71885"
                           yFract="0.23732748"
                           z3="1.76717"
                           zFract="0.24399919"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49607"
                           xFract="0.75886114"
                           y3="0.06776"
                           yFract="0.00935585"
                           z3="1.73674"
                           zFract="0.23979762"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37643"
                           xFract="0.74234203"
                           y3="1.72229"
                           yFract="0.23780246"
                           z3="0.03267"
                           zFract="0.00451086"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63708"
                           xFract="0.50218405"
                           y3="0.01566"
                           yFract="0.00216223"
                           z3="3.5800"
                           zFract="0.49430281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53824"
                           xFract="0.48853687"
                           y3="1.84551"
                           yFract="0.25481586"
                           z3="5.4850"
                           zFract="0.75733266"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40982"
                           xFract="0.74695231"
                           y3="0.0546"
                           yFract="0.00753881"
                           z3="5.50749"
                           zFract="0.76043794"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42899"
                           xFract="0.74959917"
                           y3="1.78382"
                           yFract="0.24629811"
                           z3="3.54816"
                           zFract="0.48990656"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48415"
                           xFract="0.48106848"
                           y3="3.56627"
                           yFract="0.49240707"
                           z3="7.2043"
                           zFract="0.99472228"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69613"
                           xFract="0.51033728"
                           y3="5.5322"
                           yFract="0.76384973"
                           z3="1.74961"
                           zFract="0.24157462"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33271"
                           xFract="0.73630546"
                           y3="3.5588"
                           yFract="0.49137566"
                           z3="1.88839"
                           zFract="0.26073645"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43735"
                           xFract="0.75075347"
                           y3="5.44377"
                           yFract="0.7516399"
                           z3="0.06648"
                           zFract="0.00917912"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63865"
                           xFract="0.50240082"
                           y3="3.70118"
                           yFract="0.51103455"
                           z3="3.58492"
                           zFract="0.49498214"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58684"
                           xFract="0.49524724"
                           y3="5.36111"
                           yFract="0.74022675"
                           z3="5.43368"
                           zFract="0.75024674"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.59916"
                           xFract="0.77309513"
                           y3="3.50933"
                           yFract="0.48454517"
                           z3="5.45509"
                           zFract="0.75320289"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63609"
                           xFract="0.77819418"
                           y3="5.42076"
                           yFract="0.74846283"
                           z3="3.59059"
                           zFract="0.49576501"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2s3;;s5;s2s8s10;s10s11;s6;s1s13;s4s8;s5s7s10s11s15;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s13s18s19s21s23;s4s15s22;s11s12s16;s9s13s18s20s24s26;s9s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s25s29;s6s13s14s22s24;s13s14s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.436">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21635"
                           xFract="0.99638607"
                           y3="7.23472"
                           yFract="0.99892248"
                           z3="7.23275"
                           zFract="0.99865047"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02061"
                           xFract="0.00284569"
                           y3="1.95209"
                           yFract="0.26953173"
                           z3="1.86485"
                           zFract="0.2574862"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76218"
                           xFract="0.24331021"
                           y3="0.05929"
                           yFract="0.00818637"
                           z3="1.83138"
                           zFract="0.25286489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73847"
                           xFract="0.24003648"
                           y3="1.73289"
                           yFract="0.23926603"
                           z3="7.19062"
                           zFract="0.99283344"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.12573"
                           xFract="0.01735997"
                           y3="7.24119"
                           yFract="0.99981581"
                           z3="3.64179"
                           zFract="0.50283437"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21713"
                           xFract="0.99649376"
                           y3="1.83012"
                           yFract="0.25269091"
                           z3="5.42436"
                           zFract="0.74895989"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88579"
                           xFract="0.26037746"
                           y3="7.21489"
                           yFract="0.99618448"
                           z3="5.38496"
                           zFract="0.7435198"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83857"
                           xFract="0.25385763"
                           y3="1.90785"
                           yFract="0.26342336"
                           z3="3.65446"
                           zFract="0.50458376"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22893"
                           xFract="0.99812303"
                           y3="3.66377"
                           yFract="0.50586922"
                           z3="0.0046"
                           zFract="0.00063514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04414"
                           xFract="0.00609456"
                           y3="5.28783"
                           yFract="0.73010873"
                           z3="1.82265"
                           zFract="0.2516595"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86424"
                           xFract="0.25740198"
                           y3="3.59009"
                           yFract="0.49569598"
                           z3="1.79273"
                           zFract="0.24752835"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78032"
                           xFract="0.24581486"
                           y3="5.46852"
                           yFract="0.75505721"
                           z3="0.0528"
                           zFract="0.00729028"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20491"
                           xFract="0.99480651"
                           y3="3.60657"
                           yFract="0.49797143"
                           z3="3.64115"
                           zFract="0.502746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14502"
                           xFract="0.98653729"
                           y3="5.44208"
                           yFract="0.75140655"
                           z3="5.52762"
                           zFract="0.76321735"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75669"
                           xFract="0.24255218"
                           y3="3.63933"
                           yFract="0.50249471"
                           z3="5.42372"
                           zFract="0.74887153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78784"
                           xFract="0.24685317"
                           y3="5.45266"
                           yFract="0.75286737"
                           z3="3.57487"
                           zFract="0.4935945"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61122"
                           xFract="0.49861347"
                           y3="0.01579"
                           yFract="0.00218018"
                           z3="7.17358"
                           zFract="0.99048067"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62425"
                           xFract="0.50041256"
                           y3="1.71953"
                           yFract="0.23742137"
                           z3="1.76412"
                           zFract="0.24357807"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49036"
                           xFract="0.75807274"
                           y3="0.06304"
                           yFract="0.00870415"
                           z3="1.74351"
                           zFract="0.24073237"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37994"
                           xFract="0.74282667"
                           y3="1.72785"
                           yFract="0.23857014"
                           z3="0.02922"
                           zFract="0.00403451"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63971"
                           xFract="0.50254718"
                           y3="0.01246"
                           yFract="0.00172039"
                           z3="3.57572"
                           zFract="0.49371186"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53807"
                           xFract="0.4885134"
                           y3="1.84554"
                           yFract="0.25482"
                           z3="5.49054"
                           zFract="0.75809759"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41692"
                           xFract="0.74793263"
                           y3="0.05394"
                           yFract="0.00744768"
                           z3="5.50412"
                           zFract="0.75997263"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41929"
                           xFract="0.74825986"
                           y3="1.78468"
                           yFract="0.24641686"
                           z3="3.54213"
                           zFract="0.48907397"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48522"
                           xFract="0.48121622"
                           y3="3.56657"
                           yFract="0.49244849"
                           z3="7.20883"
                           zFract="0.99534775"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6897"
                           xFract="0.50944947"
                           y3="5.52751"
                           yFract="0.76320217"
                           z3="1.74559"
                           zFract="0.24101957"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33373"
                           xFract="0.7364463"
                           y3="3.55782"
                           yFract="0.49124035"
                           z3="1.87939"
                           zFract="0.25949379"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43303"
                           xFract="0.75015699"
                           y3="5.44936"
                           yFract="0.75241173"
                           z3="0.06843"
                           zFract="0.00944836"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63409"
                           xFract="0.50177121"
                           y3="3.69686"
                           yFract="0.51043807"
                           z3="3.59934"
                           zFract="0.49697315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58546"
                           xFract="0.4950567"
                           y3="5.36764"
                           yFract="0.74112837"
                           z3="5.43812"
                           zFract="0.75085978"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.58935"
                           xFract="0.77174063"
                           y3="3.50887"
                           yFract="0.48448165"
                           z3="5.45909"
                           zFract="0.75375518"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63562"
                           xFract="0.77812928"
                           y3="5.41649"
                           yFract="0.74787326"
                           z3="3.59333"
                           zFract="0.49614333"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2s3;;s5;s2s8s10;s10s11;s6;s1s13;s4s8;s5s7s10s11s15;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s13s18s19s21s23;s4s15s22;s11s12s16;s9s13s18s20s24s26;s9s26s27;s8s11s15s16s22s24s26s27;s7s15s16s25s29;s6s13s14s22s24;s13s14s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.437">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21644"
                           xFract="0.99639849"
                           y3="7.23283"
                           yFract="0.99866152"
                           z3="7.23375"
                           zFract="0.99878854"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02682"
                           xFract="0.00370313"
                           y3="1.95089"
                           yFract="0.26936604"
                           z3="1.85661"
                           zFract="0.25634848"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75767"
                           xFract="0.24268749"
                           y3="0.05625"
                           yFract="0.00776663"
                           z3="1.82631"
                           zFract="0.25216485"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74406"
                           xFract="0.24080831"
                           y3="1.74162"
                           yFract="0.24047142"
                           z3="7.19772"
                           zFract="0.99381376"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11835"
                           xFract="0.01634099"
                           y3="7.24168"
                           yFract="0.99988347"
                           z3="3.63292"
                           zFract="0.50160966"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22118"
                           xFract="0.99705296"
                           y3="1.82726"
                           yFract="0.25229602"
                           z3="5.41942"
                           zFract="0.74827781"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89025"
                           xFract="0.26099327"
                           y3="7.2165"
                           yFract="0.99640678"
                           z3="5.38651"
                           zFract="0.74373381"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84184"
                           xFract="0.25430913"
                           y3="1.90513"
                           yFract="0.2630478"
                           z3="3.65395"
                           zFract="0.50451334"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23152"
                           xFract="0.99848064"
                           y3="3.66449"
                           yFract="0.50596864"
                           z3="0.00504"
                           zFract="0.00069589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04355"
                           xFract="0.0060131"
                           y3="5.29841"
                           yFract="0.73156955"
                           z3="1.81947"
                           zFract="0.25122043"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86299"
                           xFract="0.25722939"
                           y3="3.59404"
                           yFract="0.49624137"
                           z3="1.79648"
                           zFract="0.24804612"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7807"
                           xFract="0.24586732"
                           y3="5.46412"
                           yFract="0.75444969"
                           z3="0.05615"
                           zFract="0.00775282"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20704"
                           xFract="0.9951006"
                           y3="3.61789"
                           yFract="0.49953442"
                           z3="3.63942"
                           zFract="0.50250714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15102"
                           xFract="0.98736573"
                           y3="5.4408"
                           yFract="0.75122982"
                           z3="5.52366"
                           zFract="0.76267058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75728"
                           xFract="0.24263365"
                           y3="3.62948"
                           yFract="0.50113469"
                           z3="5.42001"
                           zFract="0.74835927"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79378"
                           xFract="0.24767332"
                           y3="5.44428"
                           yFract="0.75171032"
                           z3="3.58175"
                           zFract="0.49454444"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61981"
                           xFract="0.49979952"
                           y3="0.01597"
                           yFract="0.00220503"
                           z3="7.17853"
                           zFract="0.99116413"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6155"
                           xFract="0.49920442"
                           y3="1.72076"
                           yFract="0.2375912"
                           z3="1.76136"
                           zFract="0.24319698"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48502"
                           xFract="0.75733543"
                           y3="0.05771"
                           yFract="0.00796822"
                           z3="1.75103"
                           zFract="0.24177069"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3839"
                           xFract="0.74337344"
                           y3="1.73458"
                           yFract="0.23949938"
                           z3="0.02563"
                           zFract="0.00353882"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64245"
                           xFract="0.5029255"
                           y3="0.00901"
                           yFract="0.00124404"
                           z3="3.57198"
                           zFract="0.49319547"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5387"
                           xFract="0.48860038"
                           y3="1.84559"
                           yFract="0.25482691"
                           z3="5.49508"
                           zFract="0.75872444"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42374"
                           xFract="0.74887429"
                           y3="0.05285"
                           yFract="0.00729718"
                           z3="5.49974"
                           zFract="0.75936787"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40974"
                           xFract="0.74694126"
                           y3="1.78529"
                           yFract="0.24650108"
                           z3="3.53718"
                           zFract="0.48839051"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48728"
                           xFract="0.48150065"
                           y3="3.56732"
                           yFract="0.49255204"
                           z3="7.21357"
                           zFract="0.99600222"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68292"
                           xFract="0.50851333"
                           y3="5.52249"
                           yFract="0.76250904"
                           z3="1.74223"
                           zFract="0.24055564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33499"
                           xFract="0.73662027"
                           y3="3.55742"
                           yFract="0.49118512"
                           z3="1.86959"
                           zFract="0.25814067"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42857"
                           xFract="0.74954118"
                           y3="5.45431"
                           yFract="0.75309519"
                           z3="0.06989"
                           zFract="0.00964995"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6297"
                           xFract="0.50116506"
                           y3="3.69244"
                           yFract="0.50982779"
                           z3="3.61379"
                           zFract="0.49896832"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58479"
                           xFract="0.49496419"
                           y3="5.37423"
                           yFract="0.74203827"
                           z3="5.44236"
                           zFract="0.75144521"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57777"
                           xFract="0.77014174"
                           y3="3.50923"
                           yFract="0.48453136"
                           z3="5.46297"
                           zFract="0.75429091"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63354"
                           xFract="0.77784209"
                           y3="5.41298"
                           yFract="0.74738862"
                           z3="3.59628"
                           zFract="0.49655065"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2s3;;s5;s2s8s10;s10s11;s6;s1s13;s4s8;s5s7s10s11s15;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s13s18s19s21s23;s4s15s22;s11s12s16;s9s13s18s20s24s26;s9s26s27;s8s11s15s16s22s24s26s27;s7s15s16s25s29;s6s13s14s22s24;s13s14s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.438">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21694"
                           xFract="0.99646753"
                           y3="7.23114"
                           yFract="0.99842817"
                           z3="7.23493"
                           zFract="0.99895147"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03276"
                           xFract="0.00452328"
                           y3="1.94881"
                           yFract="0.26907885"
                           z3="1.84809"
                           zFract="0.25517209"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7534"
                           xFract="0.24209792"
                           y3="0.05303"
                           yFract="0.00732203"
                           z3="1.82114"
                           zFract="0.25145101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74945"
                           xFract="0.24155253"
                           y3="1.75049"
                           yFract="0.24169613"
                           z3="7.2050"
                           zFract="0.99481893"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.11021"
                           xFract="0.01521707"
                           y3="7.24248"
                           yFract="0.99999392"
                           z3="3.6243"
                           zFract="0.50041947"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22563"
                           xFract="0.99766739"
                           y3="1.82365"
                           yFract="0.25179758"
                           z3="5.41459"
                           zFract="0.74761092"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8940"
                           xFract="0.26151104"
                           y3="7.21801"
                           yFract="0.99661527"
                           z3="5.38817"
                           zFract="0.74396302"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84508"
                           xFract="0.25475649"
                           y3="1.90189"
                           yFract="0.26260044"
                           z3="3.65322"
                           zFract="0.50441255"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23415"
                           xFract="0.99884377"
                           y3="3.66456"
                           yFract="0.5059783"
                           z3="0.00573"
                           zFract="0.00079116"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04272"
                           xFract="0.0058985"
                           y3="5.30966"
                           yFract="0.73312287"
                           z3="1.81614"
                           zFract="0.25076065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86188"
                           xFract="0.25707612"
                           y3="3.59808"
                           yFract="0.49679918"
                           z3="1.80029"
                           zFract="0.24857218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78134"
                           xFract="0.24595569"
                           y3="5.45981"
                           yFract="0.7538546"
                           z3="0.05902"
                           zFract="0.00814909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20974"
                           xFract="0.9954734"
                           y3="3.6288"
                           yFract="0.5010408"
                           z3="3.63777"
                           zFract="0.50227932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15769"
                           xFract="0.98828668"
                           y3="5.43978"
                           yFract="0.75108899"
                           z3="5.51927"
                           zFract="0.76206444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75778"
                           xFract="0.24270268"
                           y3="3.62025"
                           yFract="0.49986027"
                           z3="5.41649"
                           zFract="0.74787326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7999"
                           xFract="0.24851833"
                           y3="5.43581"
                           yFract="0.75054083"
                           z3="3.58867"
                           zFract="0.49549991"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62787"
                           xFract="0.50091239"
                           y3="0.0157"
                           yFract="0.00216775"
                           z3="7.18373"
                           zFract="0.99188211"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60652"
                           xFract="0.49796452"
                           y3="1.72251"
                           yFract="0.23783283"
                           z3="1.7589"
                           zFract="0.24285732"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48006"
                           xFract="0.75665058"
                           y3="0.05186"
                           yFract="0.00716049"
                           z3="1.7592"
                           zFract="0.24289875"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3883"
                           xFract="0.74398097"
                           y3="1.74232"
                           yFract="0.24056807"
                           z3="0.02197"
                           zFract="0.00303347"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64527"
                           xFract="0.50331487"
                           y3="0.00531"
                           yFract="0.00073317"
                           z3="3.56877"
                           zFract="0.49275225"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5401"
                           xFract="0.48879369"
                           y3="1.84563"
                           yFract="0.25483243"
                           z3="5.49865"
                           zFract="0.75921737"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43028"
                           xFract="0.74977729"
                           y3="0.05136"
                           yFract="0.00709145"
                           z3="5.49438"
                           zFract="0.75862779"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4004"
                           xFract="0.74565165"
                           y3="1.78573"
                           yFract="0.24656183"
                           z3="3.53327"
                           zFract="0.48785064"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49031"
                           xFract="0.48191901"
                           y3="3.56852"
                           yFract="0.49271773"
                           z3="7.21847"
                           zFract="0.99667878"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6758"
                           xFract="0.50753025"
                           y3="5.51712"
                           yFract="0.76176758"
                           z3="1.73957"
                           zFract="0.24018837"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33644"
                           xFract="0.73682048"
                           y3="3.55758"
                           yFract="0.49120721"
                           z3="1.8591"
                           zFract="0.25669228"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42402"
                           xFract="0.74891295"
                           y3="5.4586"
                           yFract="0.75368753"
                           z3="0.07085"
                           zFract="0.0097825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62556"
                           xFract="0.50059344"
                           y3="3.68792"
                           yFract="0.5092037"
                           z3="3.6282"
                           zFract="0.50095795"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58482"
                           xFract="0.49496833"
                           y3="5.38085"
                           yFract="0.74295232"
                           z3="5.4464"
                           zFract="0.75200303"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.56462"
                           xFract="0.76832607"
                           y3="3.51037"
                           yFract="0.48468876"
                           z3="5.46671"
                           zFract="0.7548073"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62986"
                           xFract="0.77733398"
                           y3="5.4102"
                           yFract="0.74700477"
                           z3="3.59941"
                           zFract="0.49698282"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s5;s2s3;;s5;s2s8s10;s10s11;s6;s1s13;s4s8;s5s7s10s11s15;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s13s18s19s21s23;s4s15s22;s11s12s16;s9s13s18s20s24s26;s9s26s27;s8s11s15s16s22s24s26s27;s7s15s16s25s29;s6s13s14s22s24s29;s13s14s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.439">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21782"
                           xFract="0.99658903"
                           y3="7.22967"
                           yFract="0.9982252"
                           z3="7.23626"
                           zFract="0.99913511"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0384"
                           xFract="0.00530202"
                           y3="1.94591"
                           yFract="0.26867843"
                           z3="1.83938"
                           zFract="0.25396947"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74942"
                           xFract="0.24154839"
                           y3="0.04961"
                           yFract="0.00684982"
                           z3="1.81592"
                           zFract="0.25073027"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7546"
                           xFract="0.24226361"
                           y3="1.75945"
                           yFract="0.24293326"
                           z3="7.21241"
                           zFract="0.99584206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10141"
                           xFract="0.01400202"
                           y3="0.00105"
                           yFract="0.00014498"
                           z3="3.61596"
                           zFract="0.49926793"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23043"
                           xFract="0.99833014"
                           y3="1.81938"
                           yFract="0.251208"
                           z3="5.40986"
                           zFract="0.74695783"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89702"
                           xFract="0.26192802"
                           y3="7.21944"
                           yFract="0.99681271"
                           z3="5.38994"
                           zFract="0.74420741"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84823"
                           xFract="0.25519142"
                           y3="1.89812"
                           yFract="0.2620799"
                           z3="3.65223"
                           zFract="0.50427586"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23679"
                           xFract="0.99920829"
                           y3="3.66402"
                           yFract="0.50590374"
                           z3="0.0066"
                           zFract="0.00091128"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04165"
                           xFract="0.00575076"
                           y3="5.3215"
                           yFract="0.73475766"
                           z3="1.8127"
                           zFract="0.25028567"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86089"
                           xFract="0.25693943"
                           y3="3.60223"
                           yFract="0.49737219"
                           z3="1.80416"
                           zFract="0.24910653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78225"
                           xFract="0.24608134"
                           y3="5.45562"
                           yFract="0.75327607"
                           z3="0.06138"
                           zFract="0.00847495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21294"
                           xFract="0.99591524"
                           y3="3.63918"
                           yFract="0.502474"
                           z3="3.63618"
                           zFract="0.50205978"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16499"
                           xFract="0.98929462"
                           y3="5.43898"
                           yFract="0.75097853"
                           z3="5.5145"
                           zFract="0.76140583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75822"
                           xFract="0.24276343"
                           y3="3.61166"
                           yFract="0.49867422"
                           z3="5.41322"
                           zFract="0.74742176"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80614"
                           xFract="0.24937991"
                           y3="5.42735"
                           yFract="0.74937273"
                           z3="3.59562"
                           zFract="0.49645952"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63539"
                           xFract="0.5019507"
                           y3="0.01502"
                           yFract="0.00207386"
                           z3="7.18916"
                           zFract="0.99263185"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59739"
                           xFract="0.49670391"
                           y3="1.72478"
                           yFract="0.23814626"
                           z3="1.75675"
                           zFract="0.24256047"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47548"
                           xFract="0.75601821"
                           y3="0.04559"
                           yFract="0.00629477"
                           z3="1.76792"
                           zFract="0.24410275"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39312"
                           xFract="0.74464648"
                           y3="1.75096"
                           yFract="0.24176102"
                           z3="0.01828"
                           zFract="0.00252398"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64811"
                           xFract="0.50370699"
                           y3="0.00137"
                           yFract="0.00018916"
                           z3="3.56609"
                           zFract="0.49238221"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54229"
                           xFract="0.48909607"
                           y3="1.84562"
                           yFract="0.25483105"
                           z3="5.50127"
                           zFract="0.75957912"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43653"
                           xFract="0.75064025"
                           y3="0.04952"
                           yFract="0.0068374"
                           z3="5.4881"
                           zFract="0.75776069"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39133"
                           xFract="0.74439933"
                           y3="1.78606"
                           yFract="0.2466074"
                           z3="3.53036"
                           zFract="0.48744885"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49426"
                           xFract="0.4824644"
                           y3="3.57018"
                           yFract="0.49294693"
                           z3="7.22351"
                           zFract="0.99737467"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66838"
                           xFract="0.50650574"
                           y3="5.51141"
                           yFract="0.76097918"
                           z3="1.73763"
                           zFract="0.2399205"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33806"
                           xFract="0.73704416"
                           y3="3.55828"
                           yFract="0.49130386"
                           z3="1.84805"
                           zFract="0.25516657"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41944"
                           xFract="0.74828057"
                           y3="5.46222"
                           yFract="0.75418735"
                           z3="0.07126"
                           zFract="0.00983911"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62176"
                           xFract="0.50006876"
                           y3="3.6833"
                           yFract="0.5085658"
                           z3="3.64246"
                           zFract="0.50292688"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58551"
                           xFract="0.4950636"
                           y3="5.38747"
                           yFract="0.74386636"
                           z3="5.45028"
                           zFract="0.75253876"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.55009"
                           xFract="0.76631986"
                           y3="3.51223"
                           yFract="0.48494558"
                           z3="5.47026"
                           zFract="0.75529746"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.6246"
                           xFract="0.77660771"
                           y3="5.40813"
                           yFract="0.74671896"
                           z3="3.60271"
                           zFract="0.49743846"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;;s2s3s5;;;s2s8s10;s10s11;s6;s1s13;s4s8;s7s10s11s15;s4;s3s8s11;s18;s9s18s19;s3s8s18s19;s4s8s15s17s21;s6s17s21s22;s6s13s18s19s21s23;s4s15s22;s11s12s16;s9s13s18s20s24s26;s9s26s27;s8s11s15s16s22s24s26s27;s7s15s16s25s29;s6s13s14s22s24s29;s13s14s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.440">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21906"
                           xFract="0.99676025"
                           y3="7.22844"
                           yFract="0.99805537"
                           z3="7.23772"
                           zFract="0.9993367"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04366"
                           xFract="0.00602829"
                           y3="1.94224"
                           yFract="0.2681717"
                           z3="1.83059"
                           zFract="0.25275581"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74576"
                           xFract="0.24104304"
                           y3="0.04599"
                           yFract="0.00635"
                           z3="1.81071"
                           zFract="0.25001091"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75951"
                           xFract="0.24294155"
                           y3="1.76842"
                           yFract="0.24417178"
                           z3="7.21986"
                           zFract="0.9968707"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09207"
                           xFract="0.01271242"
                           y3="0.00238"
                           yFract="0.00032861"
                           z3="3.60793"
                           zFract="0.49815921"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23547"
                           xFract="0.99902603"
                           y3="1.81455"
                           yFract="0.25054111"
                           z3="5.40522"
                           zFract="0.74631717"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89931"
                           xFract="0.26224421"
                           y3="7.22082"
                           yFract="0.99700325"
                           z3="5.3918"
                           zFract="0.74446422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85127"
                           xFract="0.25561117"
                           y3="1.89381"
                           yFract="0.26148481"
                           z3="3.65097"
                           zFract="0.50410188"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23941"
                           xFract="0.99957004"
                           y3="3.66292"
                           yFract="0.50575186"
                           z3="0.00761"
                           zFract="0.00105074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04033"
                           xFract="0.0055685"
                           y3="5.33389"
                           yFract="0.73646839"
                           z3="1.8092"
                           zFract="0.24980242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86002"
                           xFract="0.25681931"
                           y3="3.60648"
                           yFract="0.497959"
                           z3="1.80812"
                           zFract="0.2496533"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78341"
                           xFract="0.2462415"
                           y3="5.45155"
                           yFract="0.75271411"
                           z3="0.06319"
                           zFract="0.00872486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21656"
                           xFract="0.99641506"
                           y3="3.64895"
                           yFract="0.50382298"
                           z3="3.63464"
                           zFract="0.50184715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17288"
                           xFract="0.99038402"
                           y3="5.43839"
                           yFract="0.75089706"
                           z3="5.50941"
                           zFract="0.76070304"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7586"
                           xFract="0.2428159"
                           y3="3.60375"
                           yFract="0.49758206"
                           z3="5.41026"
                           zFract="0.74701306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81243"
                           xFract="0.25024839"
                           y3="5.41901"
                           yFract="0.7482212"
                           z3="3.60255"
                           zFract="0.49741637"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64236"
                           xFract="0.50291307"
                           y3="0.01399"
                           yFract="0.00193165"
                           z3="7.19475"
                           zFract="0.99340368"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5882"
                           xFract="0.49543502"
                           y3="1.72752"
                           yFract="0.23852458"
                           z3="1.7549"
                           zFract="0.24230503"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47125"
                           xFract="0.75543416"
                           y3="0.03897"
                           yFract="0.00538072"
                           z3="1.77707"
                           zFract="0.24536612"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39833"
                           xFract="0.74536584"
                           y3="1.76034"
                           yFract="0.24305615"
                           z3="0.01464"
                           zFract="0.00202139"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65092"
                           xFract="0.50409498"
                           y3="7.2397"
                           yFract="0.99961008"
                           z3="3.56392"
                           zFract="0.49208259"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54522"
                           xFract="0.48950062"
                           y3="1.84551"
                           yFract="0.25481586"
                           z3="5.5030"
                           zFract="0.75981799"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44245"
                           xFract="0.75145764"
                           y3="0.04735"
                           yFract="0.00653778"
                           z3="5.48096"
                           zFract="0.75677485"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38258"
                           xFract="0.74319119"
                           y3="1.78637"
                           yFract="0.2466502"
                           z3="3.5284"
                           zFract="0.48717823"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49908"
                           xFract="0.48312991"
                           y3="3.57231"
                           yFract="0.49324103"
                           z3="7.22863"
                           zFract="0.99808161"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66068"
                           xFract="0.50544258"
                           y3="5.50537"
                           yFract="0.76014522"
                           z3="1.73644"
                           zFract="0.2397562"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33983"
                           xFract="0.73728855"
                           y3="3.5595"
                           yFract="0.49147231"
                           z3="1.83656"
                           zFract="0.25358011"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41491"
                           xFract="0.7476551"
                           y3="5.46517"
                           yFract="0.75459467"
                           z3="0.07111"
                           zFract="0.0098184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61835"
                           xFract="0.49959793"
                           y3="3.67861"
                           yFract="0.50791823"
                           z3="3.65648"
                           zFract="0.50486267"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58684"
                           xFract="0.49524724"
                           y3="5.39407"
                           yFract="0.74477765"
                           z3="5.45401"
                           zFract="0.75305377"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53437"
                           xFract="0.76414935"
                           y3="3.51479"
                           yFract="0.48529905"
                           z3="5.4736"
                           zFract="0.75575863"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.61778"
                           xFract="0.77566605"
                           y3="5.40671"
                           yFract="0.7465229"
                           z3="3.60614"
                           zFract="0.49791205"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;;s2s3s5;;;s2s8s10;s10s11;s6;s1s13;s4s8;s7s10s11s15;s4;s3s8s11;s18;s9s18s19;s7s16;s4s8s15s17;s6s17s22;s6s13s18s19s23;s4s15s22;s11s12s16s21;s9s13s18s20s24s26;s9s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s25s29;s6s13s14s22s24s25s29;s13s14s21s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.441">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22061"
                           xFract="0.99697426"
                           y3="7.22746"
                           yFract="0.99792006"
                           z3="7.23927"
                           zFract="0.99955071"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04849"
                           xFract="0.00669518"
                           y3="1.93786"
                           yFract="0.26756694"
                           z3="1.82182"
                           zFract="0.2515449"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74246"
                           xFract="0.2405874"
                           y3="0.04217"
                           yFract="0.00582256"
                           z3="1.80555"
                           zFract="0.24929845"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76417"
                           xFract="0.24358497"
                           y3="1.77735"
                           yFract="0.24540478"
                           z3="7.22729"
                           zFract="0.99789659"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08228"
                           xFract="0.01136068"
                           y3="0.00393"
                           yFract="0.00054263"
                           z3="3.60024"
                           zFract="0.49709742"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24069"
                           xFract="0.99974677"
                           y3="1.80926"
                           yFract="0.2498107"
                           z3="5.40069"
                           zFract="0.7456917"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.90085"
                           xFract="0.26245685"
                           y3="7.22214"
                           yFract="0.99718551"
                           z3="5.39375"
                           zFract="0.74473347"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85416"
                           xFract="0.2560102"
                           y3="1.88895"
                           yFract="0.26081377"
                           z3="3.64943"
                           zFract="0.50388925"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24196"
                           xFract="0.99992213"
                           y3="3.66133"
                           yFract="0.50553233"
                           z3="0.0087"
                           zFract="0.00120124"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03877"
                           xFract="0.00535311"
                           y3="5.34674"
                           yFract="0.73824263"
                           z3="1.8057"
                           zFract="0.24931916"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85924"
                           xFract="0.25671161"
                           y3="3.61084"
                           yFract="0.498561"
                           z3="1.81216"
                           zFract="0.25021111"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7848"
                           xFract="0.24643343"
                           y3="5.44761"
                           yFract="0.7521701"
                           z3="0.06439"
                           zFract="0.00889055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22052"
                           xFract="0.99696183"
                           y3="3.65801"
                           yFract="0.50507392"
                           z3="3.63314"
                           zFract="0.50164004"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18128"
                           xFract="0.99154383"
                           y3="5.43799"
                           yFract="0.75084183"
                           z3="5.50404"
                           zFract="0.75996158"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75894"
                           xFract="0.24286285"
                           y3="3.59652"
                           yFract="0.49658379"
                           z3="5.40767"
                           zFract="0.74665545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81872"
                           xFract="0.25111688"
                           y3="5.41089"
                           yFract="0.74710004"
                           z3="3.60944"
                           zFract="0.4983677"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64879"
                           xFract="0.50380088"
                           y3="0.01266"
                           yFract="0.00174801"
                           z3="7.20049"
                           zFract="0.99419622"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57903"
                           xFract="0.49416888"
                           y3="1.73071"
                           yFract="0.23896503"
                           z3="1.75337"
                           zFract="0.24209378"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46739"
                           xFract="0.75490119"
                           y3="0.0321"
                           yFract="0.00443216"
                           z3="1.78655"
                           zFract="0.24667505"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40392"
                           xFract="0.74613767"
                           y3="1.7703"
                           yFract="0.24443136"
                           z3="0.01108"
                           zFract="0.00152985"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65366"
                           xFract="0.5044733"
                           y3="7.23528"
                           yFract="0.9989998"
                           z3="3.56227"
                           zFract="0.49185477"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54888"
                           xFract="0.49000597"
                           y3="1.84525"
                           yFract="0.25477996"
                           z3="5.50388"
                           zFract="0.75993949"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44805"
                           xFract="0.75223085"
                           y3="0.04488"
                           yFract="0.00619673"
                           z3="5.47305"
                           zFract="0.75568269"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37422"
                           xFract="0.74203689"
                           y3="1.78672"
                           yFract="0.24669853"
                           z3="3.52736"
                           zFract="0.48703463"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50472"
                           xFract="0.48390865"
                           y3="3.57489"
                           yFract="0.49359726"
                           z3="7.23378"
                           zFract="0.99879269"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65274"
                           xFract="0.50434627"
                           y3="5.49899"
                           yFract="0.75926431"
                           z3="1.73602"
                           zFract="0.2396982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34173"
                           xFract="0.73755089"
                           y3="3.56122"
                           yFract="0.4917098"
                           z3="1.82475"
                           zFract="0.25194946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41049"
                           xFract="0.74704481"
                           y3="5.46746"
                           yFract="0.75491086"
                           z3="0.07039"
                           zFract="0.00971899"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61541"
                           xFract="0.49919199"
                           y3="3.67384"
                           yFract="0.50725962"
                           z3="3.67016"
                           zFract="0.50675151"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58879"
                           xFract="0.49551648"
                           y3="5.40061"
                           yFract="0.74568065"
                           z3="5.4576"
                           zFract="0.75354945"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51768"
                           xFract="0.7618449"
                           y3="3.51801"
                           yFract="0.48574364"
                           z3="5.4767"
                           zFract="0.75618666"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.60945"
                           xFract="0.7745159"
                           y3="5.40589"
                           yFract="0.74640968"
                           z3="3.60967"
                           zFract="0.49839945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;;s2s3s5;;;s2s8s10;s10s11;s6;s1s13;s4s8;s7s10s11s15;s4;s3s8s11;s18;s9s18s19;s7s16;s4s8s15s17;s6s17s22;s6s13s18s19s23;s4s15s22;s11s12s16s21;s9s13s18s20s24s26;s9s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s25s29;s6s13s14s22s24s25s29;s13s14s21s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.442">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22244"
                           xFract="0.99722693"
                           y3="7.22675"
                           yFract="0.99782203"
                           z3="7.24088"
                           zFract="0.99977301"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05283"
                           xFract="0.00729442"
                           y3="1.93282"
                           yFract="0.26687105"
                           z3="1.81317"
                           zFract="0.25035057"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73956"
                           xFract="0.24018698"
                           y3="0.03815"
                           yFract="0.0052675"
                           z3="1.80049"
                           zFract="0.2485998"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76855"
                           xFract="0.24418973"
                           y3="1.78616"
                           yFract="0.24662121"
                           z3="7.2346"
                           zFract="0.99890591"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07214"
                           xFract="0.00996062"
                           y3="0.00566"
                           yFract="0.0007815"
                           z3="3.59291"
                           zFract="0.49608534"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00348"
                           xFract="0.0004805"
                           y3="1.80363"
                           yFract="0.24903335"
                           z3="5.39626"
                           zFract="0.74508003"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.90165"
                           xFract="0.2625673"
                           y3="7.22343"
                           yFract="0.99736363"
                           z3="5.3958"
                           zFract="0.74501652"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85688"
                           xFract="0.25638576"
                           y3="1.88354"
                           yFract="0.26006679"
                           z3="3.64758"
                           zFract="0.50363382"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0019"
                           xFract="0.00026234"
                           y3="3.65929"
                           yFract="0.50525066"
                           z3="0.00982"
                           zFract="0.00135588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03695"
                           xFract="0.00510181"
                           y3="5.35996"
                           yFract="0.74006797"
                           z3="1.80222"
                           zFract="0.24883866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85854"
                           xFract="0.25661496"
                           y3="3.61528"
                           yFract="0.49917404"
                           z3="1.81631"
                           zFract="0.25078412"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78643"
                           xFract="0.24665849"
                           y3="5.44382"
                           yFract="0.7516468"
                           z3="0.06495"
                           zFract="0.00896787"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22475"
                           xFract="0.99754588"
                           y3="3.6663"
                           yFract="0.50621855"
                           z3="3.63164"
                           zFract="0.50143293"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19014"
                           xFract="0.99276716"
                           y3="5.43775"
                           yFract="0.7508087"
                           z3="5.49845"
                           zFract="0.75918975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75926"
                           xFract="0.24290703"
                           y3="3.58999"
                           yFract="0.49568217"
                           z3="5.40551"
                           zFract="0.74635721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82496"
                           xFract="0.25197845"
                           y3="5.40311"
                           yFract="0.74602583"
                           z3="3.61626"
                           zFract="0.49930936"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65468"
                           xFract="0.50461414"
                           y3="0.0111"
                           yFract="0.00153261"
                           z3="7.20631"
                           zFract="0.99499981"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56997"
                           xFract="0.49291794"
                           y3="1.73432"
                           yFract="0.23946348"
                           z3="1.75217"
                           zFract="0.24192809"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46386"
                           xFract="0.75441379"
                           y3="0.02506"
                           yFract="0.00346012"
                           z3="1.79624"
                           zFract="0.24801299"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40984"
                           xFract="0.74695507"
                           y3="1.78067"
                           yFract="0.24586318"
                           z3="0.00766"
                           zFract="0.00105764"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65626"
                           xFract="0.50483229"
                           y3="7.23064"
                           yFract="0.99835914"
                           z3="3.56112"
                           zFract="0.49169599"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55322"
                           xFract="0.49060521"
                           y3="1.84481"
                           yFract="0.25471921"
                           z3="5.50397"
                           zFract="0.75995192"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45331"
                           xFract="0.75295712"
                           y3="0.04215"
                           yFract="0.00581979"
                           z3="5.46447"
                           zFract="0.75449802"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36631"
                           xFract="0.74094473"
                           y3="1.7872"
                           yFract="0.2467648"
                           z3="3.52716"
                           zFract="0.48700702"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51113"
                           xFract="0.4847937"
                           y3="3.57791"
                           yFract="0.49401424"
                           z3="7.23891"
                           zFract="0.999501"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64461"
                           xFract="0.50322374"
                           y3="5.49231"
                           yFract="0.75834198"
                           z3="1.73637"
                           zFract="0.23974653"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34375"
                           xFract="0.7378298"
                           y3="3.56342"
                           yFract="0.49201356"
                           z3="1.81278"
                           zFract="0.25029672"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40623"
                           xFract="0.74645662"
                           y3="5.46909"
                           yFract="0.75513592"
                           z3="0.06908"
                           zFract="0.00953811"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61299"
                           xFract="0.49885786"
                           y3="3.66902"
                           yFract="0.50659411"
                           z3="3.6834"
                           zFract="0.50857961"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5913"
                           xFract="0.49586304"
                           y3="5.40706"
                           yFract="0.74657122"
                           z3="5.46105"
                           zFract="0.75402581"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50024"
                           xFract="0.7594369"
                           y3="3.52186"
                           yFract="0.48627523"
                           z3="5.47954"
                           zFract="0.75657878"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.59966"
                           xFract="0.77316416"
                           y3="5.40563"
                           yFract="0.74637378"
                           z3="3.61328"
                           zFract="0.4988979"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;s2;s9;s2s8s9s10;s9s10s11;;s1s13;s4s6s8;s7s10s11s15;s4;s3s8s11;s18;s18s19;s7s16;s4s8s15s17;s17s22;s13s18s19s22s23;s4s15s22;s11s12s16s21;s13s18s20s24s26;s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s25s29;s13s14s22s24s25s29s30;s13s14s21s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.443">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2245"
                           xFract="0.99751136"
                           y3="7.22632"
                           yFract="0.99776266"
                           z3="7.24251"
                           zFract="0.99999807"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05665"
                           xFract="0.00782186"
                           y3="1.92717"
                           yFract="0.26609094"
                           z3="1.80474"
                           zFract="0.24918661"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73709"
                           xFract="0.23984594"
                           y3="0.03392"
                           yFract="0.00468345"
                           z3="1.79559"
                           zFract="0.24792324"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77266"
                           xFract="0.24475721"
                           y3="1.7948"
                           yFract="0.24781416"
                           z3="7.24171"
                           zFract="0.99988761"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06175"
                           xFract="0.00852603"
                           y3="0.00753"
                           yFract="0.00103969"
                           z3="3.58597"
                           zFract="0.49512711"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00881"
                           xFract="0.00121643"
                           y3="1.79773"
                           yFract="0.24821871"
                           z3="5.39196"
                           zFract="0.74448631"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.90173"
                           xFract="0.26257835"
                           y3="7.2247"
                           yFract="0.99753898"
                           z3="5.39794"
                           zFract="0.74531199"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8594"
                           xFract="0.2567337"
                           y3="1.87758"
                           yFract="0.25924388"
                           z3="3.64544"
                           zFract="0.50333834"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00424"
                           xFract="0.00058543"
                           y3="3.65689"
                           yFract="0.50491928"
                           z3="0.01091"
                           zFract="0.00150638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03487"
                           xFract="0.00481462"
                           y3="5.37345"
                           yFract="0.74193058"
                           z3="1.79884"
                           zFract="0.24837198"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8579"
                           xFract="0.25652659"
                           y3="3.61981"
                           yFract="0.49979952"
                           z3="1.82057"
                           zFract="0.25137231"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78826"
                           xFract="0.24691116"
                           y3="5.44018"
                           yFract="0.75114421"
                           z3="0.06485"
                           zFract="0.00895406"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22915"
                           xFract="0.99815341"
                           y3="3.67376"
                           yFract="0.50724858"
                           z3="3.63015"
                           zFract="0.5012272"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1994"
                           xFract="0.99404572"
                           y3="5.43764"
                           yFract="0.75079351"
                           z3="5.49268"
                           zFract="0.75839307"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75955"
                           xFract="0.24294707"
                           y3="3.58417"
                           yFract="0.49487858"
                           z3="5.40382"
                           zFract="0.74612387"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83108"
                           xFract="0.25282346"
                           y3="5.39576"
                           yFract="0.74501099"
                           z3="3.62297"
                           zFract="0.50023583"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66002"
                           xFract="0.50535145"
                           y3="0.00936"
                           yFract="0.00129237"
                           z3="7.21219"
                           zFract="0.99581168"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56113"
                           xFract="0.49169737"
                           y3="1.73831"
                           yFract="0.24001439"
                           z3="1.75132"
                           zFract="0.24181073"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46067"
                           xFract="0.75397334"
                           y3="0.01795"
                           yFract="0.00247842"
                           z3="1.80601"
                           zFract="0.24936196"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41606"
                           xFract="0.74781388"
                           y3="1.79129"
                           yFract="0.24732952"
                           z3="0.00442"
                           zFract="0.00061028"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65868"
                           xFract="0.50516643"
                           y3="7.22579"
                           yFract="0.99768948"
                           z3="3.56046"
                           zFract="0.49160486"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5582"
                           xFract="0.49129281"
                           y3="1.84412"
                           yFract="0.25462394"
                           z3="5.50334"
                           zFract="0.75986493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45822"
                           xFract="0.75363506"
                           y3="0.03921"
                           yFract="0.00541386"
                           z3="5.4553"
                           zFract="0.75323188"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35888"
                           xFract="0.73991885"
                           y3="1.78785"
                           yFract="0.24685455"
                           z3="3.52776"
                           zFract="0.48708986"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51823"
                           xFract="0.48577402"
                           y3="3.58135"
                           yFract="0.49448921"
                           z3="0.00144"
                           zFract="0.00019883"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63635"
                           xFract="0.50208325"
                           y3="5.48534"
                           yFract="0.75737961"
                           z3="1.73752"
                           zFract="0.23990531"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34591"
                           xFract="0.73812803"
                           y3="3.56605"
                           yFract="0.49237669"
                           z3="1.80077"
                           zFract="0.24863846"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4022"
                           xFract="0.74590019"
                           y3="5.47009"
                           yFract="0.75527399"
                           z3="0.06718"
                           zFract="0.00927577"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61114"
                           xFract="0.49860242"
                           y3="3.66415"
                           yFract="0.50592169"
                           z3="3.69612"
                           zFract="0.5103359"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59436"
                           xFract="0.49628555"
                           y3="5.41342"
                           yFract="0.74744937"
                           z3="5.46437"
                           zFract="0.75448421"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48227"
                           xFract="0.75695572"
                           y3="3.52631"
                           yFract="0.48688965"
                           z3="5.48209"
                           zFract="0.75693087"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5885"
                           xFract="0.77162326"
                           y3="5.40583"
                           yFract="0.74640139"
                           z3="3.61695"
                           zFract="0.49940463"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
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                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
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                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;s2;s9;s2s8s9s10;s9s10s11;;s1s13;s4s6s8;s7s10s11s15;s4;s3s8s11;s18;s18s19;s7s16;s4s8s15s17;s17s22;s13s18s19s22s23;s11s12s18s20;s11s12s16s21s25;s13s18s20s24s25s26;s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s29;s13s14s22s24s29s30;s13s14s21s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.444">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22673"
                           xFract="0.99781927"
                           y3="7.22616"
                           yFract="0.99774057"
                           z3="0.00157"
                           zFract="0.00021678"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05988"
                           xFract="0.00826784"
                           y3="1.92098"
                           yFract="0.26523626"
                           z3="1.79662"
                           zFract="0.24806545"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7351"
                           xFract="0.23957118"
                           y3="0.02951"
                           yFract="0.00407455"
                           z3="1.79089"
                           zFract="0.24727429"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77651"
                           xFract="0.2452888"
                           y3="1.80323"
                           yFract="0.24897812"
                           z3="0.0060"
                           zFract="0.00082844"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05121"
                           xFract="0.00707074"
                           y3="0.00953"
                           yFract="0.00131584"
                           z3="3.57945"
                           zFract="0.49422687"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01408"
                           xFract="0.00194407"
                           y3="1.79168"
                           yFract="0.24738337"
                           z3="5.38778"
                           zFract="0.74390917"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.90111"
                           xFract="0.26249274"
                           y3="7.22596"
                           yFract="0.99771295"
                           z3="5.40017"
                           zFract="0.7456199"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86168"
                           xFract="0.25704851"
                           y3="1.87109"
                           yFract="0.25834778"
                           z3="3.64301"
                           zFract="0.50300282"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00645"
                           xFract="0.00089057"
                           y3="3.65418"
                           yFract="0.5045451"
                           z3="0.01192"
                           zFract="0.00164584"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03253"
                           xFract="0.00449153"
                           y3="5.3871"
                           yFract="0.74381528"
                           z3="1.79558"
                           zFract="0.24792186"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85727"
                           xFract="0.25643961"
                           y3="3.62441"
                           yFract="0.50043466"
                           z3="1.82494"
                           zFract="0.25197569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79029"
                           xFract="0.24719145"
                           y3="5.4367"
                           yFract="0.75066372"
                           z3="0.06405"
                           zFract="0.0088436"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23363"
                           xFract="0.99877198"
                           y3="3.68037"
                           yFract="0.50816124"
                           z3="3.62862"
                           zFract="0.50101594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20898"
                           xFract="0.99536847"
                           y3="5.43766"
                           yFract="0.75079627"
                           z3="5.48677"
                           zFract="0.75757705"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75985"
                           xFract="0.24298849"
                           y3="3.57904"
                           yFract="0.49417026"
                           z3="5.40265"
                           zFract="0.74596232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83705"
                           xFract="0.25364776"
                           y3="5.38893"
                           yFract="0.74406795"
                           z3="3.62954"
                           zFract="0.50114297"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66484"
                           xFract="0.50601696"
                           y3="0.00753"
                           yFract="0.00103969"
                           z3="7.21808"
                           zFract="0.99662493"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5526"
                           xFract="0.4905196"
                           y3="1.74264"
                           yFract="0.24061225"
                           z3="1.75083"
                           zFract="0.24174307"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45776"
                           xFract="0.75357154"
                           y3="0.01085"
                           yFract="0.0014981"
                           z3="1.81574"
                           zFract="0.25070542"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42253"
                           xFract="0.74870722"
                           y3="1.80199"
                           yFract="0.24880691"
                           z3="0.00136"
                           zFract="0.00018778"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66086"
                           xFract="0.50546743"
                           y3="7.22077"
                           yFract="0.99699635"
                           z3="3.56027"
                           zFract="0.49157863"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56376"
                           xFract="0.4920605"
                           y3="1.84316"
                           yFract="0.25449139"
                           z3="5.50206"
                           zFract="0.7596882"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46277"
                           xFract="0.75426329"
                           y3="0.03608"
                           yFract="0.00498169"
                           z3="5.44566"
                           zFract="0.75190086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35198"
                           xFract="0.73896614"
                           y3="1.78874"
                           yFract="0.24697743"
                           z3="3.5291"
                           zFract="0.48727488"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52595"
                           xFract="0.48683995"
                           y3="3.58519"
                           yFract="0.49501942"
                           z3="0.00636"
                           zFract="0.00087815"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62801"
                           xFract="0.50093172"
                           y3="5.47813"
                           yFract="0.7563841"
                           z3="1.73944"
                           zFract="0.24017042"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34821"
                           xFract="0.7384456"
                           y3="3.56909"
                           yFract="0.49279643"
                           z3="1.78887"
                           zFract="0.24699538"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39843"
                           xFract="0.74537965"
                           y3="5.47047"
                           yFract="0.75532646"
                           z3="0.06469"
                           zFract="0.00893197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60986"
                           xFract="0.49842569"
                           y3="3.65926"
                           yFract="0.50524651"
                           z3="3.70823"
                           zFract="0.51200797"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59792"
                           xFract="0.49677709"
                           y3="5.41966"
                           yFract="0.74831095"
                           z3="5.46757"
                           zFract="0.75492605"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46399"
                           xFract="0.75443174"
                           y3="3.53135"
                           yFract="0.48758554"
                           z3="5.48432"
                           zFract="0.75723877"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57606"
                           xFract="0.76990563"
                           y3="5.40643"
                           yFract="0.74648424"
                           z3="3.62065"
                           zFract="0.4999155"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;s2s4;s9;s2s4s8s9s10;s9s10s11;;s13;s6s8;s7s10s11s15;;s3s4s8s11;s18;s18s19;s7s16;s8s15s17;s17s22;s13s18s19s22s23;s4s11s12s18s20;s11s12s16s21s25;s13s18s20s24s25s26;s1s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s29;s13s14s22s24s29s30;s13s14s21s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.445">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22907"
                           xFract="0.99814236"
                           y3="7.2263"
                           yFract="0.9977599"
                           z3="0.00308"
                           zFract="0.00042527"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06251"
                           xFract="0.00863097"
                           y3="1.9143"
                           yFract="0.26431393"
                           z3="1.78891"
                           zFract="0.24700091"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73363"
                           xFract="0.23936821"
                           y3="0.02492"
                           yFract="0.00344079"
                           z3="1.78645"
                           zFract="0.24666125"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78012"
                           xFract="0.24578724"
                           y3="1.81139"
                           yFract="0.2501048"
                           z3="0.01243"
                           zFract="0.00171625"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04061"
                           xFract="0.00560716"
                           y3="0.01161"
                           yFract="0.00160303"
                           z3="3.57337"
                           zFract="0.49338739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01922"
                           xFract="0.00265377"
                           y3="1.78555"
                           yFract="0.24653698"
                           z3="5.38375"
                           zFract="0.74335273"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89981"
                           xFract="0.26231325"
                           y3="7.22723"
                           yFract="0.99788831"
                           z3="5.4025"
                           zFract="0.74594161"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86371"
                           xFract="0.2573288"
                           y3="1.86408"
                           yFract="0.25737989"
                           z3="3.64028"
                           zFract="0.50262588"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00849"
                           xFract="0.00117224"
                           y3="3.65124"
                           yFract="0.50413916"
                           z3="0.0128"
                           zFract="0.00176734"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02992"
                           xFract="0.00413116"
                           y3="5.4008"
                           yFract="0.74570688"
                           z3="1.7925"
                           zFract="0.24749659"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85664"
                           xFract="0.25635262"
                           y3="3.62907"
                           yFract="0.50107808"
                           z3="1.8294"
                           zFract="0.2525915"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79247"
                           xFract="0.24749245"
                           y3="5.43337"
                           yFract="0.75020393"
                           z3="0.06255"
                           zFract="0.00863649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23809"
                           xFract="0.99938778"
                           y3="3.68608"
                           yFract="0.50894964"
                           z3="3.62706"
                           zFract="0.50080055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21881"
                           xFract="0.99672573"
                           y3="5.43778"
                           yFract="0.75081284"
                           z3="5.48078"
                           zFract="0.75674999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76015"
                           xFract="0.24302992"
                           y3="3.57461"
                           yFract="0.4935586"
                           z3="5.40203"
                           zFract="0.74587671"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84281"
                           xFract="0.25444306"
                           y3="5.38272"
                           yFract="0.74321052"
                           z3="3.63594"
                           zFract="0.50202664"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66915"
                           xFract="0.50661206"
                           y3="0.00566"
                           yFract="0.0007815"
                           z3="7.22396"
                           zFract="0.99743681"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54448"
                           xFract="0.48939845"
                           y3="1.74726"
                           yFract="0.24125015"
                           z3="1.75072"
                           zFract="0.24172788"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45513"
                           xFract="0.75320841"
                           y3="0.00381"
                           yFract="0.00052606"
                           z3="1.82533"
                           zFract="0.25202954"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42921"
                           xFract="0.74962955"
                           y3="1.8126"
                           yFract="0.25027187"
                           z3="7.24105"
                           zFract="0.99979648"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66275"
                           xFract="0.50572839"
                           y3="7.2156"
                           yFract="0.99628251"
                           z3="3.56055"
                           zFract="0.49161729"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56983"
                           xFract="0.49289861"
                           y3="1.84186"
                           yFract="0.25431189"
                           z3="5.5002"
                           zFract="0.75943138"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46696"
                           xFract="0.75484182"
                           y3="0.03281"
                           yFract="0.00453019"
                           z3="5.43567"
                           zFract="0.7505215"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34565"
                           xFract="0.73809213"
                           y3="1.78993"
                           yFract="0.24714174"
                           z3="3.53109"
                           zFract="0.48754964"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53419"
                           xFract="0.48797767"
                           y3="3.5894"
                           yFract="0.4956007"
                           z3="0.01109"
                           zFract="0.00153123"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61966"
                           xFract="0.49977881"
                           y3="5.47072"
                           yFract="0.75536098"
                           z3="1.74215"
                           zFract="0.24054459"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35065"
                           xFract="0.7387825"
                           y3="3.5725"
                           yFract="0.49326726"
                           z3="1.77722"
                           zFract="0.24538683"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3950"
                           xFract="0.74490606"
                           y3="5.47027"
                           yFract="0.75529884"
                           z3="0.06164"
                           zFract="0.00851085"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60918"
                           xFract="0.4983318"
                           y3="3.65436"
                           yFract="0.50456995"
                           z3="3.71962"
                           zFract="0.51358062"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60192"
                           xFract="0.49732938"
                           y3="5.42576"
                           yFract="0.7491532"
                           z3="5.47065"
                           zFract="0.75535131"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4456"
                           xFract="0.75189257"
                           y3="3.53696"
                           yFract="0.48836014"
                           z3="5.48623"
                           zFract="0.75750249"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.56246"
                           xFract="0.76802783"
                           y3="5.40734"
                           yFract="0.74660988"
                           z3="3.62436"
                           zFract="0.50042775"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;s2s4;s9;s2s4s8s9s10;s9s10s11;;s13;s6s8;s7s10s11s15;;s3s4s8s11;s18;s17;s7s16;s8s15s17s20;s17s20s22;s13s18s19s22s23;s4s11s12s18;s11s12s16s21s25;s13s18s24s25s26;s1s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s29;s13s14s20s22s24s29s30;s13s14s21s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.446">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23147"
                           xFract="0.99847374"
                           y3="7.22672"
                           yFract="0.99781789"
                           z3="0.00445"
                           zFract="0.00061443"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06448"
                           xFract="0.00890297"
                           y3="1.90719"
                           yFract="0.26333223"
                           z3="1.7817"
                           zFract="0.2460054"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73272"
                           xFract="0.23924256"
                           y3="0.02017"
                           yFract="0.00278494"
                           z3="1.78229"
                           zFract="0.24608686"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78349"
                           xFract="0.24625255"
                           y3="1.81925"
                           yFract="0.25119005"
                           z3="0.01841"
                           zFract="0.00254193"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03005"
                           xFract="0.00414911"
                           y3="0.01375"
                           yFract="0.00189851"
                           z3="3.56775"
                           zFract="0.49261142"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02418"
                           xFract="0.00333862"
                           y3="1.77944"
                           yFract="0.24569335"
                           z3="5.37988"
                           zFract="0.74281839"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89786"
                           xFract="0.26204401"
                           y3="7.2285"
                           yFract="0.99806366"
                           z3="5.40492"
                           zFract="0.74627575"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86547"
                           xFract="0.25757181"
                           y3="1.85657"
                           yFract="0.25634295"
                           z3="3.63728"
                           zFract="0.50221166"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01035"
                           xFract="0.00142906"
                           y3="3.64814"
                           yFract="0.50371114"
                           z3="0.01351"
                           zFract="0.00186537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02705"
                           xFract="0.00373489"
                           y3="5.41442"
                           yFract="0.74758744"
                           z3="1.78963"
                           zFract="0.24710032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85595"
                           xFract="0.25625735"
                           y3="3.63376"
                           yFract="0.50172564"
                           z3="1.83395"
                           zFract="0.25321973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7948"
                           xFract="0.24781416"
                           y3="5.4302"
                           yFract="0.74976624"
                           z3="0.06032"
                           zFract="0.00832859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.24244"
                           xFract="0.9999884"
                           y3="3.6909"
                           yFract="0.50961516"
                           z3="3.62544"
                           zFract="0.50057687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22882"
                           xFract="0.99810784"
                           y3="5.43799"
                           yFract="0.75084183"
                           z3="5.47472"
                           zFract="0.75591327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76048"
                           xFract="0.24307548"
                           y3="3.57083"
                           yFract="0.49303668"
                           z3="5.40198"
                           zFract="0.74586981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84832"
                           xFract="0.25520385"
                           y3="5.37719"
                           yFract="0.74244697"
                           z3="3.64215"
                           zFract="0.50288408"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67296"
                           xFract="0.50713812"
                           y3="0.00383"
                           yFract="0.00052882"
                           z3="7.22978"
                           zFract="0.99824039"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53687"
                           xFract="0.48834771"
                           y3="1.75213"
                           yFract="0.24192257"
                           z3="1.7510"
                           zFract="0.24176654"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45272"
                           xFract="0.75287565"
                           y3="7.23944"
                           yFract="0.99957418"
                           z3="1.83464"
                           zFract="0.253315"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43606"
                           xFract="0.75057535"
                           y3="1.82298"
                           yFract="0.25170507"
                           z3="7.23844"
                           zFract="0.99943611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66428"
                           xFract="0.50593964"
                           y3="7.21032"
                           yFract="0.99555348"
                           z3="3.56127"
                           zFract="0.4917167"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57635"
                           xFract="0.49379885"
                           y3="1.84019"
                           yFract="0.25408131"
                           z3="5.49785"
                           zFract="0.75910691"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47079"
                           xFract="0.75537064"
                           y3="0.02943"
                           yFract="0.0040635"
                           z3="5.42543"
                           zFract="0.74910763"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33992"
                           xFract="0.73730097"
                           y3="1.79144"
                           yFract="0.24735023"
                           z3="3.53369"
                           zFract="0.48790864"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54286"
                           xFract="0.48917477"
                           y3="3.59392"
                           yFract="0.4962248"
                           z3="0.01558"
                           zFract="0.00215118"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61136"
                           xFract="0.4986328"
                           y3="5.46314"
                           yFract="0.75431438"
                           z3="1.74562"
                           zFract="0.24102371"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35325"
                           xFract="0.73914149"
                           y3="3.57626"
                           yFract="0.49378642"
                           z3="1.76595"
                           zFract="0.24383074"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39195"
                           xFract="0.74448493"
                           y3="5.46953"
                           yFract="0.75519667"
                           z3="0.05803"
                           zFract="0.0080124"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60908"
                           xFract="0.49831799"
                           y3="3.64947"
                           yFract="0.50389477"
                           z3="3.73021"
                           zFract="0.51504282"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60633"
                           xFract="0.49793829"
                           y3="5.43172"
                           yFract="0.74997611"
                           z3="5.4736"
                           zFract="0.75575863"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42734"
                           xFract="0.74937135"
                           y3="3.54311"
                           yFract="0.48920929"
                           z3="5.4878"
                           zFract="0.75771927"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54781"
                           xFract="0.76600506"
                           y3="5.40846"
                           yFract="0.74676453"
                           z3="3.62806"
                           zFract="0.50093862"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;s2s4;s9;s2s4s8s9s10;s9s10s11;;s13;s6s8;s7s10s11s15;;s3s4s8s11;s1;s17;s7s16s19;s8s15s17s20;s17s20s22;s13s18s22s23;s4s11s12s18;s11s12s16s19s21s25;s13s18s24s25s26;s1s19s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s29;s13s14s20s22s24s29s30;s13s14s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.447">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23388"
                           xFract="0.99880649"
                           y3="7.22742"
                           yFract="0.99791454"
                           z3="0.00564"
                           zFract="0.00077873"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06578"
                           xFract="0.00908247"
                           y3="1.89971"
                           yFract="0.26229944"
                           z3="1.77505"
                           zFract="0.24508721"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7324"
                           xFract="0.23919838"
                           y3="0.01528"
                           yFract="0.00210976"
                           z3="1.77847"
                           zFract="0.24555942"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78666"
                           xFract="0.24669024"
                           y3="1.82677"
                           yFract="0.25222837"
                           z3="0.02384"
                           zFract="0.00329167"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01963"
                           xFract="0.00271038"
                           y3="0.01593"
                           yFract="0.00219951"
                           z3="3.5626"
                           zFract="0.49190034"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02889"
                           xFract="0.00398894"
                           y3="1.77342"
                           yFract="0.24486215"
                           z3="5.3762"
                           zFract="0.74231028"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89531"
                           xFract="0.26169192"
                           y3="7.2298"
                           yFract="0.99824315"
                           z3="5.40743"
                           zFract="0.74662231"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86694"
                           xFract="0.25777478"
                           y3="1.8486"
                           yFract="0.25524251"
                           z3="3.63403"
                           zFract="0.50176292"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01203"
                           xFract="0.00166102"
                           y3="3.64495"
                           yFract="0.50327068"
                           z3="0.01401"
                           zFract="0.00193441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02392"
                           xFract="0.00330272"
                           y3="5.42786"
                           yFract="0.74944315"
                           z3="1.78699"
                           zFract="0.24673581"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85518"
                           xFract="0.25615103"
                           y3="3.63846"
                           yFract="0.50237459"
                           z3="1.83857"
                           zFract="0.25385763"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79724"
                           xFract="0.24815106"
                           y3="5.42718"
                           yFract="0.74934926"
                           z3="0.05739"
                           zFract="0.00792403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00408"
                           xFract="0.00056334"
                           y3="3.69483"
                           yFract="0.51015778"
                           z3="3.62374"
                           zFract="0.50034215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23892"
                           xFract="0.99950238"
                           y3="5.43828"
                           yFract="0.75088187"
                           z3="5.46865"
                           zFract="0.75507516"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76085"
                           xFract="0.24312657"
                           y3="3.56769"
                           yFract="0.49260313"
                           z3="5.40254"
                           zFract="0.74594713"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85355"
                           xFract="0.25592597"
                           y3="5.3724"
                           yFract="0.7417856"
                           z3="3.64814"
                           zFract="0.50371114"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67629"
                           xFract="0.5075979"
                           y3="0.0021"
                           yFract="0.00028995"
                           z3="7.23554"
                           zFract="0.9990357"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52986"
                           xFract="0.48737981"
                           y3="1.75722"
                           yFract="0.24262536"
                           z3="1.75168"
                           zFract="0.24186043"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45049"
                           xFract="0.75256775"
                           y3="7.23274"
                           yFract="0.99864909"
                           z3="1.84359"
                           zFract="0.25455076"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44302"
                           xFract="0.75153634"
                           y3="1.83298"
                           yFract="0.2530858"
                           z3="7.23605"
                           zFract="0.99910611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66542"
                           xFract="0.50609705"
                           y3="7.20496"
                           yFract="0.99481341"
                           z3="3.56242"
                           zFract="0.49187548"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58324"
                           xFract="0.49475017"
                           y3="1.8381"
                           yFract="0.25379274"
                           z3="5.49507"
                           zFract="0.75872306"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47426"
                           xFract="0.75584976"
                           y3="0.02597"
                           yFract="0.00358577"
                           z3="5.41507"
                           zFract="0.74767719"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33482"
                           xFract="0.7365968"
                           y3="1.79332"
                           yFract="0.24760981"
                           z3="3.53681"
                           zFract="0.48833942"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55186"
                           xFract="0.49041743"
                           y3="3.59873"
                           yFract="0.49688893"
                           z3="0.01979"
                           zFract="0.00273247"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6032"
                           xFract="0.49750612"
                           y3="5.45544"
                           yFract="0.75325121"
                           z3="1.74985"
                           zFract="0.24160776"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35605"
                           xFract="0.7395281"
                           y3="3.58035"
                           yFract="0.49435114"
                           z3="1.7552"
                           zFract="0.24234645"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38932"
                           xFract="0.7441218"
                           y3="5.46829"
                           yFract="0.75502546"
                           z3="0.0539"
                           zFract="0.00744216"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60955"
                           xFract="0.49838288"
                           y3="3.6446"
                           yFract="0.50322236"
                           z3="3.73991"
                           zFract="0.51638213"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61108"
                           xFract="0.49859414"
                           y3="5.43752"
                           yFract="0.75077694"
                           z3="5.47643"
                           zFract="0.75614938"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4094"
                           xFract="0.74689431"
                           y3="3.54978"
                           yFract="0.49013024"
                           z3="5.48903"
                           zFract="0.7578891"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53224"
                           xFract="0.76385525"
                           y3="5.40972"
                           yFract="0.7469385"
                           z3="3.63173"
                           zFract="0.50144535"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;s2s4;s9;s2s4s8s9s10;s9s10s11;s2s6s8s10s11;;s6s8s13;s7s10s11s13s15;;s3s4s8s11;s1;s17;s7s16s19;s8s15s17s20;s17s20s22;s18s22s23;s4s11s12s18;s11s12s16s19s21s25;s18s24s25s26;s1s19s25s26s27;s8s11s15s16s22s24s27;s7s15s16s21s29;s14s20s22s24s29s30;s14s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.448">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23625"
                           xFract="0.99913373"
                           y3="7.22839"
                           yFract="0.99804847"
                           z3="0.00659"
                           zFract="0.0009099"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06638"
                           xFract="0.00916531"
                           y3="1.89193"
                           yFract="0.26122523"
                           z3="1.76902"
                           zFract="0.24425463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73269"
                           xFract="0.23923842"
                           y3="0.01028"
                           yFract="0.00141939"
                           z3="1.77501"
                           zFract="0.24508169"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78964"
                           xFract="0.2471017"
                           y3="1.83392"
                           yFract="0.25321559"
                           z3="0.02868"
                           zFract="0.00395995"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00942"
                           xFract="0.00130065"
                           y3="0.01811"
                           yFract="0.00250051"
                           z3="3.55793"
                           zFract="0.49125553"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03332"
                           xFract="0.00460061"
                           y3="1.76757"
                           yFract="0.24405442"
                           z3="5.3727"
                           zFract="0.74182702"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89221"
                           xFract="0.26126389"
                           y3="7.23112"
                           yFract="0.99842541"
                           z3="5.41004"
                           zFract="0.74698268"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8681"
                           xFract="0.25793494"
                           y3="1.8402"
                           yFract="0.25408269"
                           z3="3.63056"
                           zFract="0.50128381"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01351"
                           xFract="0.00186537"
                           y3="3.64173"
                           yFract="0.50282609"
                           z3="0.01428"
                           zFract="0.00197169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02055"
                           xFract="0.00283741"
                           y3="5.44099"
                           yFract="0.75125605"
                           z3="1.78462"
                           zFract="0.24640857"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85429"
                           xFract="0.25602815"
                           y3="3.64313"
                           yFract="0.50301939"
                           z3="1.84325"
                           zFract="0.25450382"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79976"
                           xFract="0.248499"
                           y3="5.4243"
                           yFract="0.74895161"
                           z3="0.05375"
                           zFract="0.00742145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00798"
                           xFract="0.00110183"
                           y3="3.69786"
                           yFract="0.51057615"
                           z3="3.62194"
                           zFract="0.50009361"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00652"
                           xFract="0.00090024"
                           y3="5.43864"
                           yFract="0.75093158"
                           z3="5.46259"
                           zFract="0.75423844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76127"
                           xFract="0.24318456"
                           y3="3.56514"
                           yFract="0.49225104"
                           z3="5.40369"
                           zFract="0.74610592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85847"
                           xFract="0.25660529"
                           y3="5.36842"
                           yFract="0.74123607"
                           z3="3.6539"
                           zFract="0.50450644"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67916"
                           xFract="0.50799417"
                           y3="0.00053"
                           yFract="0.00007318"
                           z3="7.24121"
                           zFract="0.99981857"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52352"
                           xFract="0.48650443"
                           y3="1.76248"
                           yFract="0.24335163"
                           z3="1.75276"
                           zFract="0.24200955"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4484"
                           xFract="0.75227918"
                           y3="7.2263"
                           yFract="0.9977599"
                           z3="1.85206"
                           zFract="0.25572024"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45006"
                           xFract="0.75250838"
                           y3="1.84247"
                           yFract="0.25439612"
                           z3="7.23387"
                           zFract="0.99880511"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66611"
                           xFract="0.50619232"
                           y3="7.19958"
                           yFract="0.99407058"
                           z3="3.56398"
                           zFract="0.49209088"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59041"
                           xFract="0.49574016"
                           y3="1.83556"
                           yFract="0.25344203"
                           z3="5.49196"
                           zFract="0.75829366"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47736"
                           xFract="0.75627778"
                           y3="0.02247"
                           yFract="0.00310251"
                           z3="5.40469"
                           zFract="0.74624399"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33036"
                           xFract="0.73598099"
                           y3="1.79559"
                           yFract="0.24792324"
                           z3="3.54039"
                           zFract="0.48883373"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56109"
                           xFract="0.49169185"
                           y3="3.60376"
                           yFract="0.49758344"
                           z3="0.02369"
                           zFract="0.00327096"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59524"
                           xFract="0.49640705"
                           y3="5.44767"
                           yFract="0.75217838"
                           z3="1.75479"
                           zFract="0.24228984"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35905"
                           xFract="0.73994232"
                           y3="3.58473"
                           yFract="0.4949559"
                           z3="1.74507"
                           zFract="0.24094777"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38715"
                           xFract="0.74382218"
                           y3="5.46661"
                           yFract="0.75479349"
                           z3="0.04928"
                           zFract="0.00680426"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61054"
                           xFract="0.49851958"
                           y3="3.63975"
                           yFract="0.5025527"
                           z3="3.74866"
                           zFract="0.51759028"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6161"
                           xFract="0.49928727"
                           y3="5.44317"
                           yFract="0.75155705"
                           z3="5.47912"
                           zFract="0.75652079"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39197"
                           xFract="0.7444877"
                           y3="3.55697"
                           yFract="0.49112298"
                           z3="5.4899"
                           zFract="0.75800922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51591"
                           xFract="0.76160051"
                           y3="5.41102"
                           yFract="0.74711799"
                           z3="3.63534"
                           zFract="0.5019438"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;s2s4;s9;s2s4s8s9s10;s9s10s11;s2s6s8s10s11;s7s13;s6s8s13s14;s7s10s11s13s14s15;;s3s4s8s11;s1;s17;s7s16s19;s8s15s17s20;s17s20s22;s18s22s23;s4s11s12s18;s11s12s16s19s21s25;s18s24s25s26;s1s19s25s26s27;s8s11s15s16s22s24s27;s7s15s16s21s29;s20s22s24s29s30;s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.449">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23853"
                           xFract="0.99944853"
                           y3="7.22964"
                           yFract="0.99822106"
                           z3="0.00727"
                           zFract="0.00100379"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06629"
                           xFract="0.00915289"
                           y3="1.88391"
                           yFract="0.26011788"
                           z3="1.76368"
                           zFract="0.24351732"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73363"
                           xFract="0.23936821"
                           y3="0.00517"
                           yFract="0.00071384"
                           z3="1.77193"
                           zFract="0.24465642"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79248"
                           xFract="0.24749383"
                           y3="1.84069"
                           yFract="0.25415035"
                           z3="0.03286"
                           zFract="0.00453709"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24204"
                           xFract="0.99993317"
                           y3="0.02028"
                           yFract="0.00280013"
                           z3="3.55377"
                           zFract="0.49068115"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03743"
                           xFract="0.00516809"
                           y3="1.76195"
                           yFract="0.24327845"
                           z3="5.3694"
                           zFract="0.74137138"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88859"
                           xFract="0.26076407"
                           y3="7.23247"
                           yFract="0.99861181"
                           z3="5.41274"
                           zFract="0.74735548"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86894"
                           xFract="0.25805092"
                           y3="1.83142"
                           yFract="0.25287041"
                           z3="3.62689"
                           zFract="0.50077708"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0148"
                           xFract="0.00204349"
                           y3="3.63855"
                           yFract="0.50238701"
                           z3="0.01428"
                           zFract="0.00197169"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01695"
                           xFract="0.00234034"
                           y3="5.4537"
                           yFract="0.75301097"
                           z3="1.78254"
                           zFract="0.24612138"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85322"
                           xFract="0.25588041"
                           y3="3.64776"
                           yFract="0.50365867"
                           z3="1.84797"
                           zFract="0.25515552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80235"
                           xFract="0.24885661"
                           y3="5.42157"
                           yFract="0.74857467"
                           z3="0.04942"
                           zFract="0.00682359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01152"
                           xFract="0.00159061"
                           y3="3.70003"
                           yFract="0.51087577"
                           z3="3.62004"
                           zFract="0.49983127"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0166"
                           xFract="0.00229202"
                           y3="5.43905"
                           yFract="0.75098819"
                           z3="5.45655"
                           zFract="0.75340448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76176"
                           xFract="0.24325221"
                           y3="3.56314"
                           yFract="0.4919749"
                           z3="5.40545"
                           zFract="0.74634892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86306"
                           xFract="0.25723905"
                           y3="5.36525"
                           yFract="0.74079837"
                           z3="3.65943"
                           zFract="0.50526999"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68161"
                           xFract="0.50833245"
                           y3="7.24168"
                           yFract="0.99988347"
                           z3="0.00426"
                           zFract="0.00058819"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51794"
                           xFract="0.48573398"
                           y3="1.76788"
                           yFract="0.24409722"
                           z3="1.75426"
                           zFract="0.24221666"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44639"
                           xFract="0.75200165"
                           y3="7.22015"
                           yFract="0.99691075"
                           z3="1.85997"
                           zFract="0.2568124"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45713"
                           xFract="0.75348456"
                           y3="1.85134"
                           yFract="0.25562083"
                           z3="7.2319"
                           zFract="0.99853311"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66632"
                           xFract="0.50622131"
                           y3="7.19422"
                           yFract="0.9933305"
                           z3="3.56594"
                           zFract="0.4923615"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5978"
                           xFract="0.49676052"
                           y3="1.83252"
                           yFract="0.25302229"
                           z3="5.48858"
                           zFract="0.75782697"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48012"
                           xFract="0.75665887"
                           y3="0.01893"
                           yFract="0.00261373"
                           z3="5.39442"
                           zFract="0.74482598"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32658"
                           xFract="0.73545907"
                           y3="1.79826"
                           yFract="0.24829189"
                           z3="3.54437"
                           zFract="0.48938326"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57044"
                           xFract="0.49298283"
                           y3="3.60898"
                           yFract="0.49830418"
                           z3="0.02722"
                           zFract="0.00375836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58753"
                           xFract="0.49534251"
                           y3="5.43987"
                           yFract="0.75110141"
                           z3="1.76043"
                           zFract="0.24306858"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36229"
                           xFract="0.74038968"
                           y3="3.58939"
                           yFract="0.49559932"
                           z3="1.73569"
                           zFract="0.23965264"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38549"
                           xFract="0.74359298"
                           y3="5.46454"
                           yFract="0.75450768"
                           z3="0.0442"
                           zFract="0.00610284"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61201"
                           xFract="0.49872254"
                           y3="3.63496"
                           yFract="0.50189133"
                           z3="3.75638"
                           zFract="0.5186562"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62133"
                           xFract="0.50000939"
                           y3="5.44867"
                           yFract="0.75231646"
                           z3="5.48168"
                           zFract="0.75687426"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37523"
                           xFract="0.74217635"
                           y3="3.56465"
                           yFract="0.49218339"
                           z3="5.49043"
                           zFract="0.7580824"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49894"
                           xFract="0.75925741"
                           y3="5.41227"
                           yFract="0.74729059"
                           z3="3.63887"
                           zFract="0.5024312"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3s6;s2s4;s9;s2s4s8s9s10;s9s10s11;s2s6s8s10s11;s7s13;s6s8s13s14;s7s10s11s13s14s15;s12;s3s4s8s11;s1s17;;s7s16s19;s8s15s20;s5s20s22;s5s18s22s23;s4s11s12s18;s11s12s16s17s19s21s25;s18s24s25s26;s1s17s19s25s26s27;s8s11s15s16s22s24s27;s7s15s16s21s29;s20s22s24s29s30;s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.450">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24068"
                           xFract="0.99974539"
                           y3="7.23114"
                           yFract="0.99842817"
                           z3="0.00762"
                           zFract="0.00105212"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0655"
                           xFract="0.00904381"
                           y3="1.8757"
                           yFract="0.2589843"
                           z3="1.75905"
                           zFract="0.24287804"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73524"
                           xFract="0.23959051"
                           y3="7.24252"
                           yFract="0.99999945"
                           z3="1.76925"
                           zFract="0.24428638"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7952"
                           xFract="0.24786939"
                           y3="1.84706"
                           yFract="0.25502988"
                           z3="0.03635"
                           zFract="0.00501897"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2325"
                           xFract="0.99861595"
                           y3="0.02242"
                           yFract="0.00309561"
                           z3="3.55011"
                           zFract="0.4901758"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04118"
                           xFract="0.00568586"
                           y3="1.75662"
                           yFract="0.24254252"
                           z3="5.36632"
                           zFract="0.74094611"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88451"
                           xFract="0.26020073"
                           y3="7.23386"
                           yFract="0.99880373"
                           z3="5.41556"
                           zFract="0.74774485"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86946"
                           xFract="0.25812272"
                           y3="1.82229"
                           yFract="0.2516098"
                           z3="3.62306"
                           zFract="0.50024826"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01592"
                           xFract="0.00219813"
                           y3="3.63548"
                           yFract="0.50196313"
                           z3="0.01401"
                           zFract="0.00193441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01311"
                           xFract="0.00181014"
                           y3="5.4659"
                           yFract="0.75469546"
                           z3="1.78075"
                           zFract="0.24587423"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85195"
                           xFract="0.25570506"
                           y3="3.6523"
                           yFract="0.50428552"
                           z3="1.85271"
                           zFract="0.25580999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80497"
                           xFract="0.24921837"
                           y3="5.41897"
                           yFract="0.74821568"
                           z3="0.04443"
                           zFract="0.0061346"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01465"
                           xFract="0.00202278"
                           y3="3.70136"
                           yFract="0.5110594"
                           z3="3.61802"
                           zFract="0.49955237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02657"
                           xFract="0.00366861"
                           y3="5.4395"
                           yFract="0.75105032"
                           z3="5.45055"
                           zFract="0.75257604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76235"
                           xFract="0.24333368"
                           y3="3.56165"
                           yFract="0.49176917"
                           z3="5.40778"
                           zFract="0.74667064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8673"
                           xFract="0.25782448"
                           y3="5.36294"
                           yFract="0.74047942"
                           z3="3.66471"
                           zFract="0.50599901"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68364"
                           xFract="0.50861274"
                           y3="7.24054"
                           yFract="0.99972606"
                           z3="0.00973"
                           zFract="0.00134345"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51319"
                           xFract="0.48507813"
                           y3="1.77339"
                           yFract="0.24485801"
                           z3="1.75618"
                           zFract="0.24248176"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4444"
                           xFract="0.75172688"
                           y3="7.21435"
                           yFract="0.99610992"
                           z3="1.86723"
                           zFract="0.25781482"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46418"
                           xFract="0.75445798"
                           y3="1.85949"
                           yFract="0.25674613"
                           z3="7.23011"
                           zFract="0.99828596"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6660"
                           xFract="0.50617713"
                           y3="7.18894"
                           yFract="0.99260147"
                           z3="3.56827"
                           zFract="0.49268321"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60533"
                           xFract="0.49780021"
                           y3="1.82895"
                           yFract="0.25252937"
                           z3="5.48502"
                           zFract="0.75733543"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48252"
                           xFract="0.75699024"
                           y3="0.0154"
                           yFract="0.00212633"
                           z3="5.38435"
                           zFract="0.74343558"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32348"
                           xFract="0.73503105"
                           y3="1.80134"
                           yFract="0.24871716"
                           z3="3.54867"
                           zFract="0.48997697"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5798"
                           xFract="0.4942752"
                           y3="3.61433"
                           yFract="0.49904288"
                           z3="0.03037"
                           zFract="0.00419329"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58015"
                           xFract="0.49432353"
                           y3="5.4321"
                           yFract="0.75002858"
                           z3="1.76671"
                           zFract="0.24393568"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3658"
                           xFract="0.74087431"
                           y3="3.5943"
                           yFract="0.49627726"
                           z3="1.72715"
                           zFract="0.23847349"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38435"
                           xFract="0.74343558"
                           y3="5.46215"
                           yFract="0.75417769"
                           z3="0.03871"
                           zFract="0.00534482"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61388"
                           xFract="0.49898074"
                           y3="3.63023"
                           yFract="0.50123824"
                           z3="3.76302"
                           zFract="0.51957301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62671"
                           xFract="0.50075222"
                           y3="5.45403"
                           yFract="0.75305653"
                           z3="5.4841"
                           zFract="0.7572084"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35935"
                           xFract="0.73998374"
                           y3="3.57281"
                           yFract="0.49331007"
                           z3="5.49062"
                           zFract="0.75810864"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48147"
                           xFract="0.75684527"
                           y3="5.41338"
                           yFract="0.74744385"
                           z3="3.6423"
                           zFract="0.50290479"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s6;s2s4;s3s9;s2s4s8s9s10;s3s9s10s11;s2s6s8s10s11;s7s13;s6s8s13s14;s3s7s10s11s13s14s15;s3s12;s4s8s11;s1s17;;s3s7s16s19;s8s15s20;s5s20s22;s5s18s22s23;s4s11s12s18;s3s11s12s16s17s19s21s25;s18s24s25s26;s1s17s19s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s29;s20s22s24s29s30;s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.451">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00015"
                           xFract="0.00002071"
                           y3="7.23289"
                           yFract="0.9986698"
                           z3="0.00761"
                           zFract="0.00105074"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06402"
                           xFract="0.00883946"
                           y3="1.86734"
                           yFract="0.25783001"
                           z3="1.75517"
                           zFract="0.24234231"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73754"
                           xFract="0.23990808"
                           y3="7.23728"
                           yFract="0.99927594"
                           z3="1.7670"
                           zFract="0.24397572"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79783"
                           xFract="0.24823252"
                           y3="1.85302"
                           yFract="0.25585279"
                           z3="0.03911"
                           zFract="0.00540005"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2234"
                           xFract="0.99735948"
                           y3="0.02449"
                           yFract="0.00338142"
                           z3="3.54698"
                           zFract="0.48974363"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04455"
                           xFract="0.00615117"
                           y3="1.75162"
                           yFract="0.24185215"
                           z3="5.36344"
                           zFract="0.74054846"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88003"
                           xFract="0.25958216"
                           y3="7.2353"
                           yFract="0.99900256"
                           z3="5.41848"
                           zFract="0.74814802"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86966"
                           xFract="0.25815034"
                           y3="1.81287"
                           yFract="0.25030915"
                           z3="3.61911"
                           zFract="0.49970287"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01686"
                           xFract="0.00232792"
                           y3="3.63257"
                           yFract="0.50156133"
                           z3="0.01343"
                           zFract="0.00185433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00906"
                           xFract="0.00125095"
                           y3="5.47748"
                           yFract="0.75629435"
                           z3="1.77928"
                           zFract="0.24567126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85043"
                           xFract="0.25549518"
                           y3="3.65672"
                           yFract="0.50489581"
                           z3="1.85744"
                           zFract="0.25646308"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80762"
                           xFract="0.24958426"
                           y3="5.4165"
                           yFract="0.74787464"
                           z3="0.03882"
                           zFract="0.00536001"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01732"
                           xFract="0.00239143"
                           y3="3.70187"
                           yFract="0.51112982"
                           z3="3.61587"
                           zFract="0.49925551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03635"
                           xFract="0.00501897"
                           y3="5.43998"
                           yFract="0.7511166"
                           z3="5.4446"
                           zFract="0.7517545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76306"
                           xFract="0.24343171"
                           y3="3.5606"
                           yFract="0.49162419"
                           z3="5.41067"
                           zFract="0.74706967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87117"
                           xFract="0.25835883"
                           y3="5.36149"
                           yFract="0.74027922"
                           z3="3.66976"
                           zFract="0.50669628"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68529"
                           xFract="0.50884056"
                           y3="7.23968"
                           yFract="0.99960732"
                           z3="0.0151"
                           zFract="0.00208491"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50931"
                           xFract="0.48454241"
                           y3="1.77898"
                           yFract="0.24562984"
                           z3="1.7585"
                           zFract="0.24280209"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44236"
                           xFract="0.75144521"
                           y3="7.20894"
                           yFract="0.99536294"
                           z3="1.87377"
                           zFract="0.25871782"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47117"
                           xFract="0.75542311"
                           y3="1.86684"
                           yFract="0.25776097"
                           z3="7.22848"
                           zFract="0.9980609"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66511"
                           xFract="0.50605424"
                           y3="7.18379"
                           yFract="0.9918904"
                           z3="3.57094"
                           zFract="0.49305187"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61293"
                           xFract="0.49884957"
                           y3="1.82483"
                           yFract="0.2519605"
                           z3="5.48135"
                           zFract="0.7568287"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48459"
                           xFract="0.75727605"
                           y3="0.0119"
                           yFract="0.00164307"
                           z3="5.37457"
                           zFract="0.74208522"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32108"
                           xFract="0.73469967"
                           y3="1.80483"
                           yFract="0.24919904"
                           z3="3.55323"
                           zFract="0.49060659"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58909"
                           xFract="0.4955579"
                           y3="3.61975"
                           yFract="0.49979123"
                           z3="0.03314"
                           zFract="0.00457575"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57313"
                           xFract="0.49335425"
                           y3="5.4244"
                           yFract="0.74896542"
                           z3="1.7736"
                           zFract="0.244887"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36961"
                           xFract="0.74140037"
                           y3="3.59945"
                           yFract="0.49698834"
                           z3="1.71955"
                           zFract="0.23742414"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38378"
                           xFract="0.74335687"
                           y3="5.4595"
                           yFract="0.75381179"
                           z3="0.03284"
                           zFract="0.00453433"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61608"
                           xFract="0.4992845"
                           y3="3.62558"
                           yFract="0.5005962"
                           z3="3.76852"
                           zFract="0.52033241"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63215"
                           xFract="0.50150334"
                           y3="5.45927"
                           yFract="0.75378004"
                           z3="5.48638"
                           zFract="0.75752321"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34447"
                           xFract="0.73792921"
                           y3="3.58142"
                           yFract="0.49449888"
                           z3="5.49048"
                           zFract="0.75808931"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46364"
                           xFract="0.75438342"
                           y3="5.41426"
                           yFract="0.74756535"
                           z3="3.6456"
                           zFract="0.50336043"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;;s2s6;s2s4;s1s3s9;s2s4s8s9s10;s1s3s9s10s11;s2s6s8s10s11;s7s13;s6s8s13s14;s3s7s10s11s13s14s15;s3s12;s4s8s11;s17;;s3s7s16s19;s8s15s20;s5s20s22;s5s18s22s23;s4s11s12s18;s3s11s12s16s17s19s21s25;s18s24s25s26;s17s19s25s26s27;s8s11s15s16s22s24s26;s7s15s16s21s29;s20s22s24s29s30;s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.452">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00193"
                           xFract="0.00026648"
                           y3="7.23487"
                           yFract="0.99894319"
                           z3="0.00721"
                           zFract="0.00099551"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06187"
                           xFract="0.0085426"
                           y3="1.85887"
                           yFract="0.25666052"
                           z3="1.75206"
                           zFract="0.2419129"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74053"
                           xFract="0.24032092"
                           y3="7.23202"
                           yFract="0.99854968"
                           z3="1.76516"
                           zFract="0.24372166"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80039"
                           xFract="0.24858599"
                           y3="1.85855"
                           yFract="0.25661634"
                           z3="0.04112"
                           zFract="0.00567758"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21479"
                           xFract="0.99617067"
                           y3="0.02648"
                           yFract="0.00365618"
                           z3="3.54435"
                           zFract="0.4893805"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04752"
                           xFract="0.00656125"
                           y3="1.7470"
                           yFract="0.24121425"
                           z3="5.36079"
                           zFract="0.74018257"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87518"
                           xFract="0.2589125"
                           y3="7.23678"
                           yFract="0.99920691"
                           z3="5.42152"
                           zFract="0.74856776"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86954"
                           xFract="0.25813377"
                           y3="1.80318"
                           yFract="0.24897122"
                           z3="3.61506"
                           zFract="0.49914367"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01765"
                           xFract="0.002437"
                           y3="3.62986"
                           yFract="0.50118716"
                           z3="0.01256"
                           zFract="0.0017342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0048"
                           xFract="0.00066275"
                           y3="5.48835"
                           yFract="0.75779521"
                           z3="1.77812"
                           zFract="0.2455111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84861"
                           xFract="0.25524389"
                           y3="3.66099"
                           yFract="0.50548538"
                           z3="1.86214"
                           zFract="0.25711202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81027"
                           xFract="0.24995016"
                           y3="5.41415"
                           yFract="0.74755016"
                           z3="0.0326"
                           zFract="0.00450119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01947"
                           xFract="0.00268829"
                           y3="3.70159"
                           yFract="0.51109116"
                           z3="3.61359"
                           zFract="0.4989407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04588"
                           xFract="0.00633481"
                           y3="5.4405"
                           yFract="0.7511884"
                           z3="5.43872"
                           zFract="0.75094263"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76392"
                           xFract="0.24355045"
                           y3="3.55996"
                           yFract="0.49153582"
                           z3="5.41408"
                           zFract="0.7475405"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87466"
                           xFract="0.2588407"
                           y3="5.36091"
                           yFract="0.74019913"
                           z3="3.67457"
                           zFract="0.50736042"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68657"
                           xFract="0.5090173"
                           y3="7.23912"
                           yFract="0.99953"
                           z3="0.02037"
                           zFract="0.00281256"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50637"
                           xFract="0.48413647"
                           y3="1.78464"
                           yFract="0.24641133"
                           z3="1.76124"
                           zFract="0.24318042"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44021"
                           xFract="0.75114836"
                           y3="7.20396"
                           yFract="0.99467534"
                           z3="1.87953"
                           zFract="0.25951312"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47805"
                           xFract="0.75637305"
                           y3="1.8733"
                           yFract="0.25865292"
                           z3="7.22699"
                           zFract="0.99785517"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66362"
                           xFract="0.50584851"
                           y3="7.17884"
                           yFract="0.99120693"
                           z3="3.57395"
                           zFract="0.49346747"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62054"
                           xFract="0.49990031"
                           y3="1.82012"
                           yFract="0.25131018"
                           z3="5.47762"
                           zFract="0.75631368"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48634"
                           xFract="0.75751768"
                           y3="0.00845"
                           yFract="0.00116672"
                           z3="5.36518"
                           zFract="0.74078871"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3194"
                           xFract="0.73446771"
                           y3="1.80873"
                           yFract="0.24973752"
                           z3="3.55799"
                           zFract="0.49126382"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5982"
                           xFract="0.49681575"
                           y3="3.6252"
                           yFract="0.50054373"
                           z3="0.03549"
                           zFract="0.00490023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56655"
                           xFract="0.49244573"
                           y3="5.41682"
                           yFract="0.74791882"
                           z3="1.78105"
                           zFract="0.24591565"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37376"
                           xFract="0.74197338"
                           y3="3.60482"
                           yFract="0.4977298"
                           z3="1.71297"
                           zFract="0.23651561"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3838"
                           xFract="0.74335964"
                           y3="5.45667"
                           yFract="0.75342104"
                           z3="0.02664"
                           zFract="0.00367828"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61852"
                           xFract="0.4996214"
                           y3="3.62099"
                           yFract="0.49996244"
                           z3="3.77282"
                           zFract="0.52092613"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63757"
                           xFract="0.5022517"
                           y3="5.46439"
                           yFract="0.75448697"
                           z3="5.48852"
                           zFract="0.75781868"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33072"
                           xFract="0.7360307"
                           y3="3.59046"
                           yFract="0.49574706"
                           z3="5.49003"
                           zFract="0.75802717"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44557"
                           xFract="0.75188843"
                           y3="5.41484"
                           yFract="0.74764543"
                           z3="3.64877"
                           zFract="0.50379812"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;;s2s6;s2s4;s1s3s9;s2s4s8s9s10;s1s3s9s10s11;s2s6s8s10s11;s7s13;s6s8s13s14;s3s7s10s11s13s14s15;s3s12;s4s8s11;s17;;s3s7s16s19;s8s15s20;s5s20s22;s5s18s22s23;s4s11s12s18;s3s11s12s16s17s19s21s25;s18s24s25s26;s17s19s25s26s27;s8s11s15s16s22s24s26;s7s15s16s21s29;s20s22s24s29s30;s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.453">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0035"
                           xFract="0.00048326"
                           y3="7.23707"
                           yFract="0.99924695"
                           z3="0.00639"
                           zFract="0.00088229"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05906"
                           xFract="0.00815462"
                           y3="1.85033"
                           yFract="0.25548138"
                           z3="1.74974"
                           zFract="0.24159257"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74424"
                           xFract="0.24083317"
                           y3="7.22673"
                           yFract="0.99781927"
                           z3="1.76374"
                           zFract="0.2435256"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80293"
                           xFract="0.2489367"
                           y3="1.86366"
                           yFract="0.25732189"
                           z3="0.04239"
                           zFract="0.00585293"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20672"
                           xFract="0.99505642"
                           y3="0.02837"
                           yFract="0.00391714"
                           z3="3.54225"
                           zFract="0.48909054"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05009"
                           xFract="0.0069161"
                           y3="1.74281"
                           yFract="0.24063572"
                           z3="5.35837"
                           zFract="0.73984843"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87003"
                           xFract="0.25820142"
                           y3="7.23831"
                           yFract="0.99941816"
                           z3="5.42467"
                           zFract="0.7490027"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86907"
                           xFract="0.25806887"
                           y3="1.79328"
                           yFract="0.24760429"
                           z3="3.61096"
                           zFract="0.49857757"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01831"
                           xFract="0.00252812"
                           y3="3.6274"
                           yFract="0.50084749"
                           z3="0.01137"
                           zFract="0.00156989"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00037"
                           xFract="0.00005109"
                           y3="5.49845"
                           yFract="0.75918975"
                           z3="1.77728"
                           zFract="0.24539511"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84645"
                           xFract="0.25494565"
                           y3="3.66508"
                           yFract="0.5060501"
                           z3="1.86678"
                           zFract="0.25775268"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81292"
                           xFract="0.25031605"
                           y3="5.41191"
                           yFract="0.74724088"
                           z3="0.02584"
                           zFract="0.00356782"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02107"
                           xFract="0.00290921"
                           y3="3.70056"
                           yFract="0.51094895"
                           z3="3.61119"
                           zFract="0.49860932"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0551"
                           xFract="0.00760784"
                           y3="5.44104"
                           yFract="0.75126296"
                           z3="5.43289"
                           zFract="0.75013766"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76496"
                           xFract="0.24369405"
                           y3="3.55967"
                           yFract="0.49149578"
                           z3="5.41798"
                           zFract="0.74807898"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87777"
                           xFract="0.25927011"
                           y3="5.36119"
                           yFract="0.7402378"
                           z3="3.67916"
                           zFract="0.50799417"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68751"
                           xFract="0.50914709"
                           y3="7.23888"
                           yFract="0.99949686"
                           z3="0.02554"
                           zFract="0.00352639"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50439"
                           xFract="0.48386308"
                           y3="1.79035"
                           yFract="0.24719973"
                           z3="1.76436"
                           zFract="0.24361121"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43788"
                           xFract="0.75082665"
                           y3="7.19942"
                           yFract="0.99404848"
                           z3="1.88445"
                           zFract="0.26019244"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48479"
                           xFract="0.75730367"
                           y3="1.87884"
                           yFract="0.25941785"
                           z3="7.22559"
                           zFract="0.99766186"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66151"
                           xFract="0.50555718"
                           y3="7.17416"
                           yFract="0.99056075"
                           z3="3.57727"
                           zFract="0.49392587"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62809"
                           xFract="0.50094277"
                           y3="1.81482"
                           yFract="0.25057839"
                           z3="5.4739"
                           zFract="0.75580005"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4878"
                           xFract="0.75771927"
                           y3="0.00505"
                           yFract="0.00069727"
                           z3="5.35626"
                           zFract="0.73955709"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31845"
                           xFract="0.73433654"
                           y3="1.81304"
                           yFract="0.25033262"
                           z3="3.5629"
                           zFract="0.49194176"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60704"
                           xFract="0.49803632"
                           y3="3.63063"
                           yFract="0.50129347"
                           z3="0.03744"
                           zFract="0.00516947"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56044"
                           xFract="0.4916021"
                           y3="5.4094"
                           yFract="0.74689431"
                           z3="1.78901"
                           zFract="0.24701471"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37826"
                           xFract="0.74259471"
                           y3="3.61039"
                           yFract="0.49849887"
                           z3="1.7075"
                           zFract="0.23576035"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38443"
                           xFract="0.74344662"
                           y3="5.45372"
                           yFract="0.75301373"
                           z3="0.02014"
                           zFract="0.0027808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6211"
                           xFract="0.49997763"
                           y3="3.61648"
                           yFract="0.49933973"
                           z3="3.7759"
                           zFract="0.5213514"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6429"
                           xFract="0.50298763"
                           y3="5.46943"
                           yFract="0.75518286"
                           z3="5.49051"
                           zFract="0.75809345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31825"
                           xFract="0.73430892"
                           y3="3.5999"
                           yFract="0.49705048"
                           z3="5.48928"
                           zFract="0.75792362"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42739"
                           xFract="0.74937826"
                           y3="5.41505"
                           yFract="0.74767443"
                           z3="3.65176"
                           zFract="0.50421096"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
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                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
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                     <bond atomRefs2="a8 a18" order="S"/>
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                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;;s2s6;s2s4;s1s3s9;s2s4s8s9s10;s1s3s9s10s11;s2s6s8s10s11;s7s13;s6s8s13s14;s3s7s10s11s13s14s15;s3s12;s4s8s11;s17;;s3s7s16s19;s8s15s20;s5s20s22;s5s18s22s23;s4s11s12s18;s3s11s12s16s17s19s21s25;s18s24s25s26;s17s19s25s26s27;s8s11s15s16s22s24s26;s7s15s16s21s29;s20s22s24s29s30;s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.454">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00482"
                           xFract="0.00066551"
                           y3="7.23948"
                           yFract="0.9995797"
                           z3="0.00512"
                           zFract="0.00070694"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05561"
                           xFract="0.00767826"
                           y3="1.84175"
                           yFract="0.25429671"
                           z3="1.74821"
                           zFract="0.24138132"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74865"
                           xFract="0.24144207"
                           y3="7.22145"
                           yFract="0.99709024"
                           z3="1.76273"
                           zFract="0.24338615"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80546"
                           xFract="0.24928602"
                           y3="1.86834"
                           yFract="0.25796808"
                           z3="0.04291"
                           zFract="0.00592473"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19925"
                           xFract="0.99402501"
                           y3="0.03014"
                           yFract="0.00416153"
                           z3="3.54066"
                           zFract="0.48887101"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05222"
                           xFract="0.00721019"
                           y3="1.7391"
                           yFract="0.24012347"
                           z3="5.35618"
                           zFract="0.73954605"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86461"
                           xFract="0.25745306"
                           y3="7.2399"
                           yFract="0.9996377"
                           z3="5.42796"
                           zFract="0.74945696"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86826"
                           xFract="0.25795703"
                           y3="1.78319"
                           yFract="0.24621113"
                           z3="3.60682"
                           zFract="0.49800594"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01884"
                           xFract="0.0026013"
                           y3="3.62524"
                           yFract="0.50054926"
                           z3="0.00988"
                           zFract="0.00136417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2383"
                           xFract="0.99941678"
                           y3="5.5077"
                           yFract="0.76046693"
                           z3="1.77675"
                           zFract="0.24532193"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84392"
                           xFract="0.25459633"
                           y3="3.66894"
                           yFract="0.50658306"
                           z3="1.87135"
                           zFract="0.25838368"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81554"
                           xFract="0.2506778"
                           y3="5.40979"
                           yFract="0.74694816"
                           z3="0.01856"
                           zFract="0.00256264"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02209"
                           xFract="0.00305004"
                           y3="3.69881"
                           yFract="0.51070732"
                           z3="3.60866"
                           zFract="0.49826"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06396"
                           xFract="0.00883118"
                           y3="5.4416"
                           yFract="0.75134028"
                           z3="5.42711"
                           zFract="0.74933959"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7662"
                           xFract="0.24386526"
                           y3="3.55969"
                           yFract="0.49149854"
                           z3="5.42231"
                           zFract="0.74867684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88047"
                           xFract="0.25964291"
                           y3="5.36233"
                           yFract="0.7403952"
                           z3="3.68354"
                           zFract="0.50859894"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68813"
                           xFract="0.50923269"
                           y3="7.23897"
                           yFract="0.99950929"
                           z3="0.03063"
                           zFract="0.00422919"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50342"
                           xFract="0.48372915"
                           y3="1.7961"
                           yFract="0.24799366"
                           z3="1.76788"
                           zFract="0.24409722"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43531"
                           xFract="0.7504718"
                           y3="7.19537"
                           yFract="0.99348929"
                           z3="1.88849"
                           zFract="0.26075026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49135"
                           xFract="0.75820943"
                           y3="1.88341"
                           yFract="0.26004884"
                           z3="7.22426"
                           zFract="0.99747823"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65876"
                           xFract="0.50517748"
                           y3="7.16979"
                           yFract="0.98995737"
                           z3="3.58088"
                           zFract="0.49442432"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63555"
                           xFract="0.50197279"
                           y3="1.80891"
                           yFract="0.24976238"
                           z3="5.47024"
                           zFract="0.7552947"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48897"
                           xFract="0.75788082"
                           y3="0.00175"
                           yFract="0.00024163"
                           z3="5.34787"
                           zFract="0.73839866"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31825"
                           xFract="0.73430892"
                           y3="1.81772"
                           yFract="0.2509788"
                           z3="3.56791"
                           zFract="0.49263351"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61555"
                           xFract="0.49921132"
                           y3="3.63598"
                           yFract="0.50203216"
                           z3="0.03898"
                           zFract="0.0053821"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55484"
                           xFract="0.49082889"
                           y3="5.40216"
                           yFract="0.74589466"
                           z3="1.79744"
                           zFract="0.24817867"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38316"
                           xFract="0.74327127"
                           y3="3.61615"
                           yFract="0.49929417"
                           z3="1.70319"
                           zFract="0.23516525"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38571"
                           xFract="0.74362336"
                           y3="5.45071"
                           yFract="0.75259813"
                           z3="0.01338"
                           zFract="0.00184742"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62372"
                           xFract="0.50033938"
                           y3="3.61205"
                           yFract="0.49872807"
                           z3="3.77771"
                           zFract="0.52160131"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64805"
                           xFract="0.50369871"
                           y3="5.4744"
                           yFract="0.75586909"
                           z3="5.49237"
                           zFract="0.75835027"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30716"
                           xFract="0.73277769"
                           y3="3.60971"
                           yFract="0.49840498"
                           z3="5.48825"
                           zFract="0.7577814"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4092"
                           xFract="0.7468667"
                           y3="5.41483"
                           yFract="0.74764405"
                           z3="3.65455"
                           zFract="0.50459619"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;;s2s6;s2s4;;s2s4s8s9;s1s3s9s11;s2s6s8s11;s7s13;s6s8s13s14;s3s7s11s13s14s15;s3s12;s4s8s11;s10s17;;s3s7s16s19;s8s15s20;s5s20s22;s5s18s22s23;s4s11s12s18;s3s11s12s16s17s19s21s25;s10s18s24s25s26;s10s17s19s25s26s27;s8s11s15s16s22s24s26;s7s15s16s21s29;s20s22s24s29s30;s10s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.455">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0059"
                           xFract="0.00081463"
                           y3="7.24206"
                           yFract="0.99993593"
                           z3="0.00338"
                           zFract="0.00046669"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05154"
                           xFract="0.0071163"
                           y3="1.83314"
                           yFract="0.25310789"
                           z3="1.74748"
                           zFract="0.24128053"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75379"
                           xFract="0.24215177"
                           y3="7.21618"
                           yFract="0.99636259"
                           z3="1.76213"
                           zFract="0.2433033"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80802"
                           xFract="0.24963949"
                           y3="1.87258"
                           yFract="0.25855351"
                           z3="0.04271"
                           zFract="0.00589712"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1924"
                           xFract="0.99307921"
                           y3="0.03176"
                           yFract="0.00438521"
                           z3="3.53958"
                           zFract="0.48872189"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05392"
                           xFract="0.00744492"
                           y3="1.7359"
                           yFract="0.23968164"
                           z3="5.35423"
                           zFract="0.7392768"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85899"
                           xFract="0.25667709"
                           y3="7.24156"
                           yFract="0.9998669"
                           z3="5.43139"
                           zFract="0.74993055"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86711"
                           xFract="0.25779825"
                           y3="1.77295"
                           yFract="0.24479726"
                           z3="3.60269"
                           zFract="0.4974357"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01927"
                           xFract="0.00266067"
                           y3="3.62339"
                           yFract="0.50029382"
                           z3="0.00807"
                           zFract="0.00111425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23357"
                           xFract="0.99876369"
                           y3="5.51606"
                           yFract="0.76162122"
                           z3="1.77654"
                           zFract="0.24529294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84096"
                           xFract="0.25418763"
                           y3="3.67256"
                           yFract="0.50708289"
                           z3="1.87582"
                           zFract="0.25900087"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81814"
                           xFract="0.25103679"
                           y3="5.40777"
                           yFract="0.74666926"
                           z3="0.01082"
                           zFract="0.00149395"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02249"
                           xFract="0.00310527"
                           y3="3.69636"
                           yFract="0.51036904"
                           z3="3.60602"
                           zFract="0.49789549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07239"
                           xFract="0.00999513"
                           y3="5.44217"
                           yFract="0.75141898"
                           z3="5.42138"
                           zFract="0.74854843"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76768"
                           xFract="0.24406961"
                           y3="3.55997"
                           yFract="0.4915372"
                           z3="5.42703"
                           zFract="0.74932855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88276"
                           xFract="0.2599591"
                           y3="5.36429"
                           yFract="0.74066582"
                           z3="3.68771"
                           zFract="0.5091747"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68845"
                           xFract="0.50927688"
                           y3="7.23941"
                           yFract="0.99957004"
                           z3="0.03564"
                           zFract="0.00492094"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50348"
                           xFract="0.48373744"
                           y3="1.8019"
                           yFract="0.24879448"
                           z3="1.77177"
                           zFract="0.24463433"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43244"
                           xFract="0.75007553"
                           y3="7.19181"
                           yFract="0.99299774"
                           z3="1.89164"
                           zFract="0.26118519"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49769"
                           xFract="0.75908482"
                           y3="1.8870"
                           yFract="0.26054453"
                           z3="7.22297"
                           zFract="0.99730011"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65533"
                           xFract="0.50470388"
                           y3="7.16583"
                           yFract="0.9894106"
                           z3="3.58476"
                           zFract="0.49496004"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64288"
                           xFract="0.50298487"
                           y3="1.80236"
                           yFract="0.24885799"
                           z3="5.46667"
                           zFract="0.75480178"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48988"
                           xFract="0.75800646"
                           y3="7.24106"
                           yFract="0.99979786"
                           z3="5.34008"
                           zFract="0.73732307"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31881"
                           xFract="0.73438624"
                           y3="1.82277"
                           yFract="0.25167607"
                           z3="3.57298"
                           zFract="0.49333354"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62363"
                           xFract="0.50032696"
                           y3="3.64122"
                           yFract="0.50275567"
                           z3="0.04013"
                           zFract="0.00554089"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54979"
                           xFract="0.49013162"
                           y3="5.39513"
                           yFract="0.74492401"
                           z3="1.80628"
                           zFract="0.24939924"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38847"
                           xFract="0.74400444"
                           y3="3.6221"
                           yFract="0.50011571"
                           z3="1.70009"
                           zFract="0.23473723"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38767"
                           xFract="0.74389398"
                           y3="5.44773"
                           yFract="0.75218667"
                           z3="0.00641"
                           zFract="0.00088505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62629"
                           xFract="0.50069423"
                           y3="3.60767"
                           yFract="0.49812331"
                           z3="3.77823"
                           zFract="0.52167311"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65293"
                           xFract="0.50437251"
                           y3="5.47932"
                           yFract="0.75654841"
                           z3="5.4941"
                           zFract="0.75858913"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.29755"
                           xFract="0.7314508"
                           y3="3.61983"
                           yFract="0.49980228"
                           z3="5.48696"
                           zFract="0.75760329"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39112"
                           xFract="0.74437033"
                           y3="5.41412"
                           yFract="0.74754602"
                           z3="3.65711"
                           zFract="0.50494966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;;s2s6;s2s4;;s2s4s8s9;s1s3s9s11;s2s6s8s11;s7s13;s6s8s13s14;s3s7s11s13s14s15;s3s12;s4s8s11;s10s17;;s3s7s16s19;s8s15s20;s21;s5s18s22;s4s11s12s18;s3s11s12s16s17s19s21s25;s10s18s24s25s26;s10s17s19s25s26s27;s8s11s15s16s22s24s26;s7s16s21s23s29;s20s22s24s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.456">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00671"
                           xFract="0.00092647"
                           y3="0.00229"
                           yFract="0.00031619"
                           z3="0.00117"
                           zFract="0.00016155"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04689"
                           xFract="0.00647426"
                           y3="1.82454"
                           yFract="0.25192046"
                           z3="1.74755"
                           zFract="0.24129019"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75963"
                           xFract="0.24295812"
                           y3="7.21092"
                           yFract="0.99563633"
                           z3="1.76191"
                           zFract="0.24327293"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81061"
                           xFract="0.2499971"
                           y3="1.87638"
                           yFract="0.25907819"
                           z3="0.04182"
                           zFract="0.00577423"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1862"
                           xFract="0.99222315"
                           y3="0.03321"
                           yFract="0.00458542"
                           z3="3.53901"
                           zFract="0.48864319"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05518"
                           xFract="0.00761889"
                           y3="1.73326"
                           yFract="0.23931712"
                           z3="5.35251"
                           zFract="0.73903932"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85319"
                           xFract="0.25587627"
                           y3="0.00076"
                           yFract="0.00010494"
                           z3="5.43496"
                           zFract="0.75042347"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86559"
                           xFract="0.25758838"
                           y3="1.76261"
                           yFract="0.24336958"
                           z3="3.59859"
                           zFract="0.4968696"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01961"
                           xFract="0.00270762"
                           y3="3.62191"
                           yFract="0.50008947"
                           z3="0.00596"
                           zFract="0.00082292"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22873"
                           xFract="0.99809542"
                           y3="5.52346"
                           yFract="0.76264297"
                           z3="1.77663"
                           zFract="0.24530537"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83755"
                           xFract="0.2537168"
                           y3="3.67589"
                           yFract="0.50754267"
                           z3="1.88016"
                           zFract="0.25960011"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82071"
                           xFract="0.25139164"
                           y3="5.40586"
                           yFract="0.74640553"
                           z3="0.00267"
                           zFract="0.00036866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02227"
                           xFract="0.00307489"
                           y3="3.69324"
                           yFract="0.50993825"
                           z3="3.60327"
                           zFract="0.49751578"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.08033"
                           xFract="0.01109144"
                           y3="5.44274"
                           yFract="0.75149768"
                           z3="5.41568"
                           zFract="0.74776142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76944"
                           xFract="0.24431262"
                           y3="3.56047"
                           yFract="0.49160624"
                           z3="5.43208"
                           zFract="0.75002582"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88462"
                           xFract="0.26021591"
                           y3="5.36707"
                           yFract="0.74104967"
                           z3="3.69169"
                           zFract="0.50972423"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68849"
                           xFract="0.5092824"
                           y3="7.24019"
                           yFract="0.99967774"
                           z3="0.04059"
                           zFract="0.0056044"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50459"
                           xFract="0.4838907"
                           y3="1.80776"
                           yFract="0.24960359"
                           z3="1.77603"
                           zFract="0.24522252"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42921"
                           xFract="0.74962955"
                           y3="7.18877"
                           yFract="0.992578"
                           z3="1.89385"
                           zFract="0.26149033"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50377"
                           xFract="0.7599243"
                           y3="1.88957"
                           yFract="0.26089938"
                           z3="7.2217"
                           zFract="0.99712476"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65122"
                           xFract="0.5041364"
                           y3="7.16233"
                           yFract="0.98892734"
                           z3="3.58888"
                           zFract="0.49552891"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65003"
                           xFract="0.5039721"
                           y3="1.79519"
                           yFract="0.24786801"
                           z3="5.46325"
                           zFract="0.75432957"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49054"
                           xFract="0.75809759"
                           y3="7.23797"
                           yFract="0.99937121"
                           z3="5.33296"
                           zFract="0.73633998"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32017"
                           xFract="0.73457402"
                           y3="1.82816"
                           yFract="0.25242029"
                           z3="3.57807"
                           zFract="0.49403633"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63125"
                           xFract="0.50137908"
                           y3="3.64629"
                           yFract="0.5034557"
                           z3="0.04088"
                           zFract="0.00564444"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54534"
                           xFract="0.48951719"
                           y3="5.38834"
                           yFract="0.74398649"
                           z3="1.81549"
                           zFract="0.2506709"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39423"
                           xFract="0.74479974"
                           y3="3.62821"
                           yFract="0.50095933"
                           z3="1.69824"
                           zFract="0.23448179"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39033"
                           xFract="0.74426125"
                           y3="5.44484"
                           yFract="0.75178764"
                           z3="7.24179"
                           zFract="0.99989865"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62868"
                           xFract="0.50102423"
                           y3="3.60335"
                           yFract="0.49752683"
                           z3="3.77743"
                           zFract="0.52156265"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65747"
                           xFract="0.50499936"
                           y3="5.48424"
                           yFract="0.75722773"
                           z3="5.49571"
                           zFract="0.75881143"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28951"
                           xFract="0.73034069"
                           y3="3.63022"
                           yFract="0.50123686"
                           z3="5.48542"
                           zFract="0.75739066"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37324"
                           xFract="0.74190158"
                           y3="5.41288"
                           yFract="0.74737481"
                           z3="3.65939"
                           zFract="0.50526446"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s2;;;s6;s2s6s7;s2s4;;s2s4s8s9;s3s9s11;s2s6s8s11;s13;s6s8s13s14;s3s11s13s14s15;s3s12;s4s8s11;s10s17;;s3s16s19;s7s8s15s20;s21;s5s18s22;s4s11s12s18;s3s11s12s16s17s19s21s25;s10s18s24s25s26;s23;s8s11s15s16s22s24s26;s16s21s23s28s29;s20s22s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.457">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00726"
                           xFract="0.00100241"
                           y3="0.00519"
                           yFract="0.0007166"
                           z3="7.2410"
                           zFract="0.99978958"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04168"
                           xFract="0.0057549"
                           y3="1.81596"
                           yFract="0.25073579"
                           z3="1.7484"
                           zFract="0.24140755"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76618"
                           xFract="0.2438625"
                           y3="7.20568"
                           yFract="0.99491282"
                           z3="1.76207"
                           zFract="0.24329502"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81327"
                           xFract="0.25036438"
                           y3="1.87974"
                           yFract="0.25954212"
                           z3="0.04026"
                           zFract="0.00555884"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18069"
                           xFract="0.99146237"
                           y3="0.03446"
                           yFract="0.00475801"
                           z3="3.53893"
                           zFract="0.48863214"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05597"
                           xFract="0.00772797"
                           y3="1.73122"
                           yFract="0.23903545"
                           z3="5.35103"
                           zFract="0.73883497"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84726"
                           xFract="0.25505749"
                           y3="0.00257"
                           yFract="0.00035485"
                           z3="5.4387"
                           zFract="0.75093987"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86369"
                           xFract="0.25732604"
                           y3="1.75218"
                           yFract="0.24192947"
                           z3="3.59455"
                           zFract="0.49631178"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01988"
                           xFract="0.0027449"
                           y3="3.62079"
                           yFract="0.49993483"
                           z3="0.00354"
                           zFract="0.00048878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22381"
                           xFract="0.99741609"
                           y3="5.52989"
                           yFract="0.76353078"
                           z3="1.77702"
                           zFract="0.24535921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83363"
                           xFract="0.25317555"
                           y3="3.6789"
                           yFract="0.50795828"
                           z3="1.88435"
                           zFract="0.26017863"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82324"
                           xFract="0.25174097"
                           y3="5.40407"
                           yFract="0.74615838"
                           z3="7.23669"
                           zFract="0.99919448"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02141"
                           xFract="0.00295615"
                           y3="3.68947"
                           yFract="0.50941771"
                           z3="3.60043"
                           zFract="0.49712365"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.08772"
                           xFract="0.0121118"
                           y3="5.4433"
                           yFract="0.751575"
                           z3="5.41001"
                           zFract="0.74697854"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77151"
                           xFract="0.24459843"
                           y3="3.56114"
                           yFract="0.49169875"
                           z3="5.4374"
                           zFract="0.75076037"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88604"
                           xFract="0.26041198"
                           y3="5.37062"
                           yFract="0.74153983"
                           z3="3.6955"
                           zFract="0.51025029"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68827"
                           xFract="0.50925202"
                           y3="7.24131"
                           yFract="0.99983238"
                           z3="0.04549"
                           zFract="0.00628096"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50679"
                           xFract="0.48419446"
                           y3="1.81367"
                           yFract="0.25041961"
                           z3="1.78063"
                           zFract="0.24585766"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42554"
                           xFract="0.74912282"
                           y3="7.18627"
                           yFract="0.99223282"
                           z3="1.89511"
                           zFract="0.2616643"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50955"
                           xFract="0.76072237"
                           y3="1.89112"
                           yFract="0.26111339"
                           z3="7.22041"
                           zFract="0.99694664"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64642"
                           xFract="0.50347365"
                           y3="7.15937"
                           yFract="0.98851864"
                           z3="3.59324"
                           zFract="0.49613091"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65699"
                           xFract="0.50493309"
                           y3="1.7874"
                           yFract="0.24679242"
                           z3="5.45999"
                           zFract="0.75387945"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49097"
                           xFract="0.75815696"
                           y3="7.2350"
                           yFract="0.99896114"
                           z3="5.32656"
                           zFract="0.73545631"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32235"
                           xFract="0.73487502"
                           y3="1.83388"
                           yFract="0.25321007"
                           z3="3.58315"
                           zFract="0.49473775"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63835"
                           xFract="0.5023594"
                           y3="3.65116"
                           yFract="0.50412812"
                           z3="0.04127"
                           zFract="0.00569829"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54151"
                           xFract="0.48898837"
                           y3="5.3818"
                           yFract="0.74308349"
                           z3="1.82499"
                           zFract="0.2519826"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40048"
                           xFract="0.7456627"
                           y3="3.63448"
                           yFract="0.50182505"
                           z3="1.69768"
                           zFract="0.23440447"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39372"
                           xFract="0.74472932"
                           y3="5.44212"
                           yFract="0.75141208"
                           z3="7.2345"
                           zFract="0.9988921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6308"
                           xFract="0.50131694"
                           y3="3.59905"
                           yFract="0.49693311"
                           z3="3.77529"
                           zFract="0.52126717"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66158"
                           xFract="0.50556684"
                           y3="5.48918"
                           yFract="0.75790981"
                           z3="5.49721"
                           zFract="0.75901854"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28312"
                           xFract="0.7294584"
                           y3="3.64082"
                           yFract="0.50270044"
                           z3="5.48364"
                           zFract="0.75714488"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35567"
                           xFract="0.73947563"
                           y3="5.41107"
                           yFract="0.7471249"
                           z3="3.66136"
                           zFract="0.50553647"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;s1s6;s2s6s7;s2s4;;s2s4s8s9;;s2s6s8s11;s12s13;s6s8s12s13s14;s3s11s13s14s15;s3;s4s8s11;s10s17;;s3s16s19;s7s8s15s20;s21;s5s18s22;s4s11s18;s3s11s16s17s19s21s25;s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28s29;s20s22s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.458">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00755"
                           xFract="0.00104245"
                           y3="0.0082"
                           yFract="0.0011322"
                           z3="7.23783"
                           zFract="0.99935188"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03594"
                           xFract="0.00496236"
                           y3="1.80742"
                           yFract="0.24955665"
                           z3="1.75003"
                           zFract="0.24163261"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77342"
                           xFract="0.24486215"
                           y3="7.20047"
                           yFract="0.99419346"
                           z3="1.76257"
                           zFract="0.24336405"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81602"
                           xFract="0.25074408"
                           y3="1.88266"
                           yFract="0.25994529"
                           z3="0.0381"
                           zFract="0.0052606"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17588"
                           xFract="0.99079824"
                           y3="0.03547"
                           yFract="0.00489746"
                           z3="3.53933"
                           zFract="0.48868737"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0563"
                           xFract="0.00777353"
                           y3="1.72984"
                           yFract="0.23884491"
                           z3="5.34979"
                           zFract="0.73866376"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84123"
                           xFract="0.25422491"
                           y3="0.00448"
                           yFract="0.00061857"
                           z3="5.44262"
                           zFract="0.75148111"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86143"
                           xFract="0.25701399"
                           y3="1.74171"
                           yFract="0.24048384"
                           z3="3.59059"
                           zFract="0.49576501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0201"
                           xFract="0.00277528"
                           y3="3.62007"
                           yFract="0.49983542"
                           z3="0.00083"
                           zFract="0.0001146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21882"
                           xFract="0.99672711"
                           y3="5.53529"
                           yFract="0.76427638"
                           z3="1.77769"
                           zFract="0.24545172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82916"
                           xFract="0.25255836"
                           y3="3.68157"
                           yFract="0.50832693"
                           z3="1.88836"
                           zFract="0.26073231"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82574"
                           xFract="0.25208615"
                           y3="5.40238"
                           yFract="0.74592504"
                           z3="7.22788"
                           zFract="0.99797805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0199"
                           xFract="0.00274766"
                           y3="3.68506"
                           yFract="0.50880881"
                           z3="3.59752"
                           zFract="0.49672186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.09451"
                           xFract="0.01304932"
                           y3="5.44385"
                           yFract="0.75165094"
                           z3="5.40435"
                           zFract="0.74619704"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77394"
                           xFract="0.24493395"
                           y3="3.56196"
                           yFract="0.49181197"
                           z3="5.44292"
                           zFract="0.75152254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88698"
                           xFract="0.26054177"
                           y3="5.37493"
                           yFract="0.74213492"
                           z3="3.69914"
                           zFract="0.51075288"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6878"
                           xFract="0.50918713"
                           y3="0.00026"
                           yFract="0.0000359"
                           z3="0.05035"
                           zFract="0.006952"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5101"
                           xFract="0.48465148"
                           y3="1.81965"
                           yFract="0.25124528"
                           z3="1.78556"
                           zFract="0.24653836"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4214"
                           xFract="0.7485512"
                           y3="7.18433"
                           yFract="0.99196496"
                           z3="1.89542"
                           zFract="0.26170711"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51499"
                           xFract="0.76147349"
                           y3="1.89165"
                           yFract="0.26118657"
                           z3="7.21908"
                           zFract="0.99676301"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64091"
                           xFract="0.50271287"
                           y3="7.15704"
                           yFract="0.98819693"
                           z3="3.59781"
                           zFract="0.4967619"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66374"
                           xFract="0.50586508"
                           y3="1.7790"
                           yFract="0.2456326"
                           z3="5.45693"
                           zFract="0.75345694"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49118"
                           xFract="0.75818596"
                           y3="7.23216"
                           yFract="0.99856901"
                           z3="5.32093"
                           zFract="0.73467896"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32538"
                           xFract="0.73529339"
                           y3="1.83991"
                           yFract="0.25404265"
                           z3="3.5882"
                           zFract="0.49543502"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64488"
                           xFract="0.50326102"
                           y3="3.65579"
                           yFract="0.5047674"
                           z3="0.0413"
                           zFract="0.00570243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53832"
                           xFract="0.48854792"
                           y3="5.37552"
                           yFract="0.74221639"
                           z3="1.83474"
                           zFract="0.25332881"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40723"
                           xFract="0.7465947"
                           y3="3.6409"
                           yFract="0.50271149"
                           z3="1.69842"
                           zFract="0.23450664"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39787"
                           xFract="0.74530233"
                           y3="5.43962"
                           yFract="0.75106689"
                           z3="7.2271"
                           zFract="0.99787036"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63253"
                           xFract="0.50155581"
                           y3="3.59477"
                           yFract="0.49634216"
                           z3="3.77179"
                           zFract="0.52078391"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66516"
                           xFract="0.50606115"
                           y3="5.49415"
                           yFract="0.75859604"
                           z3="5.49862"
                           zFract="0.75921322"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27845"
                           xFract="0.7288136"
                           y3="3.65156"
                           yFract="0.50418335"
                           z3="5.48163"
                           zFract="0.75686736"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33849"
                           xFract="0.73710353"
                           y3="5.40868"
                           yFract="0.7467949"
                           z3="3.66297"
                           zFract="0.50575877"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;s1s6;s2s6s7;s2s4;;s2s4s8s9;;s2s6s8s11;s12s13;s6s8s12s13s14;s3s11s13s14s15;s4;s4s8s11s17;s10;;s3s16s19;s7s8s15s20;s21;s5s18s22;s4s11s18;s3s11s16s19s21s25;s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28s29;s20s22s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.459">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00759"
                           xFract="0.00104798"
                           y3="0.01132"
                           yFract="0.00156299"
                           z3="7.2342"
                           zFract="0.99885068"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02969"
                           xFract="0.0040994"
                           y3="1.79892"
                           yFract="0.24838302"
                           z3="1.75242"
                           zFract="0.24196261"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78133"
                           xFract="0.24595431"
                           y3="7.19529"
                           yFract="0.99347824"
                           z3="1.76339"
                           zFract="0.24347727"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81887"
                           xFract="0.25113759"
                           y3="1.88512"
                           yFract="0.26028495"
                           z3="0.03537"
                           zFract="0.00488366"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1718"
                           xFract="0.9902349"
                           y3="0.03621"
                           yFract="0.00499964"
                           z3="3.54021"
                           zFract="0.48880887"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05615"
                           xFract="0.00775282"
                           y3="1.72915"
                           yFract="0.23874964"
                           z3="5.3488"
                           zFract="0.73852707"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83513"
                           xFract="0.25338266"
                           y3="0.0065"
                           yFract="0.00089748"
                           z3="5.44672"
                           zFract="0.75204721"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85877"
                           xFract="0.25664672"
                           y3="1.73122"
                           yFract="0.23903545"
                           z3="3.58673"
                           zFract="0.49523205"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02028"
                           xFract="0.00280013"
                           y3="3.61975"
                           yFract="0.49979123"
                           z3="7.24036"
                           zFract="0.99970121"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21379"
                           xFract="0.9960326"
                           y3="5.53966"
                           yFract="0.76487976"
                           z3="1.77865"
                           zFract="0.24558427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82411"
                           xFract="0.25186109"
                           y3="3.68385"
                           yFract="0.50864174"
                           z3="1.89215"
                           zFract="0.26125561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82819"
                           xFract="0.25242443"
                           y3="5.40082"
                           yFract="0.74570964"
                           z3="7.21883"
                           zFract="0.99672849"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01774"
                           xFract="0.00244942"
                           y3="3.68004"
                           yFract="0.50811568"
                           z3="3.59456"
                           zFract="0.49631316"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10062"
                           xFract="0.01389295"
                           y3="5.44436"
                           yFract="0.75172136"
                           z3="5.39869"
                           zFract="0.74541555"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77677"
                           xFract="0.2453247"
                           y3="3.56289"
                           yFract="0.49194038"
                           z3="5.44855"
                           zFract="0.75229989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88743"
                           xFract="0.2606039"
                           y3="5.37996"
                           yFract="0.74282943"
                           z3="3.70262"
                           zFract="0.51123338"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68709"
                           xFract="0.5090891"
                           y3="0.00208"
                           yFract="0.00028719"
                           z3="0.05519"
                           zFract="0.00762027"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51453"
                           xFract="0.48526315"
                           y3="1.82572"
                           yFract="0.25208339"
                           z3="1.7908"
                           zFract="0.24726187"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41672"
                           xFract="0.74790501"
                           y3="7.18297"
                           yFract="0.99177718"
                           z3="1.89477"
                           zFract="0.26161736"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52006"
                           xFract="0.76217352"
                           y3="1.89116"
                           yFract="0.26111891"
                           z3="7.21771"
                           zFract="0.99657385"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6347"
                           xFract="0.50185543"
                           y3="7.15541"
                           yFract="0.98797187"
                           z3="3.60258"
                           zFract="0.49742051"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67024"
                           xFract="0.50676256"
                           y3="1.77002"
                           yFract="0.2443927"
                           z3="5.45409"
                           zFract="0.75306482"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4912"
                           xFract="0.75818872"
                           y3="7.22947"
                           yFract="0.99819759"
                           z3="5.31613"
                           zFract="0.73401621"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32931"
                           xFract="0.73583602"
                           y3="1.84623"
                           yFract="0.25491528"
                           z3="3.59318"
                           zFract="0.49612262"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65081"
                           xFract="0.50407979"
                           y3="3.66014"
                           yFract="0.50536802"
                           z3="0.04101"
                           zFract="0.00566239"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53579"
                           xFract="0.48819859"
                           y3="5.3695"
                           yFract="0.74138519"
                           z3="1.84466"
                           zFract="0.2546985"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41452"
                           xFract="0.74760125"
                           y3="3.64747"
                           yFract="0.50361863"
                           z3="1.70048"
                           zFract="0.23479108"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40283"
                           xFract="0.74598717"
                           y3="5.43742"
                           yFract="0.75076313"
                           z3="7.21963"
                           zFract="0.99683895"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63377"
                           xFract="0.50172702"
                           y3="3.59047"
                           yFract="0.49574844"
                           z3="3.76694"
                           zFract="0.52011426"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66814"
                           xFract="0.50647261"
                           y3="5.49919"
                           yFract="0.75929193"
                           z3="5.49995"
                           zFract="0.75939686"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27556"
                           xFract="0.72841457"
                           y3="3.66238"
                           yFract="0.5056773"
                           z3="5.47938"
                           zFract="0.75655669"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32182"
                           xFract="0.73480185"
                           y3="5.40569"
                           yFract="0.74638206"
                           z3="3.66417"
                           zFract="0.50592445"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;s1s6;s2s6s7;s6;;s2s4s8;s9;s2s6s8s11;s9s12s13;s6s8s9s12s13s14;s3s11s13s14s15;s4;s4s8s11s17;s10;;s3s16s19;s7s8s15s20;s21;s5s18s22;s4s11s18;s3s11s16s19s21s25;s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28s29;s20s22s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.460">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00739"
                           xFract="0.00102036"
                           y3="0.01451"
                           yFract="0.00200345"
                           z3="7.23011"
                           zFract="0.99828596"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02296"
                           xFract="0.00317017"
                           y3="1.79049"
                           yFract="0.24721906"
                           z3="1.75556"
                           zFract="0.24239616"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78989"
                           xFract="0.24713622"
                           y3="7.19014"
                           yFract="0.99276716"
                           z3="1.7645"
                           zFract="0.24363054"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82184"
                           xFract="0.25154766"
                           y3="1.8871"
                           yFract="0.26055834"
                           z3="0.03215"
                           zFract="0.00443906"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16844"
                           xFract="0.98977097"
                           y3="0.03665"
                           yFract="0.00506039"
                           z3="3.54156"
                           zFract="0.48899527"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0555"
                           xFract="0.00766307"
                           y3="1.72922"
                           yFract="0.23875931"
                           z3="5.34804"
                           zFract="0.73842213"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8290"
                           xFract="0.25253627"
                           y3="0.00864"
                           yFract="0.00119295"
                           z3="5.45103"
                           zFract="0.75264231"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85571"
                           xFract="0.25622421"
                           y3="1.72075"
                           yFract="0.23758982"
                           z3="3.5830"
                           zFract="0.49471704"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02043"
                           xFract="0.00282084"
                           y3="3.61984"
                           yFract="0.49980366"
                           z3="7.23709"
                           zFract="0.99924971"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20876"
                           xFract="0.99533809"
                           y3="5.54297"
                           yFract="0.76533678"
                           z3="1.77988"
                           zFract="0.2457541"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81843"
                           xFract="0.25107683"
                           y3="3.68572"
                           yFract="0.50889994"
                           z3="1.8957"
                           zFract="0.26174577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8306"
                           xFract="0.25275719"
                           y3="5.39938"
                           yFract="0.74551082"
                           z3="7.20961"
                           zFract="0.99545545"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01493"
                           xFract="0.00206144"
                           y3="3.67442"
                           yFract="0.50733971"
                           z3="3.5916"
                           zFract="0.49590447"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10599"
                           xFract="0.0146344"
                           y3="5.44482"
                           yFract="0.75178487"
                           z3="5.39302"
                           zFract="0.74463267"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78003"
                           xFract="0.24577482"
                           y3="3.56391"
                           yFract="0.49208121"
                           z3="5.45424"
                           zFract="0.75308553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88734"
                           xFract="0.26059147"
                           y3="5.38568"
                           yFract="0.74361921"
                           z3="3.70594"
                           zFract="0.51169178"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68618"
                           xFract="0.50896345"
                           y3="0.00423"
                           yFract="0.00058405"
                           z3="0.0600"
                           zFract="0.0082844"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52011"
                           xFract="0.4860336"
                           y3="1.83189"
                           yFract="0.2529353"
                           z3="1.79634"
                           zFract="0.24802679"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41146"
                           xFract="0.74717875"
                           y3="7.1822"
                           yFract="0.99167086"
                           z3="1.89316"
                           zFract="0.26139506"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5247"
                           xFract="0.76281418"
                           y3="1.88965"
                           yFract="0.26091042"
                           z3="7.21626"
                           zFract="0.99637364"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6278"
                           xFract="0.50090272"
                           y3="7.15457"
                           yFract="0.98785589"
                           z3="3.60752"
                           zFract="0.4981026"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67649"
                           xFract="0.50762552"
                           y3="1.76048"
                           yFract="0.24307548"
                           z3="5.45147"
                           zFract="0.75270306"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49103"
                           xFract="0.75816525"
                           y3="7.22692"
                           yFract="0.9978455"
                           z3="5.31218"
                           zFract="0.73347082"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33416"
                           xFract="0.73650567"
                           y3="1.8528"
                           yFract="0.25582242"
                           z3="3.59809"
                           zFract="0.49680056"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65613"
                           xFract="0.50481434"
                           y3="3.66416"
                           yFract="0.50592307"
                           z3="0.04042"
                           zFract="0.00558093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53396"
                           xFract="0.48794591"
                           y3="5.36377"
                           yFract="0.74059402"
                           z3="1.85469"
                           zFract="0.25608338"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42235"
                           xFract="0.74868237"
                           y3="3.65415"
                           yFract="0.50454096"
                           z3="1.70386"
                           zFract="0.23525776"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40861"
                           xFract="0.74678524"
                           y3="5.43557"
                           yFract="0.7505077"
                           z3="7.21212"
                           zFract="0.99580202"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63442"
                           xFract="0.50181677"
                           y3="3.58612"
                           yFract="0.49514782"
                           z3="3.76074"
                           zFract="0.5192582"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67042"
                           xFract="0.50678741"
                           y3="5.50432"
                           yFract="0.76000024"
                           z3="5.50122"
                           zFract="0.75957222"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.2745"
                           xFract="0.72826821"
                           y3="3.67321"
                           yFract="0.50717264"
                           z3="5.4769"
                           zFract="0.75621427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30575"
                           xFract="0.73258301"
                           y3="5.40211"
                           yFract="0.74588776"
                           z3="3.66493"
                           zFract="0.50602939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;s1s6;s2s6s7;s6;;s2s4s8;s9;s2s6s8s11;s9s12s13;s6s8s9s12s13s14;s3s11s13s14s15;s4;s4s8s11s17;s10;;s3s16s19;s7s8s15s20;s21;s5s18s22;s4s11s18;s3s11s16s19s21s25;s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28s29;s20s22s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.461">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00696"
                           xFract="0.00096099"
                           y3="0.01774"
                           yFract="0.00244942"
                           z3="7.22561"
                           zFract="0.99766463"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01579"
                           xFract="0.00218018"
                           y3="1.78212"
                           yFract="0.24606339"
                           z3="1.75942"
                           zFract="0.24292912"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79907"
                           xFract="0.24840373"
                           y3="7.18501"
                           yFract="0.99205885"
                           z3="1.76586"
                           zFract="0.24381832"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82495"
                           xFract="0.25197707"
                           y3="1.88861"
                           yFract="0.26076683"
                           z3="0.02848"
                           zFract="0.00393233"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16582"
                           xFract="0.98940922"
                           y3="0.03674"
                           yFract="0.00507282"
                           z3="3.54336"
                           zFract="0.48924381"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05434"
                           xFract="0.00750291"
                           y3="1.7301"
                           yFract="0.23888081"
                           z3="5.34754"
                           zFract="0.73835309"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82287"
                           xFract="0.25168988"
                           y3="0.01092"
                           yFract="0.00150776"
                           z3="5.45554"
                           zFract="0.75326502"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85223"
                           xFract="0.25574372"
                           y3="1.71036"
                           yFract="0.23615524"
                           z3="3.57941"
                           zFract="0.49422135"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02056"
                           xFract="0.00283879"
                           y3="3.62034"
                           yFract="0.4998727"
                           z3="7.23355"
                           zFract="0.99876093"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20376"
                           xFract="0.99464772"
                           y3="5.54523"
                           yFract="0.76564883"
                           z3="1.78138"
                           zFract="0.24596121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81211"
                           xFract="0.25020421"
                           y3="3.68714"
                           yFract="0.509096"
                           z3="1.89895"
                           zFract="0.26219451"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83296"
                           xFract="0.25308304"
                           y3="5.39808"
                           yFract="0.74533132"
                           z3="7.20031"
                           zFract="0.99417137"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01148"
                           xFract="0.00158508"
                           y3="3.66821"
                           yFract="0.50648227"
                           z3="3.58865"
                           zFract="0.49549715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11056"
                           xFract="0.0152654"
                           y3="5.44521"
                           yFract="0.75183872"
                           z3="5.38732"
                           zFract="0.74384565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78378"
                           xFract="0.24629259"
                           y3="3.56497"
                           yFract="0.49222757"
                           z3="5.4599"
                           zFract="0.75386702"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8867"
                           xFract="0.26050311"
                           y3="5.39204"
                           yFract="0.74449736"
                           z3="3.7091"
                           zFract="0.51212809"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68505"
                           xFract="0.50880743"
                           y3="0.0067"
                           yFract="0.00092509"
                           z3="0.0648"
                           zFract="0.00894716"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52685"
                           xFract="0.48696421"
                           y3="1.83818"
                           yFract="0.25380378"
                           z3="1.80215"
                           zFract="0.248829"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4056"
                           xFract="0.74636964"
                           y3="7.18203"
                           yFract="0.99164739"
                           z3="1.89063"
                           zFract="0.26104573"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52887"
                           xFract="0.76338995"
                           y3="1.88715"
                           yFract="0.26056524"
                           z3="7.21474"
                           zFract="0.99616377"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62024"
                           xFract="0.49985889"
                           y3="7.15458"
                           yFract="0.98785727"
                           z3="3.61262"
                           zFract="0.49880677"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68247"
                           xFract="0.5084512"
                           y3="1.75044"
                           yFract="0.24168922"
                           z3="5.44909"
                           zFract="0.75237445"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49069"
                           xFract="0.7581183"
                           y3="7.22451"
                           yFract="0.99751275"
                           z3="5.30912"
                           zFract="0.73304831"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33998"
                           xFract="0.73730926"
                           y3="1.85961"
                           yFract="0.2567627"
                           z3="3.60291"
                           zFract="0.49746608"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66081"
                           xFract="0.50546053"
                           y3="3.66783"
                           yFract="0.5064298"
                           z3="0.03955"
                           zFract="0.0054608"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53284"
                           xFract="0.48779127"
                           y3="5.35832"
                           yFract="0.73984152"
                           z3="1.86474"
                           zFract="0.25747101"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43074"
                           xFract="0.7498408"
                           y3="3.66094"
                           yFract="0.50547848"
                           z3="1.70855"
                           zFract="0.23590533"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41525"
                           xFract="0.74770204"
                           y3="5.43415"
                           yFract="0.75031163"
                           z3="7.20462"
                           zFract="0.99476647"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63438"
                           xFract="0.50181125"
                           y3="3.58168"
                           yFract="0.49453478"
                           z3="3.75321"
                           zFract="0.51821851"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67194"
                           xFract="0.50699728"
                           y3="5.50954"
                           yFract="0.76072099"
                           z3="5.50246"
                           zFract="0.75974343"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27532"
                           xFract="0.72838143"
                           y3="3.68395"
                           yFract="0.50865555"
                           z3="5.47418"
                           zFract="0.75583871"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29039"
                           xFract="0.7304622"
                           y3="5.39795"
                           yFract="0.74531337"
                           z3="3.66518"
                           zFract="0.50606391"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;s1s6;s2s6s7;s6;;s2s4s8;s9;s2s6s8s11;s9s12s13;s6s8s9s12s13s14;s3s11s13s14s15;s4;s4s8s11s17;s10;;s3s16s19;s7s8s15s20;s21;s5s18s22;s4s11s18;s3s11s16s19s21s25;s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28s29;s20s22s24s28s29s30;s10s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.462">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0063"
                           xFract="0.00086986"
                           y3="0.02098"
                           yFract="0.00289678"
                           z3="7.22071"
                           zFract="0.99698807"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00821"
                           xFract="0.00113358"
                           y3="1.77384"
                           yFract="0.24492014"
                           z3="1.76398"
                           zFract="0.24355874"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80881"
                           xFract="0.24974857"
                           y3="7.17991"
                           yFract="0.99135467"
                           z3="1.76744"
                           zFract="0.24403647"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8282"
                           xFract="0.25242581"
                           y3="1.88962"
                           yFract="0.26090628"
                           z3="0.02446"
                           zFract="0.00337728"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16394"
                           xFract="0.98914964"
                           y3="0.03643"
                           yFract="0.00503001"
                           z3="3.5456"
                           zFract="0.48955309"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05266"
                           xFract="0.00727095"
                           y3="1.73184"
                           yFract="0.23912106"
                           z3="5.34728"
                           zFract="0.73831719"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81675"
                           xFract="0.25084487"
                           y3="0.01336"
                           yFract="0.00184466"
                           z3="5.46028"
                           zFract="0.75391949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84832"
                           xFract="0.25520385"
                           y3="1.70008"
                           yFract="0.23473585"
                           z3="3.57598"
                           zFract="0.49374776"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02068"
                           xFract="0.00285536"
                           y3="3.62124"
                           yFract="0.49999696"
                           z3="7.22975"
                           zFract="0.99823625"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19883"
                           xFract="0.99396702"
                           y3="5.54643"
                           yFract="0.76581451"
                           z3="1.78314"
                           zFract="0.24620422"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8051"
                           xFract="0.24923632"
                           y3="3.6881"
                           yFract="0.50922855"
                           z3="1.90188"
                           zFract="0.26259906"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83525"
                           xFract="0.25339923"
                           y3="5.39695"
                           yFract="0.7451753"
                           z3="7.19099"
                           zFract="0.99288452"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00739"
                           xFract="0.00102036"
                           y3="3.66143"
                           yFract="0.50554613"
                           z3="3.58575"
                           zFract="0.49509674"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11423"
                           xFract="0.01577213"
                           y3="5.44551"
                           yFract="0.75188015"
                           z3="5.38159"
                           zFract="0.74305449"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78806"
                           xFract="0.24688355"
                           y3="3.56606"
                           yFract="0.49237807"
                           z3="5.46543"
                           zFract="0.75463057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88545"
                           xFract="0.26033051"
                           y3="5.3990"
                           yFract="0.74545835"
                           z3="3.7121"
                           zFract="0.51254231"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68372"
                           xFract="0.50862379"
                           y3="0.00948"
                           yFract="0.00130894"
                           z3="0.06958"
                           zFract="0.00960715"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53476"
                           xFract="0.48805637"
                           y3="1.84461"
                           yFract="0.2546916"
                           z3="1.8082"
                           zFract="0.24966434"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3991"
                           xFract="0.74547216"
                           y3="7.18248"
                           yFract="0.99170952"
                           z3="1.88718"
                           zFract="0.26056938"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53252"
                           xFract="0.76389391"
                           y3="1.88368"
                           yFract="0.26008612"
                           z3="7.21313"
                           zFract="0.99594147"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61206"
                           xFract="0.49872945"
                           y3="7.15552"
                           yFract="0.98798706"
                           z3="3.61786"
                           zFract="0.49953027"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68817"
                           xFract="0.50923822"
                           y3="1.73994"
                           yFract="0.24023945"
                           z3="5.44695"
                           zFract="0.75207897"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4902"
                           xFract="0.75805065"
                           y3="7.22225"
                           yFract="0.9972007"
                           z3="5.30698"
                           zFract="0.73275284"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34679"
                           xFract="0.73824954"
                           y3="1.86662"
                           yFract="0.25773059"
                           z3="3.60763"
                           zFract="0.49811778"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66486"
                           xFract="0.50601972"
                           y3="3.67112"
                           yFract="0.50688406"
                           z3="0.03844"
                           zFract="0.00530754"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53245"
                           xFract="0.48773742"
                           y3="5.35315"
                           yFract="0.73912769"
                           z3="1.87475"
                           zFract="0.25885313"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43968"
                           xFract="0.75107518"
                           y3="3.66782"
                           yFract="0.50642842"
                           z3="1.71453"
                           zFract="0.23673101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42278"
                           xFract="0.74874174"
                           y3="5.4332"
                           yFract="0.75018046"
                           z3="7.19718"
                           zFract="0.9937392"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63357"
                           xFract="0.50169941"
                           y3="3.57712"
                           yFract="0.49390516"
                           z3="3.74439"
                           zFract="0.5170007"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67262"
                           xFract="0.50709117"
                           y3="5.51487"
                           yFract="0.76145692"
                           z3="5.50367"
                           zFract="0.7599105"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.27805"
                           xFract="0.72875837"
                           y3="3.69452"
                           yFract="0.51011498"
                           z3="5.4712"
                           zFract="0.75542725"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.27582"
                           xFract="0.72845047"
                           y3="5.39325"
                           yFract="0.74466443"
                           z3="3.66489"
                           zFract="0.50602387"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;s1s6;s2s6s7;s6;;s2s4s8;s9;s2s6s8s11;s9s12s13;s6s8s9s12s13s14;s3s11s13s14s15;s4;s4s8s11s17;s10;;s3s16s19;s7s8s15s20;s21;s5s18s22;s4s11s18;s3s11s16s19s21s25;s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28s29;s20s22s24s28s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.463">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00545"
                           xFract="0.0007525"
                           y3="0.02419"
                           yFract="0.00334"
                           z3="7.21547"
                           zFract="0.99626456"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00025"
                           xFract="0.00003452"
                           y3="1.76565"
                           yFract="0.24378932"
                           z3="1.76919"
                           zFract="0.2442781"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81907"
                           xFract="0.2511652"
                           y3="7.17483"
                           yFract="0.99065326"
                           z3="1.76919"
                           zFract="0.2442781"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83162"
                           xFract="0.25289802"
                           y3="1.8901"
                           yFract="0.26097256"
                           z3="0.02015"
                           zFract="0.00278218"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16279"
                           xFract="0.98899085"
                           y3="0.03567"
                           yFract="0.00492508"
                           z3="3.54826"
                           zFract="0.48992036"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05046"
                           xFract="0.00696718"
                           y3="1.73451"
                           yFract="0.23948971"
                           z3="5.34728"
                           zFract="0.73831719"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8107"
                           xFract="0.25000953"
                           y3="0.01597"
                           yFract="0.00220503"
                           z3="5.46524"
                           zFract="0.75460433"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84396"
                           xFract="0.25460185"
                           y3="1.6900"
                           yFract="0.23334407"
                           z3="3.57272"
                           zFract="0.49329764"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02079"
                           xFract="0.00287055"
                           y3="3.62254"
                           yFract="0.50017646"
                           z3="7.22573"
                           zFract="0.9976812"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1940"
                           xFract="0.99330013"
                           y3="5.54659"
                           yFract="0.76583661"
                           z3="1.78515"
                           zFract="0.24648175"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7974"
                           xFract="0.24817315"
                           y3="3.68855"
                           yFract="0.50929068"
                           z3="1.90444"
                           zFract="0.26295253"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83748"
                           xFract="0.25370713"
                           y3="5.39599"
                           yFract="0.74504275"
                           z3="7.18177"
                           zFract="0.99161149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00269"
                           xFract="0.00037142"
                           y3="3.65411"
                           yFract="0.50453544"
                           z3="3.58296"
                           zFract="0.49471151"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11695"
                           xFract="0.01614769"
                           y3="5.44569"
                           yFract="0.751905"
                           z3="5.37582"
                           zFract="0.74225781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79291"
                           xFract="0.2475532"
                           y3="3.56715"
                           yFract="0.49252857"
                           z3="5.47075"
                           zFract="0.75536512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88356"
                           xFract="0.26006956"
                           y3="5.40652"
                           yFract="0.74649666"
                           z3="3.71491"
                           zFract="0.5129303"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6822"
                           xFract="0.50841392"
                           y3="0.01254"
                           yFract="0.00173144"
                           z3="0.07432"
                           zFract="0.01026162"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54385"
                           xFract="0.48931146"
                           y3="1.85119"
                           yFract="0.25560012"
                           z3="1.81446"
                           zFract="0.25052868"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39196"
                           xFract="0.74448631"
                           y3="7.18355"
                           yFract="0.99185726"
                           z3="1.88286"
                           zFract="0.2599729"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53559"
                           xFract="0.7643178"
                           y3="1.87928"
                           yFract="0.2594786"
                           z3="7.21143"
                           zFract="0.99570675"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6033"
                           xFract="0.49751993"
                           y3="7.15745"
                           yFract="0.98825354"
                           z3="3.62321"
                           zFract="0.50026897"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69357"
                           xFract="0.50998381"
                           y3="1.72905"
                           yFract="0.23873583"
                           z3="5.44507"
                           zFract="0.75181939"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48957"
                           xFract="0.75796366"
                           y3="7.22012"
                           yFract="0.9969066"
                           z3="5.30579"
                           zFract="0.73258853"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35462"
                           xFract="0.73933065"
                           y3="1.87378"
                           yFract="0.2587192"
                           z3="3.61224"
                           zFract="0.4987543"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6683"
                           xFract="0.5064947"
                           y3="3.67399"
                           yFract="0.50728033"
                           z3="0.0371"
                           zFract="0.00512252"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53278"
                           xFract="0.48778299"
                           y3="5.34825"
                           yFract="0.73845113"
                           z3="1.88461"
                           zFract="0.26021453"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44917"
                           xFract="0.75238549"
                           y3="3.67477"
                           yFract="0.50738803"
                           z3="1.72176"
                           zFract="0.23772928"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43119"
                           xFract="0.74990293"
                           y3="5.4328"
                           yFract="0.75012523"
                           z3="7.18984"
                           zFract="0.99272574"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6319"
                           xFract="0.50146882"
                           y3="3.5724"
                           yFract="0.49325346"
                           z3="3.73434"
                           zFract="0.51561307"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67238"
                           xFract="0.50705804"
                           y3="5.52028"
                           yFract="0.76220389"
                           z3="5.50487"
                           zFract="0.76007618"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.28271"
                           xFract="0.72940179"
                           y3="3.70482"
                           yFract="0.51153714"
                           z3="5.46795"
                           zFract="0.75497851"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26218"
                           xFract="0.72656715"
                           y3="5.38805"
                           yFract="0.74394645"
                           z3="3.66402"
                           zFract="0.50590374"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s1;s1s6;s2s6s7;s6;;s2s4s8;s9;s2s6s11;s9s12s13;s6s8s9s12s13s14;s3s11s13s14s15;s4;s4s8s11s17;s10;;s3s16s19;s7s8s15s20;s21;s5s18s22;s4s11s18;s3s11s16s19s21s25;s10s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28s29;s20s22s24s28s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.464">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00442"
                           xFract="0.00061028"
                           y3="0.02735"
                           yFract="0.00377631"
                           z3="7.20993"
                           zFract="0.99549964"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2345"
                           xFract="0.9988921"
                           y3="1.75757"
                           yFract="0.24267369"
                           z3="1.77501"
                           zFract="0.24508169"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82977"
                           xFract="0.25264259"
                           y3="7.16978"
                           yFract="0.98995599"
                           z3="1.77107"
                           zFract="0.24453768"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83519"
                           xFract="0.25339094"
                           y3="1.89005"
                           yFract="0.26096565"
                           z3="0.01564"
                           zFract="0.00215947"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16235"
                           xFract="0.9889301"
                           y3="0.0344"
                           yFract="0.00474973"
                           z3="3.55132"
                           zFract="0.49034287"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04771"
                           xFract="0.00658748"
                           y3="1.73816"
                           yFract="0.23999368"
                           z3="5.34754"
                           zFract="0.73835309"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80472"
                           xFract="0.24918385"
                           y3="0.01877"
                           yFract="0.00259164"
                           z3="5.47043"
                           zFract="0.75532094"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83914"
                           xFract="0.25393633"
                           y3="1.68017"
                           yFract="0.2319868"
                           z3="3.56966"
                           zFract="0.49287514"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0209"
                           xFract="0.00288573"
                           y3="3.62421"
                           yFract="0.50040704"
                           z3="7.22148"
                           zFract="0.99709438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18932"
                           xFract="0.99265394"
                           y3="5.54574"
                           yFract="0.76571924"
                           z3="1.78742"
                           zFract="0.24679518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78899"
                           xFract="0.24701195"
                           y3="3.68848"
                           yFract="0.50928102"
                           z3="1.90658"
                           zFract="0.26324801"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83963"
                           xFract="0.25400399"
                           y3="5.39524"
                           yFract="0.7449392"
                           z3="7.17273"
                           zFract="0.9903633"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23994"
                           xFract="0.99964322"
                           y3="3.64627"
                           yFract="0.50345294"
                           z3="3.58033"
                           zFract="0.49434838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11863"
                           xFract="0.01637965"
                           y3="5.44572"
                           yFract="0.75190914"
                           z3="5.37001"
                           zFract="0.7414556"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79836"
                           xFract="0.2483057"
                           y3="3.56822"
                           yFract="0.49267631"
                           z3="5.47575"
                           zFract="0.75605549"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8810"
                           xFract="0.25971609"
                           y3="5.41452"
                           yFract="0.74760125"
                           z3="3.71753"
                           zFract="0.51329205"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68049"
                           xFract="0.50817781"
                           y3="0.01588"
                           yFract="0.00219261"
                           z3="0.07903"
                           zFract="0.01091194"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5541"
                           xFract="0.49072671"
                           y3="1.85792"
                           yFract="0.25652935"
                           z3="1.8209"
                           zFract="0.25141788"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38417"
                           xFract="0.74341072"
                           y3="7.18524"
                           yFract="0.9920906"
                           z3="1.87772"
                           zFract="0.25926321"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53805"
                           xFract="0.76465746"
                           y3="1.87398"
                           yFract="0.25874681"
                           z3="7.20966"
                           zFract="0.99546236"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59403"
                           xFract="0.49623998"
                           y3="7.16044"
                           yFract="0.98866638"
                           z3="3.62866"
                           zFract="0.50102147"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69867"
                           xFract="0.51068799"
                           y3="1.71786"
                           yFract="0.23719079"
                           z3="5.44343"
                           zFract="0.75159295"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4888"
                           xFract="0.75785734"
                           y3="7.21812"
                           yFract="0.99663046"
                           z3="5.30556"
                           zFract="0.73255677"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36349"
                           xFract="0.74055536"
                           y3="1.88105"
                           yFract="0.25972299"
                           z3="3.61675"
                           zFract="0.49937701"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67115"
                           xFract="0.50688821"
                           y3="3.67641"
                           yFract="0.50761447"
                           z3="0.03557"
                           zFract="0.00491127"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53384"
                           xFract="0.48792935"
                           y3="5.34363"
                           yFract="0.73781323"
                           z3="1.89423"
                           zFract="0.2615428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45919"
                           xFract="0.75376899"
                           y3="3.68173"
                           yFract="0.50834902"
                           z3="1.73017"
                           zFract="0.23889048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44051"
                           xFract="0.75118978"
                           y3="5.43299"
                           yFract="0.75015147"
                           z3="7.18266"
                           zFract="0.99173437"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6293"
                           xFract="0.50110983"
                           y3="3.56748"
                           yFract="0.49257414"
                           z3="3.72311"
                           zFract="0.5140625"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67119"
                           xFract="0.50689373"
                           y3="5.52578"
                           yFract="0.7629633"
                           z3="5.50608"
                           zFract="0.76024325"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.2893"
                           xFract="0.7303117"
                           y3="3.71474"
                           yFract="0.51290683"
                           z3="5.46441"
                           zFract="0.75448973"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.24955"
                           xFract="0.72482328"
                           y3="5.38244"
                           yFract="0.74317186"
                           z3="3.66253"
                           zFract="0.50569801"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s1s6;s6s7;s6;;s4s8;s9;s2s10;s9s12;s6s8s9s12s14;s3s11s14s15;s4;s4s8s11s17;s10;;s3s16s19;s7s8s15s20;s21;s2s5s13s18s22;s4s11s18;s3s11s16s19s21s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28s29;s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.465">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00322"
                           xFract="0.0004446"
                           y3="0.0304"
                           yFract="0.00419743"
                           z3="7.20417"
                           zFract="0.99470433"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22594"
                           xFract="0.99771019"
                           y3="1.74962"
                           yFract="0.241576"
                           z3="1.78139"
                           zFract="0.2459626"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84083"
                           xFract="0.25416968"
                           y3="7.16478"
                           yFract="0.98926562"
                           z3="1.77304"
                           zFract="0.24480968"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83893"
                           xFract="0.25390734"
                           y3="1.88944"
                           yFract="0.26088143"
                           z3="0.01104"
                           zFract="0.00152433"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16261"
                           xFract="0.988966"
                           y3="0.03259"
                           yFract="0.00449981"
                           z3="3.55476"
                           zFract="0.49081784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04442"
                           xFract="0.00613322"
                           y3="1.74284"
                           yFract="0.24063987"
                           z3="5.34808"
                           zFract="0.73842765"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79885"
                           xFract="0.24837336"
                           y3="0.02179"
                           yFract="0.00300862"
                           z3="5.47583"
                           zFract="0.75606653"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83386"
                           xFract="0.25320731"
                           y3="1.67069"
                           yFract="0.23067787"
                           z3="3.56679"
                           zFract="0.49247887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0210"
                           xFract="0.00289954"
                           y3="3.62624"
                           yFract="0.50068733"
                           z3="7.21705"
                           zFract="0.99648272"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18483"
                           xFract="0.99203399"
                           y3="5.54392"
                           yFract="0.76546795"
                           z3="1.78992"
                           zFract="0.24714036"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77989"
                           xFract="0.24575549"
                           y3="3.68786"
                           yFract="0.50919541"
                           z3="1.90825"
                           zFract="0.26347859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84166"
                           xFract="0.25428428"
                           y3="5.39472"
                           yFract="0.7448674"
                           z3="7.1640"
                           zFract="0.98915792"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23414"
                           xFract="0.99884239"
                           y3="3.63798"
                           yFract="0.50230831"
                           z3="3.57792"
                           zFract="0.49401562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11919"
                           xFract="0.01645697"
                           y3="5.44558"
                           yFract="0.75188981"
                           z3="5.36417"
                           zFract="0.74064925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80446"
                           xFract="0.24914795"
                           y3="3.56926"
                           yFract="0.49281991"
                           z3="5.48033"
                           zFract="0.75668786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87773"
                           xFract="0.25926459"
                           y3="5.42295"
                           yFract="0.74876521"
                           z3="3.71993"
                           zFract="0.51362343"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67859"
                           xFract="0.50791547"
                           y3="0.01945"
                           yFract="0.00268553"
                           z3="0.08367"
                           zFract="0.0115526"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5655"
                           xFract="0.49230075"
                           y3="1.86481"
                           yFract="0.25748068"
                           z3="1.82744"
                           zFract="0.25232088"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37575"
                           xFract="0.74224814"
                           y3="7.18754"
                           yFract="0.99240817"
                           z3="1.8718"
                           zFract="0.25844581"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53983"
                           xFract="0.76490323"
                           y3="1.86784"
                           yFract="0.25789904"
                           z3="7.20781"
                           zFract="0.99520692"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58437"
                           xFract="0.4949062"
                           y3="7.16452"
                           yFract="0.98922972"
                           z3="3.63417"
                           zFract="0.50178225"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70343"
                           xFract="0.51134522"
                           y3="1.70648"
                           yFract="0.23561952"
                           z3="5.44204"
                           zFract="0.75140103"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48793"
                           xFract="0.75773722"
                           y3="7.21623"
                           yFract="0.9963695"
                           z3="5.3063"
                           zFract="0.73265895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37339"
                           xFract="0.74192229"
                           y3="1.88838"
                           yFract="0.26073507"
                           z3="3.62116"
                           zFract="0.49998592"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67345"
                           xFract="0.50720578"
                           y3="3.67836"
                           yFract="0.50788372"
                           z3="0.03389"
                           zFract="0.00467931"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5356"
                           xFract="0.48817236"
                           y3="5.33928"
                           yFract="0.73721261"
                           z3="1.90348"
                           zFract="0.26281998"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46968"
                           xFract="0.75521738"
                           y3="3.68867"
                           yFract="0.50930725"
                           z3="1.73968"
                           zFract="0.24020355"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4507"
                           xFract="0.75259675"
                           y3="5.43381"
                           yFract="0.75026469"
                           z3="7.1757"
                           zFract="0.99077338"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62571"
                           xFract="0.50061415"
                           y3="3.56233"
                           yFract="0.49186306"
                           z3="3.71081"
                           zFract="0.5123642"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6690"
                           xFract="0.50659135"
                           y3="5.53133"
                           yFract="0.76372961"
                           z3="5.50732"
                           zFract="0.76041446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.2978"
                           xFract="0.73148532"
                           y3="3.72416"
                           yFract="0.51420748"
                           z3="5.46056"
                           zFract="0.75395815"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.23808"
                           xFract="0.72323958"
                           y3="5.37651"
                           yFract="0.74235308"
                           z3="3.66043"
                           zFract="0.50540806"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s1s6;s6s7;s6;;s4s8;s9;s2s10;s9s12;s6s9s12s14;s3s11s14s15;s4;s4s8s11s17;s10;;s3s16s19;s7s8s15s20;s21;s2s5s13s18s22;s4s11s18;s3s11s16s19s21s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28s29;s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.466">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0019"
                           xFract="0.00026234"
                           y3="0.03332"
                           yFract="0.00460061"
                           z3="7.19826"
                           zFract="0.99388832"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21717"
                           xFract="0.99649929"
                           y3="1.7418"
                           yFract="0.24049627"
                           z3="1.78827"
                           zFract="0.24691254"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85216"
                           xFract="0.25573405"
                           y3="7.15984"
                           yFract="0.98858354"
                           z3="1.77504"
                           zFract="0.24508583"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84281"
                           xFract="0.25444306"
                           y3="1.88826"
                           yFract="0.2607185"
                           z3="0.00642"
                           zFract="0.00088643"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16354"
                           xFract="0.98909441"
                           y3="0.03017"
                           yFract="0.00416567"
                           z3="3.55856"
                           zFract="0.49134252"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04059"
                           xFract="0.0056044"
                           y3="1.7486"
                           yFract="0.24143517"
                           z3="5.34889"
                           zFract="0.73853949"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79313"
                           xFract="0.24758358"
                           y3="0.02503"
                           yFract="0.00345598"
                           z3="5.48144"
                           zFract="0.75684112"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82811"
                           xFract="0.25241339"
                           y3="1.66165"
                           yFract="0.22942969"
                           z3="3.56415"
                           zFract="0.49211435"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02111"
                           xFract="0.00291473"
                           y3="3.62858"
                           yFract="0.50101042"
                           z3="7.21246"
                           zFract="0.99584896"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1806"
                           xFract="0.99144994"
                           y3="5.54119"
                           yFract="0.76509101"
                           z3="1.79266"
                           zFract="0.24751868"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77009"
                           xFract="0.24440237"
                           y3="3.68668"
                           yFract="0.50903249"
                           z3="1.9094"
                           zFract="0.26363737"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84357"
                           xFract="0.254548"
                           y3="5.39445"
                           yFract="0.74483012"
                           z3="7.15569"
                           zFract="0.98801053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22788"
                           xFract="0.99797805"
                           y3="3.62926"
                           yFract="0.50110431"
                           z3="3.5758"
                           zFract="0.49372291"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11858"
                           xFract="0.01637275"
                           y3="5.44523"
                           yFract="0.75184149"
                           z3="5.35831"
                           zFract="0.73984014"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81121"
                           xFract="0.25007994"
                           y3="3.57023"
                           yFract="0.49295384"
                           z3="5.48437"
                           zFract="0.75724568"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87373"
                           xFract="0.25871229"
                           y3="5.43172"
                           yFract="0.74997611"
                           z3="3.72206"
                           zFract="0.51391752"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6765"
                           xFract="0.5076269"
                           y3="0.02324"
                           yFract="0.00320883"
                           z3="0.0882"
                           zFract="0.01217807"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57803"
                           xFract="0.49403081"
                           y3="1.87184"
                           yFract="0.25845134"
                           z3="1.83405"
                           zFract="0.25323354"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36675"
                           xFract="0.74100548"
                           y3="7.19044"
                           yFract="0.99280858"
                           z3="1.86518"
                           zFract="0.25753177"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54089"
                           xFract="0.76504959"
                           y3="1.86094"
                           yFract="0.25694634"
                           z3="7.2059"
                           zFract="0.9949432"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57441"
                           xFract="0.49353098"
                           y3="7.16971"
                           yFract="0.98994632"
                           z3="3.63971"
                           zFract="0.50254718"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70784"
                           xFract="0.51195412"
                           y3="1.69503"
                           yFract="0.23403858"
                           z3="5.4409"
                           zFract="0.75124363"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48695"
                           xFract="0.75760191"
                           y3="7.21446"
                           yFract="0.99612511"
                           z3="5.30799"
                           zFract="0.73289229"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38429"
                           xFract="0.74342729"
                           y3="1.89568"
                           yFract="0.26174301"
                           z3="3.62546"
                           zFract="0.50057963"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67526"
                           xFract="0.50745569"
                           y3="3.67984"
                           yFract="0.50808806"
                           z3="0.03207"
                           zFract="0.00442801"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53803"
                           xFract="0.48850787"
                           y3="5.33521"
                           yFract="0.73665065"
                           z3="1.91223"
                           zFract="0.26402812"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4806"
                           xFract="0.75672514"
                           y3="3.69553"
                           yFract="0.51025444"
                           z3="1.75018"
                           zFract="0.24165332"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46172"
                           xFract="0.75411832"
                           y3="5.43531"
                           yFract="0.7504718"
                           z3="7.16902"
                           zFract="0.98985105"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6211"
                           xFract="0.49997763"
                           y3="3.55692"
                           yFract="0.49111608"
                           z3="3.69757"
                           zFract="0.51053611"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66581"
                           xFract="0.50615089"
                           y3="5.53689"
                           yFract="0.76449729"
                           z3="5.50858"
                           zFract="0.76058844"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.30816"
                           xFract="0.73291576"
                           y3="3.73297"
                           yFract="0.5154239"
                           z3="5.4564"
                           zFract="0.75338377"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.22786"
                           xFract="0.72182847"
                           y3="5.37036"
                           yFract="0.74150393"
                           z3="3.6577"
                           zFract="0.50503112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s1s6;s6s7;s6;;s4s8;s9;s2s10;s9s12;s6s9s12s14;s3s11s14s15;s4;s4s8s11s17;s10;;s3s16s19;s7s8s15s20;s21;s2s5s13s18s22;s4s11s18;s3s11s16s19s21s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28s29;s13s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.467">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00048"
                           xFract="0.00006628"
                           y3="0.03606"
                           yFract="0.00497893"
                           z3="7.1923"
                           zFract="0.9930654"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20824"
                           xFract="0.99526629"
                           y3="1.73415"
                           yFract="0.23944001"
                           z3="1.79555"
                           zFract="0.24791771"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86365"
                           xFract="0.25732051"
                           y3="7.15499"
                           yFract="0.98791388"
                           z3="1.77703"
                           zFract="0.2453606"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84684"
                           xFract="0.2549995"
                           y3="1.8865"
                           yFract="0.26047549"
                           z3="0.00191"
                           zFract="0.00026372"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16509"
                           xFract="0.98930842"
                           y3="0.02708"
                           yFract="0.00373903"
                           z3="3.56267"
                           zFract="0.49191"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03623"
                           xFract="0.0050024"
                           y3="1.75547"
                           yFract="0.24238373"
                           z3="5.34999"
                           zFract="0.73869137"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78756"
                           xFract="0.24681451"
                           y3="0.0285"
                           yFract="0.00393509"
                           z3="5.48723"
                           zFract="0.75764057"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82188"
                           xFract="0.25155319"
                           y3="1.65317"
                           yFract="0.22825882"
                           z3="3.56173"
                           zFract="0.49178021"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02123"
                           xFract="0.0029313"
                           y3="3.6312"
                           yFract="0.50137217"
                           z3="7.20775"
                           zFract="0.99519864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17669"
                           xFract="0.99091007"
                           y3="5.53761"
                           yFract="0.76459671"
                           z3="1.79564"
                           zFract="0.24793014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75964"
                           xFract="0.2429595"
                           y3="3.68492"
                           yFract="0.50878948"
                           z3="1.90998"
                           zFract="0.26371746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84531"
                           xFract="0.25478825"
                           y3="5.39444"
                           yFract="0.74482874"
                           z3="7.14794"
                           zFract="0.98694046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22127"
                           xFract="0.99706539"
                           y3="3.62021"
                           yFract="0.49985475"
                           z3="3.57404"
                           zFract="0.4934799"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11672"
                           xFract="0.01611593"
                           y3="5.44464"
                           yFract="0.75176002"
                           z3="5.35245"
                           zFract="0.73903103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81864"
                           xFract="0.25110583"
                           y3="3.57112"
                           yFract="0.49307672"
                           z3="5.48777"
                           zFract="0.75771513"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86898"
                           xFract="0.25805645"
                           y3="5.44073"
                           yFract="0.75122015"
                           z3="3.72388"
                           zFract="0.51416882"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67422"
                           xFract="0.50731209"
                           y3="0.02719"
                           yFract="0.00375422"
                           z3="0.09258"
                           zFract="0.01278284"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59163"
                           xFract="0.49590861"
                           y3="1.87899"
                           yFract="0.25943856"
                           z3="1.84064"
                           zFract="0.25414345"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35722"
                           xFract="0.73968964"
                           y3="7.19392"
                           yFract="0.99328908"
                           z3="1.85796"
                           zFract="0.25653488"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54117"
                           xFract="0.76508825"
                           y3="1.85335"
                           yFract="0.25589836"
                           z3="7.20396"
                           zFract="0.99467534"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56431"
                           xFract="0.49213644"
                           y3="7.17599"
                           yFract="0.99081342"
                           z3="3.64523"
                           zFract="0.50330934"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71187"
                           xFract="0.51251056"
                           y3="1.68367"
                           yFract="0.23247006"
                           z3="5.4400"
                           zFract="0.75111936"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4859"
                           xFract="0.75745693"
                           y3="7.21279"
                           yFract="0.99589453"
                           z3="5.31062"
                           zFract="0.73325542"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39614"
                           xFract="0.74506346"
                           y3="1.90289"
                           yFract="0.26273851"
                           z3="3.62967"
                           zFract="0.50116092"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67662"
                           xFract="0.50764347"
                           y3="3.68081"
                           yFract="0.508222"
                           z3="0.03015"
                           zFract="0.00416291"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54109"
                           xFract="0.48893038"
                           y3="5.33141"
                           yFract="0.73612597"
                           z3="1.92032"
                           zFract="0.26514513"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49187"
                           xFract="0.75828123"
                           y3="3.70223"
                           yFract="0.51117953"
                           z3="1.76153"
                           zFract="0.24322046"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47352"
                           xFract="0.75574758"
                           y3="5.43751"
                           yFract="0.75077556"
                           z3="7.16269"
                           zFract="0.98897705"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61542"
                           xFract="0.49919338"
                           y3="3.55122"
                           yFract="0.49032906"
                           z3="3.68355"
                           zFract="0.50860032"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66163"
                           xFract="0.50557375"
                           y3="5.54241"
                           yFract="0.76525946"
                           z3="5.50987"
                           zFract="0.76076655"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32029"
                           xFract="0.73459059"
                           y3="3.74105"
                           yFract="0.51653954"
                           z3="5.45191"
                           zFract="0.75276382"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.21902"
                           xFract="0.7206079"
                           y3="5.36414"
                           yFract="0.74064511"
                           z3="3.65437"
                           zFract="0.50457133"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s1s6;s6s7;s6;;s4s8;s9;s2s10;s9s12;s6s9s12s14;s3s11s14s15;s4;s4s8s11s17;s10;;s3s16s19;s7s8s15s20;s21;s2s5s13s18s22;s4s11s18;s3s11s16s19s21s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s16s21s23s28;s13s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.468">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24153"
                           xFract="0.99986276"
                           y3="0.03856"
                           yFract="0.00532411"
                           z3="7.1864"
                           zFract="0.99225077"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19923"
                           xFract="0.99402225"
                           y3="1.72668"
                           yFract="0.2384086"
                           z3="1.80315"
                           zFract="0.24896707"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87517"
                           xFract="0.25891112"
                           y3="7.15025"
                           yFract="0.98725941"
                           z3="1.77894"
                           zFract="0.24562432"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85099"
                           xFract="0.2555725"
                           y3="1.88418"
                           yFract="0.26015516"
                           z3="7.24013"
                           zFract="0.99966945"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16723"
                           xFract="0.9896039"
                           y3="0.02331"
                           yFract="0.00321849"
                           z3="3.56708"
                           zFract="0.49251891"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03138"
                           xFract="0.00433274"
                           y3="1.76345"
                           yFract="0.24348556"
                           z3="5.3514"
                           zFract="0.73888606"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78219"
                           xFract="0.24607305"
                           y3="0.0322"
                           yFract="0.00444596"
                           z3="5.49315"
                           zFract="0.75845796"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81519"
                           xFract="0.25062948"
                           y3="1.64537"
                           yFract="0.22718185"
                           z3="3.55955"
                           zFract="0.49147921"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02134"
                           xFract="0.00294649"
                           y3="3.63405"
                           yFract="0.50176568"
                           z3="7.20296"
                           zFract="0.99453726"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17316"
                           xFract="0.99042268"
                           y3="5.53329"
                           yFract="0.76400023"
                           z3="1.79884"
                           zFract="0.24837198"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74858"
                           xFract="0.24143241"
                           y3="3.68258"
                           yFract="0.50846639"
                           z3="1.90994"
                           zFract="0.26371193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84683"
                           xFract="0.25499812"
                           y3="5.39474"
                           yFract="0.74487016"
                           z3="7.14088"
                           zFract="0.98596567"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21441"
                           xFract="0.9961182"
                           y3="3.61091"
                           yFract="0.49857066"
                           z3="3.57273"
                           zFract="0.49329902"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.11359"
                           xFract="0.01568376"
                           y3="5.4438"
                           yFract="0.75164404"
                           z3="5.34662"
                           zFract="0.73822607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82672"
                           xFract="0.25222146"
                           y3="3.57191"
                           yFract="0.4931858"
                           z3="5.49041"
                           zFract="0.75807964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8635"
                           xFract="0.2572998"
                           y3="5.44988"
                           yFract="0.75248353"
                           z3="3.72536"
                           zFract="0.51437317"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67176"
                           xFract="0.50697243"
                           y3="0.03128"
                           yFract="0.00431894"
                           z3="0.09674"
                           zFract="0.01335722"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60623"
                           xFract="0.49792448"
                           y3="1.88622"
                           yFract="0.26043683"
                           z3="1.84714"
                           zFract="0.25504092"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34725"
                           xFract="0.73831305"
                           y3="7.19792"
                           yFract="0.99384137"
                           z3="1.85024"
                           zFract="0.25546895"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54065"
                           xFract="0.76501645"
                           y3="1.84518"
                           yFract="0.2547703"
                           z3="7.20202"
                           zFract="0.99440747"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55422"
                           xFract="0.49074328"
                           y3="7.18336"
                           yFract="0.99183102"
                           z3="3.65068"
                           zFract="0.50406184"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71549"
                           xFract="0.51301038"
                           y3="1.67255"
                           yFract="0.23093469"
                           z3="5.43933"
                           zFract="0.75102685"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48478"
                           xFract="0.75730229"
                           y3="7.2112"
                           yFract="0.99567499"
                           z3="5.31416"
                           zFract="0.7337442"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40883"
                           xFract="0.74681561"
                           y3="1.90989"
                           yFract="0.26370503"
                           z3="3.6338"
                           zFract="0.50173116"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67762"
                           xFract="0.50778154"
                           y3="3.68128"
                           yFract="0.50828689"
                           z3="0.02815"
                           zFract="0.00388677"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54472"
                           xFract="0.48943158"
                           y3="5.32789"
                           yFract="0.73563995"
                           z3="1.92761"
                           zFract="0.26615169"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50338"
                           xFract="0.75987045"
                           y3="3.70871"
                           yFract="0.51207424"
                           z3="1.77356"
                           zFract="0.24488148"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48601"
                           xFract="0.75747212"
                           y3="5.44041"
                           yFract="0.75117597"
                           z3="7.15677"
                           zFract="0.98815965"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60869"
                           xFract="0.49826414"
                           y3="3.54525"
                           yFract="0.48950476"
                           z3="3.66892"
                           zFract="0.5065803"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6565"
                           xFract="0.50486543"
                           y3="5.54783"
                           yFract="0.76600782"
                           z3="5.51118"
                           zFract="0.76094743"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3341"
                           xFract="0.73649739"
                           y3="3.7483"
                           yFract="0.51754057"
                           z3="5.44712"
                           zFract="0.75210244"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.21164"
                           xFract="0.71958892"
                           y3="5.35798"
                           yFract="0.73979458"
                           z3="3.65047"
                           zFract="0.50403285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s6s7;s4s6;;s8;s9;s2s10;s9s12;s4s6s9s12s14;s3s11s14s15;;s8s11s17;s10;s1;s3s16s19;s4s7s8s15s20;s21;s2s5s13s18s22;s18;s3s11s16s19s21s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s16s21s23s28;s13s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.469">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24003"
                           xFract="0.99965564"
                           y3="0.0408"
                           yFract="0.0056334"
                           z3="7.18065"
                           zFract="0.99145685"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19022"
                           xFract="0.99277821"
                           y3="1.71943"
                           yFract="0.23740757"
                           z3="1.81093"
                           zFract="0.25004128"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88656"
                           xFract="0.26048378"
                           y3="7.14566"
                           yFract="0.98662566"
                           z3="1.78074"
                           zFract="0.24587285"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85522"
                           xFract="0.25615656"
                           y3="1.88129"
                           yFract="0.25975613"
                           z3="7.23614"
                           zFract="0.99911854"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16988"
                           xFract="0.9899698"
                           y3="0.01881"
                           yFract="0.00259716"
                           z3="3.57174"
                           zFract="0.49316233"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02607"
                           xFract="0.00359957"
                           y3="1.77252"
                           yFract="0.24473788"
                           z3="5.35312"
                           zFract="0.73912354"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77704"
                           xFract="0.24536198"
                           y3="0.03612"
                           yFract="0.00498721"
                           z3="5.49916"
                           zFract="0.75928778"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80805"
                           xFract="0.24964363"
                           y3="1.63838"
                           yFract="0.22621672"
                           z3="3.55762"
                           zFract="0.49121273"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02147"
                           xFract="0.00296444"
                           y3="3.63706"
                           yFract="0.50218128"
                           z3="7.19814"
                           zFract="0.99387175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17008"
                           xFract="0.98999741"
                           y3="5.52833"
                           yFract="0.76331539"
                           z3="1.80224"
                           zFract="0.24884143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73697"
                           xFract="0.23982937"
                           y3="3.67968"
                           yFract="0.50806597"
                           z3="1.90923"
                           zFract="0.2636139"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8481"
                           xFract="0.25517347"
                           y3="5.39534"
                           yFract="0.744953"
                           z3="7.13466"
                           zFract="0.98510685"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20748"
                           xFract="0.99516136"
                           y3="3.60147"
                           yFract="0.49726725"
                           z3="3.57196"
                           zFract="0.4931927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10917"
                           xFract="0.01507347"
                           y3="5.44268"
                           yFract="0.7514894"
                           z3="5.34088"
                           zFract="0.73743352"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83544"
                           xFract="0.25342546"
                           y3="3.57259"
                           yFract="0.49327969"
                           z3="5.4922"
                           zFract="0.75832679"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85728"
                           xFract="0.25644099"
                           y3="5.45906"
                           yFract="0.75375104"
                           z3="3.72643"
                           zFract="0.5145209"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66911"
                           xFract="0.50660654"
                           y3="0.03544"
                           yFract="0.00489332"
                           z3="0.10062"
                           zFract="0.01389295"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62173"
                           xFract="0.50006462"
                           y3="1.89347"
                           yFract="0.26143786"
                           z3="1.85344"
                           zFract="0.25591078"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33695"
                           xFract="0.7368909"
                           y3="7.20241"
                           yFract="0.99446132"
                           z3="1.84214"
                           zFract="0.25435056"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53929"
                           xFract="0.76482867"
                           y3="1.83653"
                           yFract="0.25357596"
                           z3="7.2001"
                           zFract="0.99414237"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54433"
                           xFract="0.48937774"
                           y3="7.19175"
                           yFract="0.99298946"
                           z3="3.65602"
                           zFract="0.50479916"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71867"
                           xFract="0.51344945"
                           y3="1.66186"
                           yFract="0.22945868"
                           z3="5.43887"
                           zFract="0.75096334"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48361"
                           xFract="0.75714074"
                           y3="7.20968"
                           yFract="0.99546512"
                           z3="5.31855"
                           zFract="0.73435035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42224"
                           xFract="0.74866718"
                           y3="1.91659"
                           yFract="0.26463012"
                           z3="3.63786"
                           zFract="0.50229174"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67833"
                           xFract="0.50787957"
                           y3="3.68124"
                           yFract="0.50828137"
                           z3="0.02609"
                           zFract="0.00360234"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54884"
                           xFract="0.49000045"
                           y3="5.32465"
                           yFract="0.73519259"
                           z3="1.93395"
                           zFract="0.26702708"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5150"
                           xFract="0.76147487"
                           y3="3.71485"
                           yFract="0.51292201"
                           z3="1.78608"
                           zFract="0.24661016"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49907"
                           xFract="0.75927536"
                           y3="5.44401"
                           yFract="0.75167304"
                           z3="7.15135"
                           zFract="0.98741129"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60093"
                           xFract="0.49719269"
                           y3="3.53901"
                           yFract="0.48864319"
                           z3="3.65391"
                           zFract="0.50450782"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6505"
                           xFract="0.50403699"
                           y3="5.55306"
                           yFract="0.76672994"
                           z3="5.51249"
                           zFract="0.7611283"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34943"
                           xFract="0.73861405"
                           y3="3.7546"
                           yFract="0.51841043"
                           z3="5.44204"
                           zFract="0.75140103"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.20583"
                           xFract="0.71878671"
                           y3="5.35204"
                           yFract="0.73897442"
                           z3="3.6461"
                           zFract="0.50342947"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s6s7;s4s6;;s8;s9;s2s10;s9s12;s4s6s9s12s14;s3s11s14s15;;s8s11s17;s10;s1;s3s16s19;s4s7s8s15s20;s21;s2s5s13s18s22;s18;s3s11s16s19s21s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s13s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.470">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23855"
                           xFract="0.9994513"
                           y3="0.04275"
                           yFract="0.00590264"
                           z3="7.17519"
                           zFract="0.99070296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18131"
                           xFract="0.99154797"
                           y3="1.71241"
                           yFract="0.23643829"
                           z3="1.81879"
                           zFract="0.25112654"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89768"
                           xFract="0.26201915"
                           y3="7.14126"
                           yFract="0.98601813"
                           z3="1.78236"
                           zFract="0.24609653"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85951"
                           xFract="0.25674889"
                           y3="1.87787"
                           yFract="0.25928392"
                           z3="7.23257"
                           zFract="0.99862562"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17297"
                           xFract="0.99039644"
                           y3="0.01358"
                           yFract="0.00187504"
                           z3="3.57661"
                           zFract="0.49383475"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02036"
                           xFract="0.00281117"
                           y3="1.78265"
                           yFract="0.24613657"
                           z3="5.35518"
                           zFract="0.73940797"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77213"
                           xFract="0.24468404"
                           y3="0.04025"
                           yFract="0.00555745"
                           z3="5.5052"
                           zFract="0.76012175"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80049"
                           xFract="0.2485998"
                           y3="1.63235"
                           yFract="0.22538413"
                           z3="3.55593"
                           zFract="0.49097939"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0216"
                           xFract="0.00298239"
                           y3="3.64017"
                           yFract="0.50261069"
                           z3="7.19334"
                           zFract="0.993209"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16753"
                           xFract="0.98964532"
                           y3="5.52287"
                           yFract="0.7625615"
                           z3="1.80582"
                           zFract="0.24933573"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72492"
                           xFract="0.23816559"
                           y3="3.67621"
                           yFract="0.50758686"
                           z3="1.90782"
                           zFract="0.26341922"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84906"
                           xFract="0.25530602"
                           y3="5.39626"
                           yFract="0.74508003"
                           z3="7.1294"
                           zFract="0.98438058"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20063"
                           xFract="0.99421555"
                           y3="3.59204"
                           yFract="0.49596522"
                           z3="3.57179"
                           zFract="0.49316923"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10346"
                           xFract="0.01428508"
                           y3="5.44125"
                           yFract="0.75129195"
                           z3="5.33525"
                           zFract="0.73665617"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84476"
                           xFract="0.25471231"
                           y3="3.57313"
                           yFract="0.49335425"
                           z3="5.49304"
                           zFract="0.75844277"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85037"
                           xFract="0.2554869"
                           y3="5.46814"
                           yFract="0.75500475"
                           z3="3.72704"
                           zFract="0.51460513"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66627"
                           xFract="0.50621441"
                           y3="0.03961"
                           yFract="0.00546909"
                           z3="0.10413"
                           zFract="0.01437758"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63801"
                           xFract="0.50231245"
                           y3="1.90068"
                           yFract="0.26243337"
                           z3="1.85945"
                           zFract="0.25674061"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.32647"
                           xFract="0.73544389"
                           y3="7.20731"
                           yFract="0.99513788"
                           z3="1.8338"
                           zFract="0.25319902"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53708"
                           xFract="0.76452353"
                           y3="1.82754"
                           yFract="0.25233468"
                           z3="7.19823"
                           zFract="0.99388418"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53482"
                           xFract="0.48806466"
                           y3="7.20107"
                           yFract="0.9942763"
                           z3="3.66118"
                           zFract="0.50551161"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72139"
                           xFract="0.51382501"
                           y3="1.65177"
                           yFract="0.22806552"
                           z3="5.43863"
                           zFract="0.7509302"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48242"
                           xFract="0.75697644"
                           y3="7.20823"
                           yFract="0.99526491"
                           z3="5.32373"
                           zFract="0.73506557"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43618"
                           xFract="0.75059192"
                           y3="1.92284"
                           yFract="0.26549308"
                           z3="3.64187"
                           zFract="0.50284542"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67884"
                           xFract="0.50794999"
                           y3="3.68071"
                           yFract="0.50820819"
                           z3="0.0240"
                           zFract="0.00331376"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55337"
                           xFract="0.49062592"
                           y3="5.32169"
                           yFract="0.7347839"
                           z3="1.93919"
                           zFract="0.26775058"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5266"
                           xFract="0.76307652"
                           y3="3.72056"
                           yFract="0.51371041"
                           z3="1.79886"
                           zFract="0.24837474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51254"
                           xFract="0.76113521"
                           y3="5.44827"
                           yFract="0.75226123"
                           z3="7.14649"
                           zFract="0.98674026"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59216"
                           xFract="0.49598179"
                           y3="3.53253"
                           yFract="0.48774847"
                           z3="3.63873"
                           zFract="0.50241187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64371"
                           xFract="0.50309947"
                           y3="5.55802"
                           yFract="0.76741479"
                           z3="5.51377"
                           zFract="0.76130504"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36607"
                           xFract="0.74091159"
                           y3="3.75987"
                           yFract="0.51913808"
                           z3="5.43671"
                           zFract="0.7506651"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.20164"
                           xFract="0.71820818"
                           y3="5.34649"
                           yFract="0.73820812"
                           z3="3.64133"
                           zFract="0.50277086"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s6s7;s4s6;;s8;s9;s2s10;s9s12;s4s6s9s12s14;s3s11s14s15;;s8s11s17;s10;s1;s3s16s19;s4s7s8s15s20;s21;s2s5s13s18s22;s18;s3s11s16s19s21s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s13s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.471">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23715"
                           xFract="0.99925799"
                           y3="0.04438"
                           yFract="0.0061277"
                           z3="7.17012"
                           zFract="0.99000293"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17257"
                           xFract="0.99034121"
                           y3="1.70566"
                           yFract="0.2355063"
                           z3="1.82656"
                           zFract="0.25219937"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90837"
                           xFract="0.26349516"
                           y3="7.13711"
                           yFract="0.98544513"
                           z3="1.78376"
                           zFract="0.24628983"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8638"
                           xFract="0.25734123"
                           y3="1.87396"
                           yFract="0.25874405"
                           z3="7.22953"
                           zFract="0.99820587"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17644"
                           xFract="0.99087556"
                           y3="0.00762"
                           yFract="0.00105212"
                           z3="3.58165"
                           zFract="0.49453064"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01433"
                           xFract="0.00197859"
                           y3="1.79377"
                           yFract="0.24767194"
                           z3="5.35761"
                           zFract="0.73974349"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76748"
                           xFract="0.24404199"
                           y3="0.04458"
                           yFract="0.00615531"
                           z3="5.5112"
                           zFract="0.76095019"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79253"
                           xFract="0.24750073"
                           y3="1.62738"
                           yFract="0.22469791"
                           z3="3.55448"
                           zFract="0.49077918"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02176"
                           xFract="0.00300448"
                           y3="3.6433"
                           yFract="0.50304286"
                           z3="7.18862"
                           zFract="0.99255729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16559"
                           xFract="0.98937746"
                           y3="5.51706"
                           yFract="0.7617593"
                           z3="1.80955"
                           zFract="0.24985074"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71252"
                           xFract="0.23645348"
                           y3="3.67222"
                           yFract="0.50703594"
                           z3="1.90568"
                           zFract="0.26312374"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84965"
                           xFract="0.25538749"
                           y3="5.39749"
                           yFract="0.74524986"
                           z3="7.12522"
                           zFract="0.98380344"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1941"
                           xFract="0.99331393"
                           y3="3.58276"
                           yFract="0.4946839"
                           z3="3.57232"
                           zFract="0.49324241"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.09651"
                           xFract="0.01332546"
                           y3="5.43951"
                           yFract="0.75105171"
                           z3="5.32979"
                           zFract="0.73590229"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85464"
                           xFract="0.25607647"
                           y3="3.57352"
                           yFract="0.4934081"
                           z3="5.49288"
                           zFract="0.75842068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84281"
                           xFract="0.25444306"
                           y3="5.47702"
                           yFract="0.75623084"
                           z3="3.72716"
                           zFract="0.5146217"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66325"
                           xFract="0.50579743"
                           y3="0.04374"
                           yFract="0.00603933"
                           z3="0.10719"
                           zFract="0.01480009"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65493"
                           xFract="0.50464866"
                           y3="1.90775"
                           yFract="0.26340955"
                           z3="1.86503"
                           zFract="0.25751106"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31596"
                           xFract="0.73399274"
                           y3="7.21253"
                           yFract="0.99585863"
                           z3="1.82538"
                           zFract="0.25203644"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5340"
                           xFract="0.76409826"
                           y3="1.81835"
                           yFract="0.25106579"
                           z3="7.19646"
                           zFract="0.99363979"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52589"
                           xFract="0.48683166"
                           y3="7.2112"
                           yFract="0.99567499"
                           z3="3.6661"
                           zFract="0.50619094"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72361"
                           xFract="0.51413154"
                           y3="1.64249"
                           yFract="0.2267842"
                           z3="5.43858"
                           zFract="0.7509233"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48121"
                           xFract="0.75680937"
                           y3="7.20682"
                           yFract="0.99507023"
                           z3="5.3296"
                           zFract="0.73587606"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45045"
                           xFract="0.75256223"
                           y3="1.9285"
                           yFract="0.26627457"
                           z3="3.64584"
                           zFract="0.50339357"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67924"
                           xFract="0.50800522"
                           y3="3.6797"
                           yFract="0.50806873"
                           z3="0.02189"
                           zFract="0.00302243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55819"
                           xFract="0.49129143"
                           y3="5.31902"
                           yFract="0.73441524"
                           z3="1.9432"
                           zFract="0.26830425"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53801"
                           xFract="0.76465194"
                           y3="3.72573"
                           yFract="0.51442425"
                           z3="1.81164"
                           zFract="0.25013932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52626"
                           xFract="0.76302957"
                           y3="5.45315"
                           yFract="0.75293503"
                           z3="7.14227"
                           zFract="0.98615759"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58247"
                           xFract="0.49464386"
                           y3="3.52589"
                           yFract="0.48683166"
                           z3="3.62364"
                           zFract="0.50032834"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63628"
                           xFract="0.50207359"
                           y3="5.56264"
                           yFract="0.76805268"
                           z3="5.51498"
                           zFract="0.76147211"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38382"
                           xFract="0.7433624"
                           y3="3.76404"
                           yFract="0.51971385"
                           z3="5.43119"
                           zFract="0.74990293"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.19911"
                           xFract="0.71785886"
                           y3="5.34149"
                           yFract="0.73751775"
                           z3="3.63629"
                           zFract="0.50207497"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s6s7;s4s6;;s8;s9;s2s10;s9s12;s4s6s9s12s14;s3s11s14s15;;s8s11s17;s10;s1;s3s16s19;s4s7s15s20;s21;s2s5s13s18s22;s18;s3s11s16s19s21s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s13s20s24s28s29s30;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.472">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23586"
                           xFract="0.99907988"
                           y3="0.04568"
                           yFract="0.00630719"
                           z3="7.16555"
                           zFract="0.98937194"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16412"
                           xFract="0.98917449"
                           y3="1.6992"
                           yFract="0.23461434"
                           z3="1.8341"
                           zFract="0.25324044"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91847"
                           xFract="0.2648897"
                           y3="7.13323"
                           yFract="0.9849094"
                           z3="1.78491"
                           zFract="0.24644861"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86805"
                           xFract="0.25792804"
                           y3="1.86962"
                           yFract="0.25814481"
                           z3="7.22712"
                           zFract="0.99787312"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18019"
                           xFract="0.99139333"
                           y3="0.00096"
                           yFract="0.00013255"
                           z3="3.58683"
                           zFract="0.49524586"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00807"
                           xFract="0.00111425"
                           y3="1.80577"
                           yFract="0.24932883"
                           z3="5.36043"
                           zFract="0.74013286"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7631"
                           xFract="0.24343723"
                           y3="0.04907"
                           yFract="0.00677526"
                           z3="5.51708"
                           zFract="0.76176206"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78423"
                           xFract="0.24635472"
                           y3="1.62361"
                           yFract="0.22417737"
                           z3="3.55329"
                           zFract="0.49061487"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02195"
                           xFract="0.00303071"
                           y3="3.64639"
                           yFract="0.50346951"
                           z3="7.18404"
                           zFract="0.99192491"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16431"
                           xFract="0.98920073"
                           y3="5.51105"
                           yFract="0.76092948"
                           z3="1.81341"
                           zFract="0.25038371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69988"
                           xFract="0.23470823"
                           y3="3.66772"
                           yFract="0.50641461"
                           z3="1.90279"
                           zFract="0.26272471"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84982"
                           xFract="0.25541096"
                           y3="5.39903"
                           yFract="0.74546249"
                           z3="7.12223"
                           zFract="0.9833906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1881"
                           xFract="0.99248549"
                           y3="3.57382"
                           yFract="0.49344952"
                           z3="3.5736"
                           zFract="0.49341915"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.08839"
                           xFract="0.01220431"
                           y3="5.43745"
                           yFract="0.75076727"
                           z3="5.32456"
                           zFract="0.73518017"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8650"
                           xFract="0.25750691"
                           y3="3.57377"
                           yFract="0.49344262"
                           z3="5.49165"
                           zFract="0.75825085"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8347"
                           xFract="0.25332329"
                           y3="5.48556"
                           yFract="0.75740999"
                           z3="3.72674"
                           zFract="0.51456371"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66003"
                           xFract="0.50535283"
                           y3="0.04776"
                           yFract="0.00659439"
                           z3="0.10972"
                           zFract="0.01514941"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67232"
                           xFract="0.50704975"
                           y3="1.91458"
                           yFract="0.26435259"
                           z3="1.87008"
                           zFract="0.25820833"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30557"
                           xFract="0.73255815"
                           y3="7.21799"
                           yFract="0.99661251"
                           z3="1.81704"
                           zFract="0.25088491"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53009"
                           xFract="0.76355839"
                           y3="1.8091"
                           yFract="0.24978861"
                           z3="7.1948"
                           zFract="0.99341058"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51772"
                           xFract="0.4857036"
                           y3="7.22201"
                           yFract="0.99716756"
                           z3="3.67073"
                           zFract="0.50683022"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72533"
                           xFract="0.51436902"
                           y3="1.63421"
                           yFract="0.22564095"
                           z3="5.43872"
                           zFract="0.75094263"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47999"
                           xFract="0.75664092"
                           y3="7.20546"
                           yFract="0.99488245"
                           z3="5.33607"
                           zFract="0.73676939"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46479"
                           xFract="0.7545422"
                           y3="1.93344"
                           yFract="0.26695666"
                           z3="3.64977"
                           zFract="0.5039362"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6796"
                           xFract="0.50805493"
                           y3="3.67824"
                           yFract="0.50786715"
                           z3="0.01977"
                           zFract="0.00272971"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5632"
                           xFract="0.49198318"
                           y3="5.31665"
                           yFract="0.73408801"
                           z3="1.94585"
                           zFract="0.26867015"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54905"
                           xFract="0.76617627"
                           y3="3.73025"
                           yFract="0.51504835"
                           z3="1.82417"
                           zFract="0.25186938"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54004"
                           xFract="0.76493223"
                           y3="5.45858"
                           yFract="0.75368477"
                           z3="7.13873"
                           zFract="0.98566881"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57193"
                           xFract="0.49318856"
                           y3="3.51915"
                           yFract="0.48590105"
                           z3="3.6089"
                           zFract="0.49829314"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62834"
                           xFract="0.50097728"
                           y3="5.56681"
                           yFract="0.76862845"
                           z3="5.51607"
                           zFract="0.76162261"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40242"
                           xFract="0.74593056"
                           y3="3.76704"
                           yFract="0.52012807"
                           z3="5.42556"
                           zFract="0.74912558"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.19825"
                           xFract="0.71774011"
                           y3="5.33722"
                           yFract="0.73692818"
                           z3="3.63112"
                           zFract="0.50136113"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
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                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s4s6;s6s7;s4s6;;s8;s9;s2s10;s9s12;s4s6s9s12s14;s3s11s14s15;;s8s11s17;s10;s1;s3s16s19;s4s7s15s20;s21;s2s5s13s18s22;s18;s3s11s16s19s21s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s13s20s24s28s29s30;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.473">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23475"
                           xFract="0.99892662"
                           y3="0.04664"
                           yFract="0.00643974"
                           z3="7.1616"
                           zFract="0.98882655"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15605"
                           xFract="0.98806024"
                           y3="1.69303"
                           yFract="0.23376243"
                           z3="1.84127"
                           zFract="0.25423043"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92782"
                           xFract="0.26618069"
                           y3="7.12969"
                           yFract="0.98442062"
                           z3="1.78578"
                           zFract="0.24656874"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8722"
                           xFract="0.25850104"
                           y3="1.86491"
                           yFract="0.25749449"
                           z3="7.2254"
                           zFract="0.99763563"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18413"
                           xFract="0.99193734"
                           y3="7.23616"
                           yFract="0.9991213"
                           z3="3.59209"
                           zFract="0.49597212"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00168"
                           xFract="0.00023196"
                           y3="1.81854"
                           yFract="0.25109202"
                           z3="5.36367"
                           zFract="0.74058022"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7590"
                           xFract="0.24287113"
                           y3="0.05369"
                           yFract="0.00741316"
                           z3="5.52275"
                           zFract="0.76254494"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77561"
                           xFract="0.24516453"
                           y3="1.62114"
                           yFract="0.22383633"
                           z3="3.55234"
                           zFract="0.4904837"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0222"
                           xFract="0.00306523"
                           y3="3.64935"
                           yFract="0.50387821"
                           z3="7.17966"
                           zFract="0.99132015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16377"
                           xFract="0.98912617"
                           y3="5.5050"
                           yFract="0.76009413"
                           z3="1.81737"
                           zFract="0.25093048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68713"
                           xFract="0.2329478"
                           y3="3.66273"
                           yFract="0.50572563"
                           z3="1.89914"
                           zFract="0.26222074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84953"
                           xFract="0.25537092"
                           y3="5.40085"
                           yFract="0.74571379"
                           z3="7.12051"
                           zFract="0.98315311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18288"
                           xFract="0.99176475"
                           y3="3.56537"
                           yFract="0.4922828"
                           z3="3.57568"
                           zFract="0.49370634"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07921"
                           xFract="0.01093679"
                           y3="5.43508"
                           yFract="0.75044004"
                           z3="5.3196"
                           zFract="0.73449532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87576"
                           xFract="0.25899258"
                           y3="3.57386"
                           yFract="0.49345504"
                           z3="5.48935"
                           zFract="0.75793328"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82611"
                           xFract="0.25213724"
                           y3="5.49366"
                           yFract="0.75852838"
                           z3="3.72575"
                           zFract="0.51442701"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65664"
                           xFract="0.50488476"
                           y3="0.0516"
                           yFract="0.00712459"
                           z3="0.11162"
                           zFract="0.01541175"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69004"
                           xFract="0.50949641"
                           y3="1.92108"
                           yFract="0.26525007"
                           z3="1.87445"
                           zFract="0.25881171"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29547"
                           xFract="0.73116361"
                           y3="7.22358"
                           yFract="0.99738434"
                           z3="1.80895"
                           zFract="0.2497679"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52535"
                           xFract="0.76290393"
                           y3="1.79994"
                           yFract="0.24852386"
                           z3="7.19331"
                           zFract="0.99320486"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51049"
                           xFract="0.48470533"
                           y3="7.23332"
                           yFract="0.99872917"
                           z3="3.67499"
                           zFract="0.50741841"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72652"
                           xFract="0.51453333"
                           y3="1.62709"
                           yFract="0.22465787"
                           z3="5.43902"
                           zFract="0.75098405"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47879"
                           xFract="0.75647523"
                           y3="7.20413"
                           yFract="0.99469881"
                           z3="5.34302"
                           zFract="0.737729"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47891"
                           xFract="0.7564918"
                           y3="1.9375"
                           yFract="0.26751724"
                           z3="3.65371"
                           zFract="0.50448021"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68002"
                           xFract="0.50811292"
                           y3="3.67635"
                           yFract="0.50760619"
                           z3="0.01766"
                           zFract="0.00243838"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56829"
                           xFract="0.49268598"
                           y3="5.31458"
                           yFract="0.73380219"
                           z3="1.94706"
                           zFract="0.26883722"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55955"
                           xFract="0.76762604"
                           y3="3.73399"
                           yFract="0.51556474"
                           z3="1.83617"
                           zFract="0.25352626"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55368"
                           xFract="0.76681555"
                           y3="5.46447"
                           yFract="0.75449802"
                           z3="7.13595"
                           zFract="0.98528496"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56065"
                           xFract="0.49163109"
                           y3="3.51244"
                           yFract="0.48497458"
                           z3="3.59475"
                           zFract="0.4963394"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62005"
                           xFract="0.49983266"
                           y3="5.57047"
                           yFract="0.7691338"
                           z3="5.51699"
                           zFract="0.76174963"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42159"
                           xFract="0.74857743"
                           y3="3.76884"
                           yFract="0.5203766"
                           z3="5.41989"
                           zFract="0.7483427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.19905"
                           xFract="0.71785057"
                           y3="5.3338"
                           yFract="0.73645596"
                           z3="3.62595"
                           zFract="0.50064729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s6s7;s4s6;s5;s8;s9;s2s10;s9s12;s4s6s9s12s14;s3s11s14s15;;s8s11s17;s5s10;s1;s3s16s19;s4s7s15s20;s5s21;s2s13s18s22;s18;s3s11s16s19s21s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s28;s13s20s24s28s29s30;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.474">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23385"
                           xFract="0.99880235"
                           y3="0.04728"
                           yFract="0.00652811"
                           z3="7.15836"
                           zFract="0.98837919"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14843"
                           xFract="0.98700812"
                           y3="1.68716"
                           yFract="0.23295194"
                           z3="1.84793"
                           zFract="0.25515"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.93629"
                           xFract="0.26735017"
                           y3="7.12654"
                           yFract="0.98398569"
                           z3="1.78634"
                           zFract="0.24664606"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8762"
                           xFract="0.25905334"
                           y3="1.85992"
                           yFract="0.2568055"
                           z3="7.22445"
                           zFract="0.99750446"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18817"
                           xFract="0.99249516"
                           y3="7.22826"
                           yFract="0.99803052"
                           z3="3.59741"
                           zFract="0.49670667"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23779"
                           xFract="0.99934636"
                           y3="1.83194"
                           yFract="0.25294221"
                           z3="5.36737"
                           zFract="0.74109109"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75518"
                           xFract="0.24234369"
                           y3="0.05841"
                           yFract="0.00806487"
                           z3="5.52813"
                           zFract="0.76328777"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76673"
                           xFract="0.24393844"
                           y3="1.62004"
                           yFract="0.22368445"
                           z3="3.55162"
                           zFract="0.49038429"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02252"
                           xFract="0.00310941"
                           y3="3.65211"
                           yFract="0.50425929"
                           z3="7.17553"
                           zFract="0.99074991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16401"
                           xFract="0.9891593"
                           y3="5.49907"
                           yFract="0.75927536"
                           z3="1.82139"
                           zFract="0.25148553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67439"
                           xFract="0.23118874"
                           y3="3.6573"
                           yFract="0.50497589"
                           z3="1.89472"
                           zFract="0.26161046"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84873"
                           xFract="0.25526046"
                           y3="5.40292"
                           yFract="0.7459996"
                           z3="7.1201"
                           zFract="0.9830965"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17868"
                           xFract="0.99118484"
                           y3="3.55761"
                           yFract="0.49121135"
                           z3="3.57859"
                           zFract="0.49410813"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0691"
                           xFract="0.00954087"
                           y3="5.43242"
                           yFract="0.75007276"
                           z3="5.31498"
                           zFract="0.73385742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88684"
                           xFract="0.26052244"
                           y3="3.5738"
                           yFract="0.49344676"
                           z3="5.48597"
                           zFract="0.7574666"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81716"
                           xFract="0.25090148"
                           y3="5.50122"
                           yFract="0.75957222"
                           z3="3.72416"
                           zFract="0.51420748"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65305"
                           xFract="0.50438908"
                           y3="0.05518"
                           yFract="0.00761889"
                           z3="0.11282"
                           zFract="0.01557744"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70792"
                           xFract="0.51196517"
                           y3="1.92716"
                           yFract="0.26608956"
                           z3="1.87802"
                           zFract="0.25930463"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.28583"
                           xFract="0.72983258"
                           y3="7.22919"
                           yFract="0.99815893"
                           z3="1.80125"
                           zFract="0.24870473"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51985"
                           xFract="0.76214452"
                           y3="1.79102"
                           yFract="0.24729224"
                           z3="7.19201"
                           zFract="0.99302536"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50434"
                           xFract="0.48385618"
                           y3="0.00245"
                           yFract="0.00033828"
                           z3="3.67884"
                           zFract="0.50794999"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72717"
                           xFract="0.51462308"
                           y3="1.62132"
                           yFract="0.22386118"
                           z3="5.43949"
                           zFract="0.75104894"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4776"
                           xFract="0.75631092"
                           y3="7.20284"
                           yFract="0.99452069"
                           z3="5.35032"
                           zFract="0.73873694"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49255"
                           xFract="0.75837512"
                           y3="1.94053"
                           yFract="0.2679356"
                           z3="3.65765"
                           zFract="0.50502422"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68057"
                           xFract="0.50818886"
                           y3="3.67408"
                           yFract="0.50729276"
                           z3="0.01556"
                           zFract="0.00214842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57334"
                           xFract="0.49338325"
                           y3="5.3128"
                           yFract="0.73355642"
                           z3="1.94676"
                           zFract="0.2687958"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56934"
                           xFract="0.76897778"
                           y3="3.73688"
                           yFract="0.51596377"
                           z3="1.84739"
                           zFract="0.25507544"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.56698"
                           xFract="0.76865192"
                           y3="5.47074"
                           yFract="0.75536374"
                           z3="7.13396"
                           zFract="0.9850102"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54874"
                           xFract="0.48998664"
                           y3="3.50586"
                           yFract="0.48406605"
                           z3="3.58144"
                           zFract="0.49450164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61159"
                           xFract="0.49866455"
                           y3="5.57354"
                           yFract="0.76955768"
                           z3="5.51768"
                           zFract="0.7618449"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44104"
                           xFract="0.75126296"
                           y3="3.76943"
                           yFract="0.52045806"
                           z3="5.41427"
                           zFract="0.74756673"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.20146"
                           xFract="0.71818333"
                           y3="5.33138"
                           yFract="0.73612183"
                           z3="3.62093"
                           zFract="0.49995416"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4;s7;s4;s5;s8;s9;s2s6s10;s9s12;s4s9s12s14;s3s11s14s15;;s8s11s17;s5s10;s1s6;s7s8s18;s4s7s15s20s21;s5;s2s6s13s18s22;s18;s3s11s16s19s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s23s28;s6s13s20s24s28s29s30;s10s13s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.475">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23321"
                           xFract="0.99871398"
                           y3="0.04761"
                           yFract="0.00657368"
                           z3="7.15592"
                           zFract="0.98804229"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14136"
                           xFract="0.98603194"
                           y3="1.68159"
                           yFract="0.23218287"
                           z3="1.85393"
                           zFract="0.25597844"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94376"
                           xFract="0.26838158"
                           y3="7.12381"
                           yFract="0.98360875"
                           z3="1.78659"
                           zFract="0.24668058"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87999"
                           xFract="0.25957663"
                           y3="1.85474"
                           yFract="0.25609028"
                           z3="7.22431"
                           zFract="0.99748513"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1922"
                           xFract="0.99305159"
                           y3="7.21985"
                           yFract="0.99686932"
                           z3="3.60275"
                           zFract="0.49744398"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23147"
                           xFract="0.99847374"
                           y3="1.84579"
                           yFract="0.25485452"
                           z3="5.37158"
                           zFract="0.74167238"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75165"
                           xFract="0.24185629"
                           y3="0.06318"
                           yFract="0.00872348"
                           z3="5.53312"
                           zFract="0.76397676"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75762"
                           xFract="0.24268059"
                           y3="1.62036"
                           yFract="0.22372863"
                           z3="3.55113"
                           zFract="0.49031664"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02292"
                           xFract="0.00316464"
                           y3="3.65462"
                           yFract="0.50460585"
                           z3="7.17171"
                           zFract="0.99022247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16507"
                           xFract="0.98930566"
                           y3="5.49341"
                           yFract="0.75849386"
                           z3="1.82544"
                           zFract="0.25204473"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66179"
                           xFract="0.22944902"
                           y3="3.65146"
                           yFract="0.50416954"
                           z3="1.88953"
                           zFract="0.26089385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84736"
                           xFract="0.2550713"
                           y3="5.4052"
                           yFract="0.74631441"
                           z3="7.12106"
                           zFract="0.98322905"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17574"
                           xFract="0.99077891"
                           y3="3.55069"
                           yFract="0.49025588"
                           z3="3.58233"
                           zFract="0.49462453"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05822"
                           xFract="0.00803863"
                           y3="5.4295"
                           yFract="0.74966959"
                           z3="5.31073"
                           zFract="0.73327061"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89814"
                           xFract="0.26208267"
                           y3="3.57359"
                           yFract="0.49341776"
                           z3="5.48153"
                           zFract="0.75685355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80797"
                           xFract="0.24963259"
                           y3="5.50814"
                           yFract="0.76052768"
                           z3="3.72196"
                           zFract="0.51390372"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64928"
                           xFract="0.50386854"
                           y3="0.05844"
                           yFract="0.00806901"
                           z3="0.11325"
                           zFract="0.01563681"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72581"
                           xFract="0.5144353"
                           y3="1.93271"
                           yFract="0.26685586"
                           z3="1.88069"
                           zFract="0.25967329"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.2768"
                           xFract="0.72858578"
                           y3="7.2347"
                           yFract="0.99891971"
                           z3="1.79409"
                           zFract="0.24771613"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51364"
                           xFract="0.76128709"
                           y3="1.78246"
                           yFract="0.24611033"
                           z3="7.19093"
                           zFract="0.99287624"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.49941"
                           xFract="0.48317548"
                           y3="0.01426"
                           yFract="0.00196893"
                           z3="3.68221"
                           zFract="0.5084153"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72727"
                           xFract="0.51463689"
                           y3="1.61704"
                           yFract="0.22327023"
                           z3="5.44011"
                           zFract="0.75113455"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47642"
                           xFract="0.75614799"
                           y3="7.2016"
                           yFract="0.99434948"
                           z3="5.35787"
                           zFract="0.73977939"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.5054"
                           xFract="0.76014936"
                           y3="1.94239"
                           yFract="0.26819241"
                           z3="3.6616"
                           zFract="0.50556961"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68131"
                           xFract="0.50829103"
                           y3="3.67146"
                           yFract="0.50693101"
                           z3="0.01348"
                           zFract="0.00186123"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57828"
                           xFract="0.49406533"
                           y3="5.31132"
                           yFract="0.73335207"
                           z3="1.9449"
                           zFract="0.26853898"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57826"
                           xFract="0.77020939"
                           y3="3.73882"
                           yFract="0.51623163"
                           z3="1.85761"
                           zFract="0.25648655"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.57975"
                           xFract="0.77041512"
                           y3="5.47727"
                           yFract="0.75626536"
                           z3="7.13281"
                           zFract="0.98485141"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53633"
                           xFract="0.48827315"
                           y3="3.49952"
                           yFract="0.48319067"
                           z3="3.56917"
                           zFract="0.49280748"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60309"
                           xFract="0.49749093"
                           y3="5.57597"
                           yFract="0.7698932"
                           z3="5.51809"
                           zFract="0.76190151"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46049"
                           xFract="0.75394849"
                           y3="3.76882"
                           yFract="0.52037384"
                           z3="5.4088"
                           zFract="0.74681147"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.20541"
                           xFract="0.71872872"
                           y3="5.33005"
                           yFract="0.73593819"
                           z3="3.6162"
                           zFract="0.49930107"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4;s7;s4;s5;s8;s9;s2s6s10;s9s12;s4s9s12s14;s3s11s14s15;;s8s11s17;s5s10;s1s6;s7s8s18;s4s7s15s20s21;s5;s2s6s13s18s22;s18;s3s11s16s19s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s23s28;s6s13s20s24s28s29s30;s10s13s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.476">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23287"
                           xFract="0.99866704"
                           y3="0.04767"
                           yFract="0.00658196"
                           z3="7.15435"
                           zFract="0.98782551"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1349"
                           xFract="0.98513999"
                           y3="1.67632"
                           yFract="0.23145522"
                           z3="1.85919"
                           zFract="0.25670471"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95013"
                           xFract="0.2692611"
                           y3="7.12156"
                           yFract="0.98329809"
                           z3="1.78653"
                           zFract="0.24667229"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88353"
                           xFract="0.26006541"
                           y3="1.84944"
                           yFract="0.25535849"
                           z3="7.22502"
                           zFract="0.99758316"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19615"
                           xFract="0.99359698"
                           y3="7.21104"
                           yFract="0.9956529"
                           z3="3.60807"
                           zFract="0.49817854"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22537"
                           xFract="0.99763149"
                           y3="1.85993"
                           yFract="0.25680688"
                           z3="5.37633"
                           zFract="0.74232823"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74839"
                           xFract="0.24140617"
                           y3="0.06795"
                           yFract="0.00938209"
                           z3="5.53764"
                           zFract="0.76460085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74834"
                           xFract="0.24139927"
                           y3="1.62215"
                           yFract="0.22397579"
                           z3="3.55086"
                           zFract="0.49027936"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02345"
                           xFract="0.00323782"
                           y3="3.65681"
                           yFract="0.50490823"
                           z3="7.16825"
                           zFract="0.98974474"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1670"
                           xFract="0.98957214"
                           y3="5.48815"
                           yFract="0.7577676"
                           z3="1.82948"
                           zFract="0.25260255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64943"
                           xFract="0.22774243"
                           y3="3.64524"
                           yFract="0.50331072"
                           z3="1.8836"
                           zFract="0.26007508"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84542"
                           xFract="0.25480344"
                           y3="5.40766"
                           yFract="0.74665407"
                           z3="7.12338"
                           zFract="0.98354938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17429"
                           xFract="0.9905787"
                           y3="3.54479"
                           yFract="0.48944125"
                           z3="3.58689"
                           zFract="0.49525414"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04674"
                           xFract="0.00645355"
                           y3="5.42635"
                           yFract="0.74923466"
                           z3="5.3069"
                           zFract="0.73274179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90956"
                           xFract="0.26365946"
                           y3="3.57324"
                           yFract="0.49336944"
                           z3="5.47609"
                           zFract="0.75610243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79866"
                           xFract="0.24834712"
                           y3="5.51434"
                           yFract="0.76138374"
                           z3="3.71917"
                           zFract="0.51351849"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64533"
                           xFract="0.50332315"
                           y3="0.06132"
                           yFract="0.00846666"
                           z3="0.11283"
                           zFract="0.01557882"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74356"
                           xFract="0.5168861"
                           y3="1.93766"
                           yFract="0.26753933"
                           z3="1.88235"
                           zFract="0.25990249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.26852"
                           xFract="0.72744253"
                           y3="7.2400"
                           yFract="0.9996515"
                           z3="1.78761"
                           zFract="0.24682141"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50678"
                           xFract="0.7603399"
                           y3="1.77441"
                           yFract="0.24499884"
                           z3="7.19008"
                           zFract="0.99275888"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.49576"
                           xFract="0.48267151"
                           y3="0.02607"
                           yFract="0.00359957"
                           z3="3.68506"
                           zFract="0.50880881"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72683"
                           xFract="0.51457613"
                           y3="1.61437"
                           yFract="0.22290157"
                           z3="5.44086"
                           zFract="0.7512381"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47526"
                           xFract="0.75598783"
                           y3="7.2004"
                           yFract="0.9941838"
                           z3="5.36553"
                           zFract="0.74083703"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51722"
                           xFract="0.76178139"
                           y3="1.94296"
                           yFract="0.26827112"
                           z3="3.66558"
                           zFract="0.50611914"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68229"
                           xFract="0.50842634"
                           y3="3.66854"
                           yFract="0.50652783"
                           z3="0.01142"
                           zFract="0.0015768"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58302"
                           xFract="0.4947198"
                           y3="5.31011"
                           yFract="0.73318501"
                           z3="1.94149"
                           zFract="0.26806815"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58619"
                           xFract="0.77130431"
                           y3="3.73975"
                           yFract="0.51636004"
                           z3="1.86661"
                           zFract="0.25772921"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.59179"
                           xFract="0.77207752"
                           y3="5.48395"
                           yFract="0.75718769"
                           z3="7.13252"
                           zFract="0.98481137"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52353"
                           xFract="0.48650581"
                           y3="3.49357"
                           yFract="0.48236913"
                           z3="3.55813"
                           zFract="0.49128315"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59471"
                           xFract="0.49633387"
                           y3="5.57772"
                           yFract="0.77013483"
                           z3="5.51815"
                           zFract="0.7619098"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47964"
                           xFract="0.75659259"
                           y3="3.76702"
                           yFract="0.5201253"
                           z3="5.40357"
                           zFract="0.74608935"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.21078"
                           xFract="0.71947017"
                           y3="5.3299"
                           yFract="0.73591748"
                           z3="3.61188"
                           zFract="0.4987046"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4;s7;s4;s5;s8;s9;s2s6s10;s9s12;s4s9s12s14;s3s11s14s15;;s8s17;s5s10;s1s6;s7s8s18;s4s7s15s20s21;s5;s2s6s13s18s22;s18;s3s11s16s19s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s23s28;s6s13s20s24s28s30;s10s13s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.477">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23287"
                           xFract="0.99866704"
                           y3="0.04749"
                           yFract="0.00655711"
                           z3="7.1537"
                           zFract="0.98773577"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12913"
                           xFract="0.9843433"
                           y3="1.67134"
                           yFract="0.23076762"
                           z3="1.86358"
                           zFract="0.25731085"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95533"
                           xFract="0.26997908"
                           y3="7.11982"
                           yFract="0.98305784"
                           z3="1.78619"
                           zFract="0.24662535"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88675"
                           xFract="0.26051001"
                           y3="1.84414"
                           yFract="0.2546267"
                           z3="7.22661"
                           zFract="0.9978027"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19991"
                           xFract="0.99411614"
                           y3="7.20192"
                           yFract="0.99439367"
                           z3="3.61333"
                           zFract="0.4989048"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2196"
                           xFract="0.99683481"
                           y3="1.87418"
                           yFract="0.25877443"
                           z3="5.38169"
                           zFract="0.7430683"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74538"
                           xFract="0.24099057"
                           y3="0.07268"
                           yFract="0.01003518"
                           z3="5.54161"
                           zFract="0.765149"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73891"
                           xFract="0.24009724"
                           y3="1.62539"
                           yFract="0.22442314"
                           z3="3.5508"
                           zFract="0.49027107"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02411"
                           xFract="0.00332895"
                           y3="3.65866"
                           yFract="0.50516367"
                           z3="7.1652"
                           zFract="0.98932361"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16979"
                           xFract="0.98995737"
                           y3="5.4834"
                           yFract="0.75711175"
                           z3="1.83348"
                           zFract="0.25315484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63741"
                           xFract="0.22608279"
                           y3="3.63868"
                           yFract="0.50240496"
                           z3="1.87694"
                           zFract="0.25915551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84286"
                           xFract="0.25444997"
                           y3="5.41025"
                           yFract="0.74701168"
                           z3="7.12706"
                           zFract="0.98405749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17452"
                           xFract="0.99061046"
                           y3="3.54003"
                           yFract="0.48878402"
                           z3="3.59222"
                           zFract="0.49599007"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03484"
                           xFract="0.00481048"
                           y3="5.42301"
                           yFract="0.74877349"
                           z3="5.30351"
                           zFract="0.73227372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9210"
                           xFract="0.26523902"
                           y3="3.57276"
                           yFract="0.49330316"
                           z3="5.46971"
                           zFract="0.75522152"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78938"
                           xFract="0.2470658"
                           y3="5.51975"
                           yFract="0.76213072"
                           z3="3.71577"
                           zFract="0.51304904"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6412"
                           xFract="0.50275291"
                           y3="0.06374"
                           yFract="0.0088008"
                           z3="0.11153"
                           zFract="0.01539933"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76104"
                           xFract="0.51929963"
                           y3="1.94194"
                           yFract="0.26813028"
                           z3="1.88292"
                           zFract="0.25998119"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.26111"
                           xFract="0.72641941"
                           y3="0.00247"
                           yFract="0.00034104"
                           z3="1.78191"
                           zFract="0.24603439"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49935"
                           xFract="0.75931402"
                           y3="1.76695"
                           yFract="0.24396882"
                           z3="7.18948"
                           zFract="0.99267603"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.49346"
                           xFract="0.48235394"
                           y3="0.03773"
                           yFract="0.00520951"
                           z3="3.68734"
                           zFract="0.50912361"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72586"
                           xFract="0.5144422"
                           y3="1.61341"
                           yFract="0.22276902"
                           z3="5.44175"
                           zFract="0.75136099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4741"
                           xFract="0.75582766"
                           y3="7.19926"
                           yFract="0.99402639"
                           z3="5.37321"
                           zFract="0.74189744"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52775"
                           xFract="0.7632353"
                           y3="1.94212"
                           yFract="0.26815513"
                           z3="3.66959"
                           zFract="0.50667281"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68357"
                           xFract="0.50860308"
                           y3="3.66536"
                           yFract="0.50608876"
                           z3="0.00938"
                           zFract="0.00129513"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58751"
                           xFract="0.49533975"
                           y3="5.30917"
                           yFract="0.73305522"
                           z3="1.93653"
                           zFract="0.2673833"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59302"
                           xFract="0.77224735"
                           y3="3.7396"
                           yFract="0.51633933"
                           z3="1.87425"
                           zFract="0.25878409"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.60296"
                           xFract="0.7736198"
                           y3="5.49067"
                           yFract="0.75811554"
                           z3="7.13313"
                           zFract="0.9848956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.51046"
                           xFract="0.48470119"
                           y3="3.48811"
                           yFract="0.48161525"
                           z3="3.54844"
                           zFract="0.48994522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58657"
                           xFract="0.49520996"
                           y3="5.57875"
                           yFract="0.77027705"
                           z3="5.51783"
                           zFract="0.76186561"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4982"
                           xFract="0.75915523"
                           y3="3.76409"
                           yFract="0.51972075"
                           z3="5.39868"
                           zFract="0.74541417"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.21748"
                           xFract="0.72039527"
                           y3="5.33098"
                           yFract="0.7360666"
                           z3="3.60805"
                           zFract="0.49817577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4;s7;s4;s5;s8;s9;s2s6s10;s9s12;s4s9s12s14;s3s11s14s15;;s8s17;s2s17s18;s1s6;s7s8s18s19;s4s7s15s20s21;s5;s2s6s13s18s22;s18;s3s11s16s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s23s28;s6s13s20s24s28s30;s10s13s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.478">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23325"
                           xFract="0.99871951"
                           y3="0.04712"
                           yFract="0.00650602"
                           z3="7.15402"
                           zFract="0.98777995"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12407"
                           xFract="0.98364465"
                           y3="1.66664"
                           yFract="0.23011867"
                           z3="1.86705"
                           zFract="0.25778996"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95929"
                           xFract="0.27052586"
                           y3="7.11864"
                           yFract="0.98289491"
                           z3="1.78559"
                           zFract="0.2465425"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88963"
                           xFract="0.26090766"
                           y3="1.83891"
                           yFract="0.25390458"
                           z3="7.22909"
                           zFract="0.99814512"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20341"
                           xFract="0.9945994"
                           y3="7.19263"
                           yFract="0.99311097"
                           z3="3.61853"
                           zFract="0.49962278"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21428"
                           xFract="0.99610025"
                           y3="1.88835"
                           yFract="0.26073093"
                           z3="5.3877"
                           zFract="0.74389812"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74263"
                           xFract="0.24061087"
                           y3="0.07733"
                           yFract="0.01067722"
                           z3="5.54495"
                           zFract="0.76561017"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7294"
                           xFract="0.23878416"
                           y3="1.63006"
                           yFract="0.22506795"
                           z3="3.55093"
                           zFract="0.49028902"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02492"
                           xFract="0.00344079"
                           y3="3.66012"
                           yFract="0.50536526"
                           z3="7.16259"
                           zFract="0.98896324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17347"
                           xFract="0.99046548"
                           y3="5.47926"
                           yFract="0.75654012"
                           z3="1.8374"
                           zFract="0.25369609"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.62585"
                           xFract="0.22448666"
                           y3="3.63179"
                           yFract="0.50145364"
                           z3="1.86957"
                           zFract="0.25813791"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83969"
                           xFract="0.25401228"
                           y3="5.41292"
                           yFract="0.74738033"
                           z3="7.13205"
                           zFract="0.98474648"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17659"
                           xFract="0.99089627"
                           y3="3.53653"
                           yFract="0.48830076"
                           z3="3.59827"
                           zFract="0.49682542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02271"
                           xFract="0.00313565"
                           y3="5.41956"
                           yFract="0.74829714"
                           z3="5.3006"
                           zFract="0.73187193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.93237"
                           xFract="0.26680892"
                           y3="3.57217"
                           yFract="0.4932217"
                           z3="5.46248"
                           zFract="0.75422325"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78025"
                           xFract="0.24580519"
                           y3="5.52432"
                           yFract="0.76276171"
                           z3="3.7118"
                           zFract="0.51250089"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63689"
                           xFract="0.50215781"
                           y3="0.06565"
                           yFract="0.00906452"
                           z3="0.10928"
                           zFract="0.01508866"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77814"
                           xFract="0.52166068"
                           y3="1.94552"
                           yFract="0.26862458"
                           z3="1.88235"
                           zFract="0.25990249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.25469"
                           xFract="0.72553298"
                           y3="0.00704"
                           yFract="0.00097204"
                           z3="1.7771"
                           zFract="0.24537026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49142"
                           xFract="0.7582191"
                           y3="1.76019"
                           yFract="0.24303544"
                           z3="7.18915"
                           zFract="0.99263047"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.49252"
                           xFract="0.48222415"
                           y3="0.04911"
                           yFract="0.00678079"
                           z3="3.68901"
                           zFract="0.5093542"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72435"
                           xFract="0.51423371"
                           y3="1.61424"
                           yFract="0.22288362"
                           z3="5.44275"
                           zFract="0.75149906"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47292"
                           xFract="0.75566474"
                           y3="7.1982"
                           yFract="0.99388003"
                           z3="5.3808"
                           zFract="0.74294542"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53679"
                           xFract="0.76448349"
                           y3="1.93978"
                           yFract="0.26783204"
                           z3="3.67363"
                           zFract="0.50723063"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68516"
                           xFract="0.50882261"
                           y3="3.66196"
                           yFract="0.50561931"
                           z3="0.00736"
                           zFract="0.00101622"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59171"
                           xFract="0.49591965"
                           y3="5.30848"
                           yFract="0.73295995"
                           z3="1.93007"
                           zFract="0.26649135"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59867"
                           xFract="0.77302747"
                           y3="3.73835"
                           yFract="0.51616674"
                           z3="1.8804"
                           zFract="0.25963324"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.61309"
                           xFract="0.77501849"
                           y3="5.49732"
                           yFract="0.75903373"
                           z3="7.13464"
                           zFract="0.98510409"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49723"
                           xFract="0.48287448"
                           y3="3.48326"
                           yFract="0.48094559"
                           z3="3.5402"
                           zFract="0.48880749"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57876"
                           xFract="0.4941316"
                           y3="5.57905"
                           yFract="0.77031847"
                           z3="5.51707"
                           zFract="0.76176068"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51589"
                           xFract="0.76159775"
                           y3="3.76006"
                           yFract="0.51916431"
                           z3="5.39422"
                           zFract="0.74479836"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.22538"
                           xFract="0.72148605"
                           y3="5.33331"
                           yFract="0.73638831"
                           z3="3.6048"
                           zFract="0.49772704"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4;s7;s4;s5;s8;s9;s2s6s10;s9s12;s4s9s12s14;s3s11s14s15;;s8s17;s2s17s18;s1s6;s7s8s18s19;s4s7s15s20s21;s5;s2s6s13s18s22;s18;s3s11s16s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26s27;s12s15s16s23s28;s6s13s20s24s28s30;s10s13s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.479">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23404"
                           xFract="0.99882859"
                           y3="0.04662"
                           yFract="0.00643698"
                           z3="7.15534"
                           zFract="0.98796221"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11976"
                           xFract="0.98304956"
                           y3="1.66219"
                           yFract="0.22950424"
                           z3="1.86953"
                           zFract="0.25813239"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96197"
                           xFract="0.27089589"
                           y3="7.11806"
                           yFract="0.98281483"
                           z3="1.78476"
                           zFract="0.2464279"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89212"
                           xFract="0.26125146"
                           y3="1.83384"
                           yFract="0.25320455"
                           z3="7.23247"
                           zFract="0.99861181"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20658"
                           xFract="0.99503709"
                           y3="7.18328"
                           yFract="0.99181998"
                           z3="3.62362"
                           zFract="0.50032558"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20953"
                           xFract="0.99544441"
                           y3="1.90228"
                           yFract="0.26265429"
                           z3="5.39439"
                           zFract="0.74482183"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74011"
                           xFract="0.24026292"
                           y3="0.08185"
                           yFract="0.01130131"
                           z3="5.5476"
                           zFract="0.76597606"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71983"
                           xFract="0.2374628"
                           y3="1.63611"
                           yFract="0.22590329"
                           z3="3.55126"
                           zFract="0.49033459"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02591"
                           xFract="0.00357748"
                           y3="3.6612"
                           yFract="0.50551438"
                           z3="7.16046"
                           zFract="0.98866914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17801"
                           xFract="0.99109233"
                           y3="5.47578"
                           yFract="0.75605963"
                           z3="1.84122"
                           zFract="0.25422353"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61482"
                           xFract="0.22296371"
                           y3="3.62461"
                           yFract="0.50046227"
                           z3="1.86151"
                           zFract="0.25702504"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83591"
                           xFract="0.25349036"
                           y3="5.41562"
                           yFract="0.74775313"
                           z3="7.13831"
                           zFract="0.98561082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18061"
                           xFract="0.99145132"
                           y3="3.53437"
                           yFract="0.48800253"
                           z3="3.60494"
                           zFract="0.49774637"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01052"
                           xFract="0.00145253"
                           y3="5.41603"
                           yFract="0.74780974"
                           z3="5.29821"
                           zFract="0.73154193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94359"
                           xFract="0.2683581"
                           y3="3.57147"
                           yFract="0.49312505"
                           z3="5.45449"
                           zFract="0.75312004"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77139"
                           xFract="0.24458186"
                           y3="5.52801"
                           yFract="0.7632712"
                           z3="3.70726"
                           zFract="0.51187404"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63242"
                           xFract="0.50154062"
                           y3="0.0670"
                           yFract="0.00925092"
                           z3="0.10607"
                           zFract="0.01464545"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79476"
                           xFract="0.52395546"
                           y3="1.94835"
                           yFract="0.26901533"
                           z3="1.88061"
                           zFract="0.25966224"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.24934"
                           xFract="0.72479428"
                           y3="0.01108"
                           yFract="0.00152985"
                           z3="1.77324"
                           zFract="0.2448373"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48308"
                           xFract="0.75706756"
                           y3="1.75419"
                           yFract="0.242207"
                           z3="7.18909"
                           zFract="0.99262219"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.49295"
                           xFract="0.48228352"
                           y3="0.06009"
                           yFract="0.00829683"
                           z3="3.69004"
                           zFract="0.50949641"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72234"
                           xFract="0.51395618"
                           y3="1.61692"
                           yFract="0.22325366"
                           z3="5.44385"
                           zFract="0.75165094"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47171"
                           xFract="0.75549767"
                           y3="7.19725"
                           yFract="0.99374886"
                           z3="5.38822"
                           zFract="0.74396992"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54419"
                           xFract="0.76550523"
                           y3="1.93588"
                           yFract="0.26729356"
                           z3="3.67769"
                           zFract="0.50779121"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68711"
                           xFract="0.50909186"
                           y3="3.65838"
                           yFract="0.50512501"
                           z3="0.00534"
                           zFract="0.00073731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59559"
                           xFract="0.49645538"
                           y3="5.30802"
                           yFract="0.73289643"
                           z3="1.92216"
                           zFract="0.26539919"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6031"
                           xFract="0.77363913"
                           y3="3.73598"
                           yFract="0.51583951"
                           z3="1.88499"
                           zFract="0.260267"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.62205"
                           xFract="0.77625563"
                           y3="5.50377"
                           yFract="0.7599243"
                           z3="7.13708"
                           zFract="0.98544099"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.48394"
                           xFract="0.48103948"
                           y3="3.47914"
                           yFract="0.48037673"
                           z3="3.53344"
                           zFract="0.48787412"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57139"
                           xFract="0.493114"
                           y3="5.57861"
                           yFract="0.77025772"
                           z3="5.51584"
                           zFract="0.76159085"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53243"
                           xFract="0.76388149"
                           y3="3.75499"
                           yFract="0.51846428"
                           z3="5.39026"
                           zFract="0.74425159"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.23436"
                           xFract="0.72272594"
                           y3="5.3369"
                           yFract="0.73688399"
                           z3="3.60216"
                           zFract="0.49736252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4;s7;s4;s5;s8;s9;s2s6s10;s9s12;s4s9s12s14;s3s11s14s15;;s8s17;s2s17s18;s1s6;s7s8s18s19;s4s7s15s20s21;s5;s2s6s13s18s22;s18;s3s11s16s25;s2s10s13s18s24s25s26;s23;s8s11s15s16s18s22s24s26;s12s15s16s23s28;s6s13s24s28s30;s10s13s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.480">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23526"
                           xFract="0.99899703"
                           y3="0.04602"
                           yFract="0.00635414"
                           z3="7.15767"
                           zFract="0.98828392"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11622"
                           xFract="0.98256078"
                           y3="1.6580"
                           yFract="0.22892572"
                           z3="1.87097"
                           zFract="0.25833121"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96335"
                           xFract="0.27108643"
                           y3="7.11812"
                           yFract="0.98282312"
                           z3="1.78375"
                           zFract="0.24628845"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89417"
                           xFract="0.26153451"
                           y3="1.82902"
                           yFract="0.25253903"
                           z3="7.23673"
                           zFract="0.9992"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20935"
                           xFract="0.99541955"
                           y3="7.17402"
                           yFract="0.99054142"
                           z3="3.62858"
                           zFract="0.50101042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20544"
                           xFract="0.99487969"
                           y3="1.91575"
                           yFract="0.26451414"
                           z3="5.40182"
                           zFract="0.74584772"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73782"
                           xFract="0.23994674"
                           y3="0.0862"
                           yFract="0.01190193"
                           z3="5.54948"
                           zFract="0.76623564"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71027"
                           xFract="0.23614281"
                           y3="1.64346"
                           yFract="0.22691813"
                           z3="3.55177"
                           zFract="0.490405"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02708"
                           xFract="0.00373903"
                           y3="3.66186"
                           yFract="0.5056055"
                           z3="7.15886"
                           zFract="0.98844823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18341"
                           xFract="0.99183793"
                           y3="5.47303"
                           yFract="0.75567993"
                           z3="1.84491"
                           zFract="0.25473302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.60441"
                           xFract="0.22152636"
                           y3="3.61715"
                           yFract="0.49943224"
                           z3="1.85279"
                           zFract="0.25582104"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83152"
                           xFract="0.25288422"
                           y3="5.41831"
                           yFract="0.74812455"
                           z3="7.14576"
                           zFract="0.98663946"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18663"
                           xFract="0.99228252"
                           y3="3.53362"
                           yFract="0.48789897"
                           z3="3.61211"
                           zFract="0.49873635"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24101"
                           xFract="0.99979096"
                           y3="5.41249"
                           yFract="0.74732096"
                           z3="5.29636"
                           zFract="0.7312865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.95454"
                           xFract="0.26987001"
                           y3="3.57069"
                           yFract="0.49301735"
                           z3="5.44587"
                           zFract="0.75192985"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76294"
                           xFract="0.24341514"
                           y3="5.53077"
                           yFract="0.76365228"
                           z3="3.70219"
                           zFract="0.51117401"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62781"
                           xFract="0.5009041"
                           y3="0.06771"
                           yFract="0.00934895"
                           z3="0.10188"
                           zFract="0.01406692"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81077"
                           xFract="0.52616602"
                           y3="1.95042"
                           yFract="0.26930114"
                           z3="1.87767"
                           zFract="0.2592563"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.24512"
                           xFract="0.72421161"
                           y3="0.01452"
                           yFract="0.00200483"
                           z3="1.77038"
                           zFract="0.24444241"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47439"
                           xFract="0.75586771"
                           y3="1.74901"
                           yFract="0.24149178"
                           z3="7.18928"
                           zFract="0.99264842"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.49473"
                           xFract="0.4825293"
                           y3="0.07061"
                           yFract="0.00974936"
                           z3="3.6904"
                           zFract="0.50954612"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71982"
                           xFract="0.51360824"
                           y3="1.62149"
                           yFract="0.22388466"
                           z3="5.44504"
                           zFract="0.75181525"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47045"
                           xFract="0.7553237"
                           y3="7.19643"
                           yFract="0.99363564"
                           z3="5.3954"
                           zFract="0.74496129"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54982"
                           xFract="0.76628258"
                           y3="1.9304"
                           yFract="0.26653691"
                           z3="3.68177"
                           zFract="0.50835455"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68941"
                           xFract="0.50940943"
                           y3="3.65466"
                           yFract="0.50461138"
                           z3="0.00331"
                           zFract="0.00045702"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59916"
                           xFract="0.4969483"
                           y3="5.30776"
                           yFract="0.73286053"
                           z3="1.91289"
                           zFract="0.26411925"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60629"
                           xFract="0.77407959"
                           y3="3.73249"
                           yFract="0.51535763"
                           z3="1.88798"
                           zFract="0.26067984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.62971"
                           xFract="0.77731327"
                           y3="5.50991"
                           yFract="0.76077207"
                           z3="7.14047"
                           zFract="0.98590906"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47072"
                           xFract="0.47921415"
                           y3="3.47583"
                           yFract="0.47991971"
                           z3="3.52819"
                           zFract="0.48714923"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56451"
                           xFract="0.49216406"
                           y3="5.57743"
                           yFract="0.77009479"
                           z3="5.51411"
                           zFract="0.76135198"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.54755"
                           xFract="0.76596916"
                           y3="3.74895"
                           yFract="0.51763032"
                           z3="5.38688"
                           zFract="0.7437849"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.24427"
                           xFract="0.72409425"
                           y3="5.34174"
                           yFract="0.73755227"
                           z3="3.60015"
                           zFract="0.49708499"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4;s7;s4;s5;s8;s9;s2s6s10;s5s13;s4s9s12;s3s11s15;;s17;s2s17s18;s1s6;s7s8s18s19;s4s7s15s20s21;s5s14;s2s6s13s18s22;s18;s3s11s16s25;s2s10s13s18s24s25s26;s14s23;s8s11s15s16s18s22s24s26;s12s15s16s23s28;s6s13s14s24s28;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.481">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23693"
                           xFract="0.99922762"
                           y3="0.0454"
                           yFract="0.00626853"
                           z3="7.16101"
                           zFract="0.98874508"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11346"
                           xFract="0.98217969"
                           y3="1.65406"
                           yFract="0.22838171"
                           z3="1.87136"
                           zFract="0.25838506"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96343"
                           xFract="0.27109748"
                           y3="7.11886"
                           yFract="0.98292529"
                           z3="1.78262"
                           zFract="0.24613243"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89577"
                           xFract="0.26175543"
                           y3="1.82452"
                           yFract="0.2519177"
                           z3="7.24187"
                           zFract="0.9999097"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21168"
                           xFract="0.99574126"
                           y3="7.16497"
                           yFract="0.98929185"
                           z3="3.63338"
                           zFract="0.50167317"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20212"
                           xFract="0.99442128"
                           y3="1.92859"
                           yFract="0.266287"
                           z3="5.41002"
                           zFract="0.74697992"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73576"
                           xFract="0.23966231"
                           y3="0.09035"
                           yFract="0.01247493"
                           z3="5.55054"
                           zFract="0.766382"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70075"
                           xFract="0.23482836"
                           y3="1.65203"
                           yFract="0.22810142"
                           z3="3.55247"
                           zFract="0.49050165"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02843"
                           xFract="0.00392543"
                           y3="3.66212"
                           yFract="0.5056414"
                           z3="7.15781"
                           zFract="0.98830325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18962"
                           xFract="0.99269536"
                           y3="5.4710"
                           yFract="0.75539964"
                           z3="1.84841"
                           zFract="0.25521628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.5947"
                           xFract="0.22018567"
                           y3="3.60943"
                           yFract="0.49836632"
                           z3="1.84344"
                           zFract="0.25453005"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82655"
                           xFract="0.25219799"
                           y3="5.42093"
                           yFract="0.7484863"
                           z3="7.15434"
                           zFract="0.98782413"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19466"
                           xFract="0.99339125"
                           y3="3.53428"
                           yFract="0.4879901"
                           z3="3.61967"
                           zFract="0.49978019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22929"
                           xFract="0.99817274"
                           y3="5.40901"
                           yFract="0.74684047"
                           z3="5.2951"
                           zFract="0.73111252"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.96516"
                           xFract="0.27133635"
                           y3="3.56985"
                           yFract="0.49290137"
                           z3="5.43673"
                           zFract="0.75066786"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75501"
                           xFract="0.24232022"
                           y3="5.53257"
                           yFract="0.76390082"
                           z3="3.69662"
                           zFract="0.51040494"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62308"
                           xFract="0.50025102"
                           y3="0.06775"
                           yFract="0.00935447"
                           z3="0.09671"
                           zFract="0.01335308"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.82608"
                           xFract="0.52827992"
                           y3="1.95177"
                           yFract="0.26948754"
                           z3="1.87356"
                           zFract="0.25868882"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.24209"
                           xFract="0.72379325"
                           y3="0.01724"
                           yFract="0.00238039"
                           z3="1.76858"
                           zFract="0.24419387"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46546"
                           xFract="0.75463471"
                           y3="1.7447"
                           yFract="0.24089668"
                           z3="7.18972"
                           zFract="0.99270917"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.49782"
                           xFract="0.48295594"
                           y3="0.08057"
                           yFract="0.01112457"
                           z3="3.69009"
                           zFract="0.50950332"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71682"
                           xFract="0.51319402"
                           y3="1.62796"
                           yFract="0.22477799"
                           z3="5.44631"
                           zFract="0.7519906"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46911"
                           xFract="0.75513868"
                           y3="7.19578"
                           yFract="0.9935459"
                           z3="5.40228"
                           zFract="0.74591123"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.55365"
                           xFract="0.7668114"
                           y3="1.92333"
                           yFract="0.26556074"
                           z3="3.68584"
                           zFract="0.5089165"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69208"
                           xFract="0.50977808"
                           y3="3.65084"
                           yFract="0.50408394"
                           z3="0.00127"
                           zFract="0.00017535"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60241"
                           xFract="0.49739704"
                           y3="5.30768"
                           yFract="0.73284949"
                           z3="1.90233"
                           zFract="0.26266119"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60825"
                           xFract="0.77435021"
                           y3="3.72792"
                           yFract="0.51472663"
                           z3="1.88938"
                           zFract="0.26087314"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.63597"
                           xFract="0.77817761"
                           y3="5.51564"
                           yFract="0.76156323"
                           z3="7.14482"
                           zFract="0.98650968"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.45766"
                           xFract="0.47741091"
                           y3="3.47341"
                           yFract="0.47958557"
                           z3="3.52439"
                           zFract="0.48662455"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55817"
                           xFract="0.49128867"
                           y3="5.57551"
                           yFract="0.76982969"
                           z3="5.51186"
                           zFract="0.76104132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.56101"
                           xFract="0.76782762"
                           y3="3.7420"
                           yFract="0.51667071"
                           z3="5.38414"
                           zFract="0.74340658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.2550"
                           xFract="0.72557578"
                           y3="5.34778"
                           yFract="0.73838623"
                           z3="3.59877"
                           zFract="0.49689445"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;s4;s7;s4;s5;s8;s9;s2s6s10;s5s13;s4s9s12;s3s11s15;;s17;s2s17s18;s1s6;s7s8s18s19;s4s7s15s20s21;s5s14;s2s6s13s18s22;s18;s3s11s16s25;s2s10s13s18s24s26;s14s23;s8s11s15s16s18s22s24s26;s12s15s16s23s28;s6s13s14s24s28;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.482">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23905"
                           xFract="0.99952033"
                           y3="0.04479"
                           yFract="0.00618431"
                           z3="7.16536"
                           zFract="0.9893457"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1115"
                           xFract="0.98190907"
                           y3="1.65037"
                           yFract="0.22787222"
                           z3="1.87069"
                           zFract="0.25829255"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9622"
                           xFract="0.27092765"
                           y3="7.12032"
                           yFract="0.98312688"
                           z3="1.7814"
                           zFract="0.24596398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89687"
                           xFract="0.26190731"
                           y3="1.82041"
                           yFract="0.25135022"
                           z3="0.00534"
                           zFract="0.00073731"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21351"
                           xFract="0.99599394"
                           y3="7.1563"
                           yFract="0.98809476"
                           z3="3.63801"
                           zFract="0.50231245"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19966"
                           xFract="0.99408162"
                           y3="1.94059"
                           yFract="0.26794388"
                           z3="5.41899"
                           zFract="0.74821844"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73391"
                           xFract="0.23940687"
                           y3="0.09426"
                           yFract="0.0130148"
                           z3="5.55073"
                           zFract="0.76640823"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69133"
                           xFract="0.2335277"
                           y3="1.66171"
                           yFract="0.22943797"
                           z3="3.55335"
                           zFract="0.49062316"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02998"
                           xFract="0.00413944"
                           y3="3.66199"
                           yFract="0.50562345"
                           z3="7.15734"
                           zFract="0.98823835"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19658"
                           xFract="0.99365636"
                           y3="5.4697"
                           yFract="0.75522014"
                           z3="1.85171"
                           zFract="0.25567192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.58578"
                           xFract="0.21895406"
                           y3="3.60148"
                           yFract="0.49726863"
                           z3="1.8335"
                           zFract="0.2531576"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82103"
                           xFract="0.25143583"
                           y3="5.42344"
                           yFract="0.74883287"
                           z3="7.16392"
                           zFract="0.98914688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20465"
                           xFract="0.99477061"
                           y3="3.53636"
                           yFract="0.48827729"
                           z3="3.62747"
                           zFract="0.50085716"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21807"
                           xFract="0.99662355"
                           y3="5.40567"
                           yFract="0.7463793"
                           z3="5.29446"
                           zFract="0.73102416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.97531"
                           xFract="0.27273779"
                           y3="3.56897"
                           yFract="0.49277987"
                           z3="5.42722"
                           zFract="0.74935478"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74772"
                           xFract="0.24131366"
                           y3="5.53339"
                           yFract="0.76401404"
                           z3="3.69059"
                           zFract="0.50957235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61826"
                           xFract="0.4995855"
                           y3="0.06706"
                           yFract="0.0092592"
                           z3="0.09058"
                           zFract="0.01250669"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84058"
                           xFract="0.53028198"
                           y3="1.9524"
                           yFract="0.26957453"
                           z3="1.86832"
                           zFract="0.25796532"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.24029"
                           xFract="0.72354472"
                           y3="0.01917"
                           yFract="0.00264687"
                           z3="1.76783"
                           zFract="0.24409032"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45637"
                           xFract="0.75337962"
                           y3="1.7413"
                           yFract="0.24042723"
                           z3="7.1904"
                           zFract="0.99280306"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50216"
                           xFract="0.48355518"
                           y3="0.08994"
                           yFract="0.01241832"
                           z3="3.68907"
                           zFract="0.50936248"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71334"
                           xFract="0.51271352"
                           y3="1.63633"
                           yFract="0.22593367"
                           z3="5.44764"
                           zFract="0.75217424"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46767"
                           xFract="0.75493985"
                           y3="7.19532"
                           yFract="0.99348238"
                           z3="5.40881"
                           zFract="0.74681285"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.55566"
                           xFract="0.76708893"
                           y3="1.91473"
                           yFract="0.2643733"
                           z3="3.6899"
                           zFract="0.50947708"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6951"
                           xFract="0.51019506"
                           y3="3.64695"
                           yFract="0.50354683"
                           z3="7.24171"
                           zFract="0.99988761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60538"
                           xFract="0.49780712"
                           y3="5.30776"
                           yFract="0.73286053"
                           z3="1.89059"
                           zFract="0.26104021"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60903"
                           xFract="0.77445791"
                           y3="3.72232"
                           yFract="0.51395342"
                           z3="1.88923"
                           zFract="0.26085243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.64074"
                           xFract="0.77883622"
                           y3="5.52086"
                           yFract="0.76228398"
                           z3="7.15014"
                           zFract="0.98724423"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.44489"
                           xFract="0.47564772"
                           y3="3.47194"
                           yFract="0.4793826"
                           z3="3.52198"
                           zFract="0.4862918"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55241"
                           xFract="0.49049337"
                           y3="5.57285"
                           yFract="0.76946241"
                           z3="5.50908"
                           zFract="0.76065747"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57254"
                           xFract="0.76941961"
                           y3="3.73421"
                           yFract="0.51559512"
                           z3="5.38209"
                           zFract="0.74312353"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26641"
                           xFract="0.7271512"
                           y3="5.35498"
                           yFract="0.73938036"
                           z3="3.59799"
                           zFract="0.49678676"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;s7;;s5;s4s8;s9;s2s6s10;s5s13;s8s9s12;s3s11s15;s4;s17;s2s17s18;s1s6;s7s8s18s19;s7s15s20s21;s5s14;s2s6s13s18s22;s12s15s20;s3s11s16;s2s10s13s18s24s26;s14s23;s8s11s15s16s18s22s24s26;s12s15s16s23s25s28;s6s13s14s24s25s28;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.483">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24163"
                           xFract="0.99987656"
                           y3="0.04424"
                           yFract="0.00610837"
                           z3="7.17069"
                           zFract="0.99008163"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11032"
                           xFract="0.98174614"
                           y3="1.64693"
                           yFract="0.22739724"
                           z3="1.86898"
                           zFract="0.25805645"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9597"
                           xFract="0.27058247"
                           y3="7.12254"
                           yFract="0.9834334"
                           z3="1.78018"
                           zFract="0.24579553"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89747"
                           xFract="0.26199016"
                           y3="1.81674"
                           yFract="0.25084349"
                           z3="0.01215"
                           zFract="0.00167759"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2148"
                           xFract="0.99617205"
                           y3="7.14815"
                           yFract="0.98696946"
                           z3="3.64244"
                           zFract="0.50292412"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19816"
                           xFract="0.99387451"
                           y3="1.95157"
                           yFract="0.26945993"
                           z3="5.42874"
                           zFract="0.74956465"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73226"
                           xFract="0.23917905"
                           y3="0.09788"
                           yFract="0.01351463"
                           z3="5.55001"
                           zFract="0.76630882"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68206"
                           xFract="0.23224776"
                           y3="1.67236"
                           yFract="0.23090845"
                           z3="3.55442"
                           zFract="0.4907709"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0317"
                           xFract="0.00437693"
                           y3="3.66149"
                           yFract="0.50555442"
                           z3="7.15748"
                           zFract="0.98825768"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20423"
                           xFract="0.99471262"
                           y3="5.46912"
                           yFract="0.75514006"
                           z3="1.85475"
                           zFract="0.25609166"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.57772"
                           xFract="0.21784118"
                           y3="3.59331"
                           yFract="0.49614057"
                           z3="1.82301"
                           zFract="0.25170921"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81501"
                           xFract="0.25060462"
                           y3="5.4258"
                           yFract="0.74915872"
                           z3="7.17442"
                           zFract="0.99059665"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21649"
                           xFract="0.9964054"
                           y3="3.5398"
                           yFract="0.48875226"
                           z3="3.63536"
                           zFract="0.50194656"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20751"
                           xFract="0.9951655"
                           y3="5.40253"
                           yFract="0.74594575"
                           z3="5.29448"
                           zFract="0.73102692"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.98491"
                           xFract="0.2740633"
                           y3="3.56809"
                           yFract="0.49265836"
                           z3="5.41751"
                           zFract="0.74801409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74119"
                           xFract="0.24041204"
                           y3="5.5332"
                           yFract="0.7639878"
                           z3="3.68414"
                           zFract="0.50868178"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6134"
                           xFract="0.49891447"
                           y3="0.06561"
                           yFract="0.009059"
                           z3="0.08351"
                           zFract="0.01153051"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.85413"
                           xFract="0.53215288"
                           y3="1.95238"
                           yFract="0.26957177"
                           z3="1.86202"
                           zFract="0.25709545"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.23974"
                           xFract="0.72346878"
                           y3="0.02024"
                           yFract="0.00279461"
                           z3="1.76816"
                           zFract="0.24413588"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44722"
                           xFract="0.75211625"
                           y3="1.73882"
                           yFract="0.24008481"
                           z3="7.19129"
                           zFract="0.99292595"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50767"
                           xFract="0.48431596"
                           y3="0.09866"
                           yFract="0.01362232"
                           z3="3.68737"
                           zFract="0.50912776"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70941"
                           xFract="0.5121709"
                           y3="1.64657"
                           yFract="0.22734754"
                           z3="5.44899"
                           zFract="0.75236064"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46611"
                           xFract="0.75472446"
                           y3="7.1951"
                           yFract="0.99345201"
                           z3="5.41496"
                           zFract="0.747662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.55589"
                           xFract="0.76712069"
                           y3="1.90465"
                           yFract="0.26298152"
                           z3="3.69391"
                           zFract="0.51003076"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69847"
                           xFract="0.51066037"
                           y3="3.64305"
                           yFract="0.50300834"
                           z3="7.23957"
                           zFract="0.99959213"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60807"
                           xFract="0.49817854"
                           y3="5.30798"
                           yFract="0.73289091"
                           z3="1.87779"
                           zFract="0.25927287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60868"
                           xFract="0.77440958"
                           y3="3.71575"
                           yFract="0.51304628"
                           z3="1.8876"
                           zFract="0.26062737"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.64393"
                           xFract="0.77927667"
                           y3="5.52546"
                           yFract="0.76291911"
                           z3="7.15642"
                           zFract="0.98811133"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.43254"
                           xFract="0.47394251"
                           y3="3.47146"
                           yFract="0.47931633"
                           z3="3.52083"
                           zFract="0.48613301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54726"
                           xFract="0.48978229"
                           y3="5.56948"
                           yFract="0.76899711"
                           z3="5.50575"
                           zFract="0.76019769"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.58192"
                           xFract="0.77071474"
                           y3="3.72565"
                           yFract="0.51441321"
                           z3="5.38075"
                           zFract="0.74293851"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.27836"
                           xFract="0.72880117"
                           y3="5.36326"
                           yFract="0.74052361"
                           z3="3.59776"
                           zFract="0.496755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;s7;;s5;s4s8;s9;s2s6s10;s5s13;s8s9s12;s3s15;s4;s17;s2s17s18;s1s6;s7s8s18s19;s7s15s20s21;s5s14;s2s6s13s18s22;s12s15s20s22;s3s11s16;s2s10s13s18s24s26;s14s23;s8s11s15s16s18s22s24s26;s12s15s16s23s25s28;s6s13s14s24s25s28;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.484">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00213"
                           xFract="0.0002941"
                           y3="0.04379"
                           yFract="0.00604623"
                           z3="7.17697"
                           zFract="0.99094874"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.10992"
                           xFract="0.98169091"
                           y3="1.64376"
                           yFract="0.22695955"
                           z3="1.86624"
                           zFract="0.25767812"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95594"
                           xFract="0.27006331"
                           y3="7.12555"
                           yFract="0.983849"
                           z3="1.7790"
                           zFract="0.2456326"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89754"
                           xFract="0.26199982"
                           y3="1.81357"
                           yFract="0.2504058"
                           z3="0.01974"
                           zFract="0.00272557"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21552"
                           xFract="0.99627147"
                           y3="7.14068"
                           yFract="0.98593805"
                           z3="3.64665"
                           zFract="0.50350541"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19769"
                           xFract="0.99380962"
                           y3="1.96134"
                           yFract="0.27080891"
                           z3="5.43923"
                           zFract="0.75101304"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73083"
                           xFract="0.2389816"
                           y3="0.1012"
                           yFract="0.01397303"
                           z3="5.54835"
                           zFract="0.76607962"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67301"
                           xFract="0.2309982"
                           y3="1.68384"
                           yFract="0.23249353"
                           z3="3.55566"
                           zFract="0.49094211"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03357"
                           xFract="0.00463512"
                           y3="3.66064"
                           yFract="0.50543705"
                           z3="7.15825"
                           zFract="0.988364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21248"
                           xFract="0.99585172"
                           y3="5.46922"
                           yFract="0.75515387"
                           z3="1.8575"
                           zFract="0.25647136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.57063"
                           xFract="0.21686224"
                           y3="3.58497"
                           yFract="0.49498904"
                           z3="1.81205"
                           zFract="0.25019593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80854"
                           xFract="0.24971129"
                           y3="5.42797"
                           yFract="0.74945834"
                           z3="7.18569"
                           zFract="0.99215274"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23001"
                           xFract="0.99827215"
                           y3="3.54454"
                           yFract="0.48940673"
                           z3="3.64322"
                           zFract="0.50303182"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19778"
                           xFract="0.99382204"
                           y3="5.39966"
                           yFract="0.74554948"
                           z3="5.29522"
                           zFract="0.73112909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.99381"
                           xFract="0.27529215"
                           y3="3.56722"
                           yFract="0.49253824"
                           z3="5.40778"
                           zFract="0.74667064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73556"
                           xFract="0.23963469"
                           y3="5.5320"
                           yFract="0.76382212"
                           z3="3.67733"
                           zFract="0.5077415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60853"
                           xFract="0.49824205"
                           y3="0.06334"
                           yFract="0.00874557"
                           z3="0.07555"
                           zFract="0.01043145"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.86661"
                           xFract="0.53387604"
                           y3="1.95174"
                           yFract="0.2694834"
                           z3="1.85477"
                           zFract="0.25609442"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.24045"
                           xFract="0.72356681"
                           y3="0.02037"
                           yFract="0.00281256"
                           z3="1.76953"
                           zFract="0.24432504"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43813"
                           xFract="0.75086116"
                           y3="1.73728"
                           yFract="0.23987218"
                           z3="7.19236"
                           zFract="0.99307369"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51427"
                           xFract="0.48522725"
                           y3="0.10671"
                           yFract="0.01473381"
                           z3="3.68498"
                           zFract="0.50879776"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70504"
                           xFract="0.51156751"
                           y3="1.65862"
                           yFract="0.22901132"
                           z3="5.45035"
                           zFract="0.75254842"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46439"
                           xFract="0.75448697"
                           y3="7.19515"
                           yFract="0.99345891"
                           z3="5.4207"
                           zFract="0.74845454"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.55444"
                           xFract="0.76692048"
                           y3="1.8932"
                           yFract="0.26140058"
                           z3="3.69785"
                           zFract="0.51057477"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70214"
                           xFract="0.5111671"
                           y3="3.63917"
                           yFract="0.50247262"
                           z3="7.23737"
                           zFract="0.99928837"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61051"
                           xFract="0.49851543"
                           y3="5.30833"
                           yFract="0.73293923"
                           z3="1.86407"
                           zFract="0.25737851"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60729"
                           xFract="0.77421766"
                           y3="3.70833"
                           yFract="0.51202178"
                           z3="1.88461"
                           zFract="0.26021453"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.6455"
                           xFract="0.77949345"
                           y3="5.52936"
                           yFract="0.7634576"
                           z3="7.16366"
                           zFract="0.98911098"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.42077"
                           xFract="0.47231739"
                           y3="3.47199"
                           yFract="0.47938951"
                           z3="3.52078"
                           zFract="0.48612611"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54274"
                           xFract="0.4891582"
                           y3="5.56541"
                           yFract="0.76843515"
                           z3="5.50187"
                           zFract="0.75966196"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.58893"
                           xFract="0.77168263"
                           y3="3.71642"
                           yFract="0.51313879"
                           z3="5.38014"
                           zFract="0.74285429"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29071"
                           xFract="0.73050638"
                           y3="5.37252"
                           yFract="0.74180217"
                           z3="3.59801"
                           zFract="0.49678952"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;;s5;s4s8;s9;s2s6s10;s5s13;s8s9s12;s3s15;s4;s17;s2s17s18;s6;s7s8s18s19;s7s15s20s21;s5s14;s2s6s13s18s22;s12s15s20s22;s3s11s16;s2s10s13s18s24s26;s14s23;s8s11s15s16s18s22s24s26;s12s15s16s23s25s28;s6s13s14s20s24s25s28;s5s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.485">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00558"
                           xFract="0.00077045"
                           y3="0.04345"
                           yFract="0.00599929"
                           z3="7.18414"
                           zFract="0.99193872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11027"
                           xFract="0.98173924"
                           y3="1.64088"
                           yFract="0.2265619"
                           z3="1.86254"
                           zFract="0.25716725"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9510"
                           xFract="0.26938123"
                           y3="7.12939"
                           yFract="0.9843792"
                           z3="1.77792"
                           zFract="0.24548348"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89708"
                           xFract="0.26193631"
                           y3="1.81092"
                           yFract="0.2500399"
                           z3="0.02803"
                           zFract="0.0038702"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21568"
                           xFract="0.99629356"
                           y3="7.13404"
                           yFract="0.98502124"
                           z3="3.65062"
                           zFract="0.50405356"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19831"
                           xFract="0.99389522"
                           y3="1.96971"
                           yFract="0.27196458"
                           z3="5.45038"
                           zFract="0.75255256"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72961"
                           xFract="0.23881315"
                           y3="0.10416"
                           yFract="0.01438173"
                           z3="5.54573"
                           zFract="0.76571786"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66424"
                           xFract="0.2297873"
                           y3="1.69598"
                           yFract="0.23416975"
                           z3="3.55708"
                           zFract="0.49113817"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03555"
                           xFract="0.00490851"
                           y3="3.65949"
                           yFract="0.50527827"
                           z3="7.15964"
                           zFract="0.98855592"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2212"
                           xFract="0.99705572"
                           y3="5.46995"
                           yFract="0.75525466"
                           z3="1.85992"
                           zFract="0.2568055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.56459"
                           xFract="0.21602828"
                           y3="3.57649"
                           yFract="0.49381818"
                           z3="1.80069"
                           zFract="0.24862741"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80169"
                           xFract="0.24876549"
                           y3="5.42991"
                           yFract="0.7497262"
                           z3="7.19758"
                           zFract="0.99379443"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00249"
                           xFract="0.0003438"
                           y3="3.55048"
                           yFract="0.49022689"
                           z3="3.65089"
                           zFract="0.50409084"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18903"
                           xFract="0.9926139"
                           y3="5.39712"
                           yFract="0.74519877"
                           z3="5.29673"
                           zFract="0.73133758"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.00189"
                           xFract="0.27640778"
                           y3="3.56641"
                           yFract="0.4924264"
                           z3="5.39822"
                           zFract="0.74535065"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73093"
                           xFract="0.23899541"
                           y3="5.5298"
                           yFract="0.76351835"
                           z3="3.67021"
                           zFract="0.50675842"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60372"
                           xFract="0.49757792"
                           y3="0.06025"
                           yFract="0.00831892"
                           z3="0.06678"
                           zFract="0.00922054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.87787"
                           xFract="0.53543074"
                           y3="1.95055"
                           yFract="0.26931909"
                           z3="1.84668"
                           zFract="0.25497741"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.24242"
                           xFract="0.72383882"
                           y3="0.01951"
                           yFract="0.00269381"
                           z3="1.77191"
                           zFract="0.24465366"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42922"
                           xFract="0.74963093"
                           y3="1.73665"
                           yFract="0.23978519"
                           z3="7.19358"
                           zFract="0.99324213"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52185"
                           xFract="0.48627385"
                           y3="0.11406"
                           yFract="0.01574865"
                           z3="3.68195"
                           zFract="0.5083794"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70027"
                           xFract="0.5109089"
                           y3="1.67237"
                           yFract="0.23090983"
                           z3="5.45167"
                           zFract="0.75273068"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46251"
                           xFract="0.75422739"
                           y3="7.19548"
                           yFract="0.99350447"
                           z3="5.42601"
                           zFract="0.74918771"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.55142"
                           xFract="0.7665035"
                           y3="1.88054"
                           yFract="0.25965257"
                           z3="3.70168"
                           zFract="0.51110359"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70607"
                           xFract="0.51170973"
                           y3="3.63537"
                           yFract="0.50194794"
                           z3="7.23507"
                           zFract="0.9989708"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61274"
                           xFract="0.49882334"
                           y3="5.30879"
                           yFract="0.73300275"
                           z3="1.84955"
                           zFract="0.25537368"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60496"
                           xFract="0.77389595"
                           y3="3.70015"
                           yFract="0.51089234"
                           z3="1.88038"
                           zFract="0.25963048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.64542"
                           xFract="0.7794824"
                           y3="5.53249"
                           yFract="0.76388977"
                           z3="7.17182"
                           zFract="0.99023766"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.40973"
                           xFract="0.47079306"
                           y3="3.47354"
                           yFract="0.47960352"
                           z3="3.52167"
                           zFract="0.48624899"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53884"
                           xFract="0.48861971"
                           y3="5.56067"
                           yFract="0.76778068"
                           z3="5.49746"
                           zFract="0.75905306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.59341"
                           xFract="0.7723012"
                           y3="3.70663"
                           yFract="0.51178705"
                           z3="5.38024"
                           zFract="0.74286809"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30332"
                           xFract="0.73224749"
                           y3="5.38263"
                           yFract="0.74319809"
                           z3="3.59867"
                           zFract="0.49688065"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;;s5;s4s8;s9;s8s11;s5;s8s9s12s13;s3s13s15;s4;s17;s2s17s18;s6;s7s8s18s19;s7s15s20s21;s5s14;s2s6s18s22;s12s15s20s22;s3s11s16;s2s10s18s24s26;s14s23;s8s11s15s16s18s22s24s26;s12s15s16s23s25;s6s14s20s24s25s28;s5s10s14s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.486">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00941"
                           xFract="0.00129927"
                           y3="0.04325"
                           yFract="0.00597168"
                           z3="7.19213"
                           zFract="0.99304193"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11134"
                           xFract="0.98188698"
                           y3="1.63832"
                           yFract="0.22620843"
                           z3="1.85795"
                           zFract="0.2565335"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94496"
                           xFract="0.26854726"
                           y3="7.13407"
                           yFract="0.98502539"
                           z3="1.77701"
                           zFract="0.24535783"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89609"
                           xFract="0.26179962"
                           y3="1.80881"
                           yFract="0.24974857"
                           z3="0.03692"
                           zFract="0.00509767"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21526"
                           xFract="0.99623557"
                           y3="7.12839"
                           yFract="0.98424113"
                           z3="3.65433"
                           zFract="0.50456581"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20005"
                           xFract="0.99413547"
                           y3="1.97652"
                           yFract="0.27290486"
                           z3="5.46212"
                           zFract="0.75417355"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7286"
                           xFract="0.2386737"
                           y3="0.10676"
                           yFract="0.01474072"
                           z3="5.54215"
                           zFract="0.76522356"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65584"
                           xFract="0.22862748"
                           y3="1.70858"
                           yFract="0.23590947"
                           z3="3.55868"
                           zFract="0.49135909"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03759"
                           xFract="0.00519018"
                           y3="3.6581"
                           yFract="0.50508635"
                           z3="7.16165"
                           zFract="0.98883345"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23029"
                           xFract="0.99831081"
                           y3="5.47122"
                           yFract="0.75543001"
                           z3="1.86197"
                           zFract="0.25708855"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.5597"
                           xFract="0.2153531"
                           y3="3.56793"
                           yFract="0.49263627"
                           z3="1.78906"
                           zFract="0.24702162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79453"
                           xFract="0.24777688"
                           y3="5.43159"
                           yFract="0.74995816"
                           z3="7.20993"
                           zFract="0.99549964"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01869"
                           xFract="0.00258059"
                           y3="3.55752"
                           yFract="0.49119892"
                           z3="3.65825"
                           zFract="0.50510706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18136"
                           xFract="0.99155488"
                           y3="5.39497"
                           yFract="0.74490192"
                           z3="5.29906"
                           zFract="0.73165929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.0090"
                           xFract="0.27738948"
                           y3="3.5657"
                           yFract="0.49232837"
                           z3="5.38906"
                           zFract="0.7440859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72742"
                           xFract="0.23851077"
                           y3="5.52662"
                           yFract="0.76307928"
                           z3="3.66286"
                           zFract="0.50574358"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59902"
                           xFract="0.49692897"
                           y3="0.05632"
                           yFract="0.00777629"
                           z3="0.05727"
                           zFract="0.00790746"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88775"
                           xFract="0.53679491"
                           y3="1.94885"
                           yFract="0.26908437"
                           z3="1.83791"
                           zFract="0.2537665"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.24563"
                           xFract="0.72428203"
                           y3="0.01763"
                           yFract="0.00243423"
                           z3="1.77525"
                           zFract="0.24511482"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42061"
                           xFract="0.74844212"
                           y3="1.73693"
                           yFract="0.23982385"
                           z3="7.19491"
                           zFract="0.99342577"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53029"
                           xFract="0.48743919"
                           y3="0.1207"
                           yFract="0.01666546"
                           z3="3.6783"
                           zFract="0.50787543"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69514"
                           xFract="0.51020059"
                           y3="1.68771"
                           yFract="0.23302788"
                           z3="5.45291"
                           zFract="0.75290189"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46044"
                           xFract="0.75394158"
                           y3="7.19614"
                           yFract="0.9935956"
                           z3="5.4309"
                           zFract="0.74986289"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.5470"
                           xFract="0.76589322"
                           y3="1.86683"
                           yFract="0.25775959"
                           z3="3.70538"
                           zFract="0.51161446"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71022"
                           xFract="0.51228273"
                           y3="3.63171"
                           yFract="0.50144259"
                           z3="7.23266"
                           zFract="0.99863804"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61477"
                           xFract="0.49910363"
                           y3="5.30935"
                           yFract="0.73308007"
                           z3="1.83439"
                           zFract="0.25328049"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60183"
                           xFract="0.77346378"
                           y3="3.69137"
                           yFract="0.50968005"
                           z3="1.87508"
                           zFract="0.25889869"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.64365"
                           xFract="0.77923801"
                           y3="5.53477"
                           yFract="0.76420458"
                           z3="7.18086"
                           zFract="0.99148584"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.39962"
                           xFract="0.46939713"
                           y3="3.4761"
                           yFract="0.47995699"
                           z3="3.52327"
                           zFract="0.48646991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53557"
                           xFract="0.48816821"
                           y3="5.55529"
                           yFract="0.76703784"
                           z3="5.49253"
                           zFract="0.75837236"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5952"
                           xFract="0.77254835"
                           y3="3.6964"
                           yFract="0.51037456"
                           z3="5.38102"
                           zFract="0.74297579"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31604"
                           xFract="0.73400378"
                           y3="5.39344"
                           yFract="0.74469066"
                           z3="3.59966"
                           zFract="0.49701734"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;;s5;s4s8;s9;s8s11;s5;s8s9s12s13;s3s13s15;s4;s4s17;s2s17s18;s6;s7s8s18s19;s7s15s20s21;s5s14;s2s6s18s19s21s22;s12s15s20s22;s3s16;s2s10s18s24s26;s14s23;s8s11s15s16s18s22s24s26;s12s15s16s23s25;s6s14s20s24s25s28;s5s10s14s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.487">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01356"
                           xFract="0.00187228"
                           y3="0.04318"
                           yFract="0.00596201"
                           z3="7.20082"
                           zFract="0.99424179"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11309"
                           xFract="0.98212861"
                           y3="1.63611"
                           yFract="0.22590329"
                           z3="1.85257"
                           zFract="0.25579066"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.93792"
                           xFract="0.26757523"
                           y3="7.13961"
                           yFract="0.98579031"
                           z3="1.77634"
                           zFract="0.24526532"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89461"
                           xFract="0.26159527"
                           y3="1.80724"
                           yFract="0.24953179"
                           z3="0.04632"
                           zFract="0.00639556"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21429"
                           xFract="0.99610164"
                           y3="7.12385"
                           yFract="0.98361428"
                           z3="3.65775"
                           zFract="0.50503802"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20292"
                           xFract="0.99453174"
                           y3="1.98162"
                           yFract="0.27360903"
                           z3="5.4743"
                           zFract="0.75585528"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7278"
                           xFract="0.23856324"
                           y3="0.10895"
                           yFract="0.0150431"
                           z3="5.53764"
                           zFract="0.76460085"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6479"
                           xFract="0.22753118"
                           y3="1.72142"
                           yFract="0.23768233"
                           z3="3.56043"
                           zFract="0.49160072"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03962"
                           xFract="0.00547047"
                           y3="3.65651"
                           yFract="0.50486681"
                           z3="7.16425"
                           zFract="0.98919244"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23958"
                           xFract="0.99959351"
                           y3="5.47297"
                           yFract="0.75567164"
                           z3="1.86361"
                           zFract="0.25731499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.55604"
                           xFract="0.21484775"
                           y3="3.55936"
                           yFract="0.49145298"
                           z3="1.77727"
                           zFract="0.24539373"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78717"
                           xFract="0.24676066"
                           y3="5.43298"
                           yFract="0.75015009"
                           z3="7.22255"
                           zFract="0.99724212"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03577"
                           xFract="0.00493889"
                           y3="3.56551"
                           yFract="0.49230213"
                           z3="3.66519"
                           zFract="0.50606529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17488"
                           xFract="0.99066016"
                           y3="5.39324"
                           yFract="0.74466305"
                           z3="5.30229"
                           zFract="0.73210527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.01498"
                           xFract="0.27821516"
                           y3="3.56514"
                           yFract="0.49225104"
                           z3="5.38053"
                           zFract="0.74290814"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72513"
                           xFract="0.23819459"
                           y3="5.52251"
                           yFract="0.7625118"
                           z3="3.65534"
                           zFract="0.50470527"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59448"
                           xFract="0.49630212"
                           y3="0.05156"
                           yFract="0.00711907"
                           z3="0.04713"
                           zFract="0.0065074"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89609"
                           xFract="0.53794644"
                           y3="1.94669"
                           yFract="0.26878613"
                           z3="1.82864"
                           zFract="0.25248656"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.25002"
                           xFract="0.72488817"
                           y3="0.01472"
                           yFract="0.00203244"
                           z3="1.77947"
                           zFract="0.24569749"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41245"
                           xFract="0.74731544"
                           y3="1.73805"
                           yFract="0.23997849"
                           z3="7.19628"
                           zFract="0.99361493"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53943"
                           xFract="0.48870118"
                           y3="0.12661"
                           yFract="0.01748147"
                           z3="3.67409"
                           zFract="0.50729414"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68967"
                           xFract="0.50944533"
                           y3="1.70444"
                           yFract="0.23533785"
                           z3="5.45405"
                           zFract="0.75305929"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4582"
                           xFract="0.7536323"
                           y3="7.19713"
                           yFract="0.9937323"
                           z3="5.43537"
                           zFract="0.75048008"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54135"
                           xFract="0.7651131"
                           y3="1.85226"
                           yFract="0.25574786"
                           z3="3.70891"
                           zFract="0.51210186"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71453"
                           xFract="0.51287783"
                           y3="3.62824"
                           yFract="0.50096348"
                           z3="7.23014"
                           zFract="0.9982901"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61664"
                           xFract="0.49936182"
                           y3="5.31002"
                           yFract="0.73317258"
                           z3="1.81877"
                           zFract="0.25112378"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59803"
                           xFract="0.7729391"
                           y3="3.68214"
                           yFract="0.50840563"
                           z3="1.86887"
                           zFract="0.25804126"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.64023"
                           xFract="0.7787658"
                           y3="5.53616"
                           yFract="0.7643965"
                           z3="7.1907"
                           zFract="0.99284448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.39061"
                           xFract="0.46815309"
                           y3="3.47966"
                           yFract="0.48044853"
                           z3="3.52536"
                           zFract="0.48675848"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53295"
                           xFract="0.48780646"
                           y3="5.54934"
                           yFract="0.76621631"
                           z3="5.48711"
                           zFract="0.757624"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.59425"
                           xFract="0.77241718"
                           y3="3.68588"
                           yFract="0.50892203"
                           z3="5.38244"
                           zFract="0.74317186"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32871"
                           xFract="0.73575317"
                           y3="5.40477"
                           yFract="0.74625503"
                           z3="3.60089"
                           zFract="0.49718717"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;;s5;s4s8;s9;s8s11;s5;s8s9s12s13;s3s13s15;s4;s4s17;s2s17s18;s6;s7s8s18s19;s7s15s20s21;s5s14;s2s6s18s19s21s22;s12s15s20s22;s3s16;s2s10s18s24s26;s14s23;s8s11s15s16s18s22s26;s12s15s16s23s25;s6s14s20s24s25s28;s5s10s14s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.488">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01798"
                           xFract="0.00248256"
                           y3="0.04322"
                           yFract="0.00596753"
                           z3="7.21009"
                           zFract="0.99552173"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11545"
                           xFract="0.98245446"
                           y3="1.63429"
                           yFract="0.225652"
                           z3="1.8465"
                           zFract="0.25495256"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.93001"
                           xFract="0.26648307"
                           y3="7.14598"
                           yFract="0.98666984"
                           z3="1.77596"
                           zFract="0.24521286"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89265"
                           xFract="0.26132464"
                           y3="1.8062"
                           yFract="0.2493882"
                           z3="0.05608"
                           zFract="0.00774316"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21283"
                           xFract="0.99590005"
                           y3="7.12055"
                           yFract="0.98315863"
                           z3="3.66086"
                           zFract="0.50546743"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20693"
                           xFract="0.99508541"
                           y3="1.98491"
                           yFract="0.2740633"
                           z3="5.48677"
                           zFract="0.75757705"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72724"
                           xFract="0.23848592"
                           y3="0.11071"
                           yFract="0.01528611"
                           z3="5.53223"
                           zFract="0.76385387"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64052"
                           xFract="0.22651219"
                           y3="1.73428"
                           yFract="0.23945796"
                           z3="3.56234"
                           zFract="0.49186444"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04158"
                           xFract="0.00574109"
                           y3="3.6548"
                           yFract="0.50463071"
                           z3="7.1674"
                           zFract="0.98962737"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00641"
                           xFract="0.00088505"
                           y3="5.4751"
                           yFract="0.75596574"
                           z3="1.86481"
                           zFract="0.25748068"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.5537"
                           xFract="0.21452466"
                           y3="3.55087"
                           yFract="0.49028074"
                           z3="1.76549"
                           zFract="0.24376723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77971"
                           xFract="0.24573063"
                           y3="5.43406"
                           yFract="0.75029921"
                           z3="7.23524"
                           zFract="0.99899427"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05339"
                           xFract="0.00737174"
                           y3="3.57432"
                           yFract="0.49351856"
                           z3="3.67162"
                           zFract="0.5069531"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16967"
                           xFract="0.9899408"
                           y3="5.39195"
                           yFract="0.74448493"
                           z3="5.30645"
                           zFract="0.73267966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.01968"
                           xFract="0.27886411"
                           y3="3.56478"
                           yFract="0.49220134"
                           z3="5.37287"
                           zFract="0.74185049"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72412"
                           xFract="0.23805513"
                           y3="5.51755"
                           yFract="0.76182695"
                           z3="3.64774"
                           zFract="0.50365591"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59017"
                           xFract="0.49570702"
                           y3="0.0460"
                           yFract="0.00635138"
                           z3="0.03649"
                           zFract="0.0050383"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90272"
                           xFract="0.53886187"
                           y3="1.94411"
                           yFract="0.2684299"
                           z3="1.81906"
                           zFract="0.25116382"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.25554"
                           xFract="0.72565034"
                           y3="0.0108"
                           yFract="0.00149119"
                           z3="1.78446"
                           zFract="0.24638648"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40486"
                           xFract="0.74626746"
                           y3="1.73996"
                           yFract="0.24024221"
                           z3="7.19766"
                           zFract="0.99380547"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54912"
                           xFract="0.49003911"
                           y3="0.13179"
                           yFract="0.01819669"
                           z3="3.6694"
                           zFract="0.50664658"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68392"
                           xFract="0.5086514"
                           y3="1.72235"
                           yFract="0.23781074"
                           z3="5.45503"
                           zFract="0.7531946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45576"
                           xFract="0.7532954"
                           y3="7.19846"
                           yFract="0.99391593"
                           z3="5.43945"
                           zFract="0.75104342"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53471"
                           xFract="0.76419629"
                           y3="1.83708"
                           yFract="0.2536519"
                           z3="3.71223"
                           zFract="0.51256026"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71892"
                           xFract="0.51348397"
                           y3="3.62502"
                           yFract="0.50051888"
                           z3="7.22749"
                           zFract="0.9979242"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61835"
                           xFract="0.49959793"
                           y3="5.31079"
                           yFract="0.7332789"
                           z3="1.80287"
                           zFract="0.24892841"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5937"
                           xFract="0.77234124"
                           y3="3.67264"
                           yFract="0.50709394"
                           z3="1.86195"
                           zFract="0.25708579"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.63519"
                           xFract="0.77806991"
                           y3="5.53663"
                           yFract="0.76446139"
                           z3="7.20124"
                           zFract="0.99429978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3829"
                           xFract="0.46708855"
                           y3="3.48415"
                           yFract="0.48106848"
                           z3="3.52769"
                           zFract="0.48708019"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53096"
                           xFract="0.48753169"
                           y3="5.54286"
                           yFract="0.76532159"
                           z3="5.48126"
                           zFract="0.75681627"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.59054"
                           xFract="0.77190493"
                           y3="3.6752"
                           yFract="0.5074474"
                           z3="5.38442"
                           zFract="0.74344524"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34117"
                           xFract="0.73747357"
                           y3="5.41644"
                           yFract="0.74786635"
                           z3="3.60226"
                           zFract="0.49737633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;;s3;s4s8s10;s9;s8s10s11;s5;s8s9s12s13;s3s10s13s15;s4;s4s17;s2s17s18;s6;s7s8s18s19;s7s15s20s21;s5s14;s2s6s18s19s21s22;s12s15s20s22;s3s16;s2s18s24s26;s14s23;s8s11s15s16s18s22s26;s12s15s16s23s25;s6s14s20s24s25s28;s5s14s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.489">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02257"
                           xFract="0.00311632"
                           y3="0.04336"
                           yFract="0.00598686"
                           z3="7.21979"
                           zFract="0.99686104"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11836"
                           xFract="0.98285625"
                           y3="1.63291"
                           yFract="0.22546146"
                           z3="1.83989"
                           zFract="0.25403989"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92139"
                           xFract="0.26529287"
                           y3="7.15317"
                           yFract="0.98766259"
                           z3="1.77594"
                           zFract="0.2452101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89028"
                           xFract="0.26099741"
                           y3="1.80564"
                           yFract="0.24931088"
                           z3="0.06605"
                           zFract="0.00911975"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21093"
                           xFract="0.99563771"
                           y3="7.11856"
                           yFract="0.98288387"
                           z3="3.66367"
                           zFract="0.50585542"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2120"
                           xFract="0.99578545"
                           y3="1.98634"
                           yFract="0.27426074"
                           z3="5.49936"
                           zFract="0.7593154"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72691"
                           xFract="0.23844036"
                           y3="0.11204"
                           yFract="0.01546975"
                           z3="5.52597"
                           zFract="0.76298953"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63379"
                           xFract="0.22558296"
                           y3="1.7469"
                           yFract="0.24120044"
                           z3="3.56438"
                           zFract="0.49214611"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04337"
                           xFract="0.00598824"
                           y3="3.65303"
                           yFract="0.50438632"
                           z3="7.17103"
                           zFract="0.99012858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01564"
                           xFract="0.00215947"
                           y3="5.4775"
                           yFract="0.75629711"
                           z3="1.86555"
                           zFract="0.25758285"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.55274"
                           xFract="0.21439211"
                           y3="3.54255"
                           yFract="0.48913197"
                           z3="1.75389"
                           zFract="0.24216558"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77226"
                           xFract="0.24470199"
                           y3="5.43483"
                           yFract="0.75040552"
                           z3="0.00527"
                           zFract="0.00072765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07117"
                           xFract="0.00982668"
                           y3="3.5838"
                           yFract="0.49482749"
                           z3="3.67746"
                           zFract="0.50775945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16575"
                           xFract="0.98939955"
                           y3="5.39112"
                           yFract="0.74437033"
                           z3="5.31158"
                           zFract="0.73338797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.02298"
                           xFract="0.27931975"
                           y3="3.56466"
                           yFract="0.49218477"
                           z3="5.36631"
                           zFract="0.74094473"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72445"
                           xFract="0.2381007"
                           y3="5.51184"
                           yFract="0.76103856"
                           z3="3.64014"
                           zFract="0.50260655"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58613"
                           xFract="0.4951492"
                           y3="0.03971"
                           yFract="0.0054829"
                           z3="0.02546"
                           zFract="0.00351535"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90751"
                           xFract="0.53952324"
                           y3="1.94115"
                           yFract="0.2680212"
                           z3="1.80937"
                           zFract="0.24982589"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.2621"
                           xFract="0.7265561"
                           y3="0.00592"
                           yFract="0.00081739"
                           z3="1.79012"
                           zFract="0.24716798"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39799"
                           xFract="0.7453189"
                           y3="1.74256"
                           yFract="0.2406012"
                           z3="7.19898"
                           zFract="0.99398773"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55918"
                           xFract="0.49142813"
                           y3="0.13622"
                           yFract="0.01880836"
                           z3="3.66429"
                           zFract="0.50594102"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67795"
                           xFract="0.50782711"
                           y3="1.74118"
                           yFract="0.24041066"
                           z3="5.45583"
                           zFract="0.75330506"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45315"
                           xFract="0.75293503"
                           y3="7.20012"
                           yFract="0.99414514"
                           z3="5.44317"
                           zFract="0.75155705"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52727"
                           xFract="0.76316903"
                           y3="1.8215"
                           yFract="0.25150072"
                           z3="3.71532"
                           zFract="0.51298691"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72331"
                           xFract="0.51409012"
                           y3="3.62212"
                           yFract="0.50011847"
                           z3="7.22473"
                           zFract="0.99754312"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61994"
                           xFract="0.49981747"
                           y3="5.31168"
                           yFract="0.73340178"
                           z3="1.7869"
                           zFract="0.24672338"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58899"
                           xFract="0.77169092"
                           y3="3.66305"
                           yFract="0.50576981"
                           z3="1.85451"
                           zFract="0.25605852"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.62862"
                           xFract="0.77716277"
                           y3="5.53618"
                           yFract="0.76439926"
                           z3="7.21236"
                           zFract="0.99583515"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.37666"
                           xFract="0.46622697"
                           y3="3.48953"
                           yFract="0.48181131"
                           z3="3.53002"
                           zFract="0.48740191"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52961"
                           xFract="0.4873453"
                           y3="5.53594"
                           yFract="0.76436612"
                           z3="5.47501"
                           zFract="0.75595331"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.58415"
                           xFract="0.77102264"
                           y3="3.66451"
                           yFract="0.5059714"
                           z3="5.38687"
                           zFract="0.74378352"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35326"
                           xFract="0.73914287"
                           y3="5.42823"
                           yFract="0.74949424"
                           z3="3.60369"
                           zFract="0.49757377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;;s3;s4s8s10;s3s10s11;s8s10s11;s5;s8s9s13;s3s10s13s15;s4;s4s17;s2s17s18;s6;s7s8s18s19;s7s15s20s21;s5s14;s2s6s18s19s21s22;s15s20s22;s3s12s16;s2s18s24s26;s14s23;s8s11s15s16s18s22s26;s15s16s23s25;s6s14s20s24s25s28;s5s14s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.490">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02724"
                           xFract="0.00376112"
                           y3="0.04356"
                           yFract="0.00601448"
                           z3="7.22975"
                           zFract="0.99823625"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12174"
                           xFract="0.98332294"
                           y3="1.63202"
                           yFract="0.22533857"
                           z3="1.83287"
                           zFract="0.25307061"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91223"
                           xFract="0.26402812"
                           y3="7.16112"
                           yFract="0.98876027"
                           z3="1.77632"
                           zFract="0.24526256"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88756"
                           xFract="0.26062185"
                           y3="1.80551"
                           yFract="0.24929293"
                           z3="0.07604"
                           zFract="0.0104991"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20868"
                           xFract="0.99532704"
                           y3="7.11795"
                           yFract="0.98279964"
                           z3="3.66615"
                           zFract="0.50619784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21806"
                           xFract="0.99662217"
                           y3="1.98588"
                           yFract="0.27419723"
                           z3="5.51185"
                           zFract="0.76103994"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72682"
                           xFract="0.23842793"
                           y3="0.11291"
                           yFract="0.01558987"
                           z3="5.51896"
                           zFract="0.76202164"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62781"
                           xFract="0.22475728"
                           y3="1.75904"
                           yFract="0.24287665"
                           z3="3.56652"
                           zFract="0.49244159"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04489"
                           xFract="0.00619812"
                           y3="3.65127"
                           yFract="0.50414331"
                           z3="7.17507"
                           zFract="0.9906864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02458"
                           xFract="0.00339384"
                           y3="5.48007"
                           yFract="0.75665196"
                           z3="1.86582"
                           zFract="0.25762013"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.55324"
                           xFract="0.21446115"
                           y3="3.53453"
                           yFract="0.48802462"
                           z3="1.74266"
                           zFract="0.24061501"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76494"
                           xFract="0.24369129"
                           y3="5.43528"
                           yFract="0.75046765"
                           z3="0.01749"
                           zFract="0.0024149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08874"
                           xFract="0.01225263"
                           y3="3.59379"
                           yFract="0.49620685"
                           z3="3.68268"
                           zFract="0.50848019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16315"
                           xFract="0.98904056"
                           y3="5.39073"
                           yFract="0.74431648"
                           z3="5.31769"
                           zFract="0.7342316"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.02473"
                           xFract="0.27956138"
                           y3="3.56485"
                           yFract="0.492211"
                           z3="5.36105"
                           zFract="0.74021847"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72615"
                           xFract="0.23833542"
                           y3="5.50551"
                           yFract="0.76016455"
                           z3="3.63262"
                           zFract="0.50156824"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5824"
                           xFract="0.49463419"
                           y3="0.03276"
                           yFract="0.00452328"
                           z3="0.01421"
                           zFract="0.00196202"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91033"
                           xFract="0.53991261"
                           y3="1.93783"
                           yFract="0.2675628"
                           z3="1.79978"
                           zFract="0.24850177"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.2696"
                           xFract="0.72759165"
                           y3="0.00016"
                           yFract="0.00002209"
                           z3="1.7963"
                           zFract="0.24802127"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39195"
                           xFract="0.74448493"
                           y3="1.74576"
                           yFract="0.24104304"
                           z3="7.20018"
                           zFract="0.99415342"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56942"
                           xFract="0.492842"
                           y3="0.13992"
                           yFract="0.01931923"
                           z3="3.65887"
                           zFract="0.50519266"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67181"
                           xFract="0.50697933"
                           y3="1.76061"
                           yFract="0.24309343"
                           z3="5.45642"
                           zFract="0.75338653"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45037"
                           xFract="0.75255118"
                           y3="7.20209"
                           yFract="0.99441714"
                           z3="5.44657"
                           zFract="0.7520265"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51928"
                           xFract="0.76206582"
                           y3="1.8058"
                           yFract="0.24933297"
                           z3="3.71811"
                           zFract="0.51337213"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72761"
                           xFract="0.51468383"
                           y3="3.6196"
                           yFract="0.49977052"
                           z3="7.22185"
                           zFract="0.99714547"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62139"
                           xFract="0.50001767"
                           y3="5.31269"
                           yFract="0.73354124"
                           z3="1.77106"
                           zFract="0.2445363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58405"
                           xFract="0.77100884"
                           y3="3.65355"
                           yFract="0.50445811"
                           z3="1.84676"
                           zFract="0.25498845"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.62063"
                           xFract="0.77605956"
                           y3="5.53482"
                           yFract="0.76421148"
                           z3="7.2239"
                           zFract="0.99742852"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.37207"
                           xFract="0.46559321"
                           y3="3.49574"
                           yFract="0.48266875"
                           z3="3.53213"
                           zFract="0.48769324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52887"
                           xFract="0.48724312"
                           y3="5.52864"
                           yFract="0.76335819"
                           z3="5.46844"
                           zFract="0.75504617"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57524"
                           xFract="0.76979241"
                           y3="3.65394"
                           yFract="0.50451196"
                           z3="5.38968"
                           zFract="0.74417151"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36482"
                           xFract="0.740739"
                           y3="5.43991"
                           yFract="0.75110693"
                           z3="3.6051"
                           zFract="0.49776846"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;;s3;s4s8s10;s3s10s11;s8s10s11;s5;s8s9s13;s3s10s13s15;s4;s4s17;s2s17s18;s6;s7s8s18s19;s7s15s20s21;s5s14;s2s6s18s19s21s22;s15s20s22;s3s12s16;s2s18s24s26;s14s23;s8s11s15s16s18s22s26;s15s16s23s25;s6s14s20s22s24s25s28;s5s14s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.491">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03189"
                           xFract="0.00440316"
                           y3="0.04376"
                           yFract="0.00604209"
                           z3="7.23978"
                           zFract="0.99962113"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12549"
                           xFract="0.98384072"
                           y3="1.63165"
                           yFract="0.22528748"
                           z3="1.82562"
                           zFract="0.25206958"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90272"
                           xFract="0.26271504"
                           y3="7.16976"
                           yFract="0.98995323"
                           z3="1.77714"
                           zFract="0.24537578"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88457"
                           xFract="0.26020901"
                           y3="1.80575"
                           yFract="0.24932606"
                           z3="0.08586"
                           zFract="0.01185498"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20619"
                           xFract="0.99498324"
                           y3="7.11873"
                           yFract="0.98290734"
                           z3="3.66831"
                           zFract="0.50649608"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22498"
                           xFract="0.99757764"
                           y3="1.98359"
                           yFract="0.27388104"
                           z3="5.52406"
                           zFract="0.76272581"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72698"
                           xFract="0.23845002"
                           y3="0.11331"
                           yFract="0.0156451"
                           z3="5.51127"
                           zFract="0.76095985"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62267"
                           xFract="0.22404758"
                           y3="1.7705"
                           yFract="0.24445898"
                           z3="3.56874"
                           zFract="0.49274811"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04605"
                           xFract="0.00635828"
                           y3="3.64958"
                           yFract="0.50390996"
                           z3="7.17943"
                           zFract="0.9912884"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03308"
                           xFract="0.00456747"
                           y3="5.4827"
                           yFract="0.7570151"
                           z3="1.86563"
                           zFract="0.2575939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.5552"
                           xFract="0.21473177"
                           y3="3.5269"
                           yFract="0.48697112"
                           z3="1.73199"
                           zFract="0.23914177"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75787"
                           xFract="0.24271511"
                           y3="5.43541"
                           yFract="0.7504856"
                           z3="0.02917"
                           zFract="0.0040276"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1057"
                           xFract="0.01459436"
                           y3="3.60413"
                           yFract="0.49763453"
                           z3="3.68724"
                           zFract="0.50910981"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16184"
                           xFract="0.98885968"
                           y3="5.39076"
                           yFract="0.74432063"
                           z3="5.32477"
                           zFract="0.73520916"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.02486"
                           xFract="0.27957933"
                           y3="3.56539"
                           yFract="0.49228556"
                           z3="5.35727"
                           zFract="0.73969655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72921"
                           xFract="0.23875792"
                           y3="5.49873"
                           yFract="0.75922841"
                           z3="3.62528"
                           zFract="0.50055478"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57903"
                           xFract="0.49416888"
                           y3="0.02526"
                           yFract="0.00348773"
                           z3="0.00288"
                           zFract="0.00039765"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.91111"
                           xFract="0.5400203"
                           y3="1.93415"
                           yFract="0.26705469"
                           z3="1.7905"
                           zFract="0.24722044"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27793"
                           xFract="0.7287418"
                           y3="7.23617"
                           yFract="0.99912268"
                           z3="1.80287"
                           zFract="0.24892841"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38685"
                           xFract="0.74378076"
                           y3="1.74944"
                           yFract="0.24155115"
                           z3="7.2012"
                           zFract="0.99429425"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57963"
                           xFract="0.49425173"
                           y3="0.14288"
                           yFract="0.01972793"
                           z3="3.65322"
                           zFract="0.50441255"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66559"
                           xFract="0.50612052"
                           y3="1.78034"
                           yFract="0.24581762"
                           z3="5.45676"
                           zFract="0.75343347"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44746"
                           xFract="0.75214939"
                           y3="7.20435"
                           yFract="0.99472919"
                           z3="5.44972"
                           zFract="0.75246143"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51094"
                           xFract="0.76091429"
                           y3="1.79024"
                           yFract="0.24718455"
                           z3="3.72059"
                           zFract="0.51371456"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73172"
                           xFract="0.51525131"
                           y3="3.61751"
                           yFract="0.49948195"
                           z3="7.21887"
                           zFract="0.99673401"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62272"
                           xFract="0.50020131"
                           y3="5.31383"
                           yFract="0.73369864"
                           z3="1.75556"
                           zFract="0.24239616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57903"
                           xFract="0.77031571"
                           y3="3.64431"
                           yFract="0.50318232"
                           z3="1.8389"
                           zFract="0.2539032"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.61136"
                           xFract="0.77477962"
                           y3="5.5326"
                           yFract="0.76390496"
                           z3="7.23571"
                           zFract="0.99905917"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.36923"
                           xFract="0.46520108"
                           y3="3.50269"
                           yFract="0.48362836"
                           z3="3.53382"
                           zFract="0.48792658"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52873"
                           xFract="0.48722379"
                           y3="5.52107"
                           yFract="0.76231297"
                           z3="5.46159"
                           zFract="0.75410037"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.56403"
                           xFract="0.76824461"
                           y3="3.64366"
                           yFract="0.50309257"
                           z3="5.39274"
                           zFract="0.74459401"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37571"
                           xFract="0.74224262"
                           y3="5.45127"
                           yFract="0.75267545"
                           z3="3.60644"
                           zFract="0.49795348"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;;s3;s4s8s10;s3s10s11;s8s10s11;s5;s8s13;s3s10s13s15;s4;s4s17;s5;s6;s7s8s18;s7s15s20s21;s5s14;s2s6s18s21s22;s15s20s22;s3s12s16s19;s2s18s24s26;s14s23s25;s8s11s15s16s18s22s26;s15s16s23s25;s6s14s20s22s24s25s28;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.492">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03642"
                           xFract="0.00502863"
                           y3="0.0439"
                           yFract="0.00606142"
                           z3="0.00716"
                           zFract="0.00098861"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12953"
                           xFract="0.98439853"
                           y3="1.63184"
                           yFract="0.22531372"
                           z3="1.81829"
                           zFract="0.2510575"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89305"
                           xFract="0.26137987"
                           y3="7.1790"
                           yFract="0.99122902"
                           z3="1.77844"
                           zFract="0.24555528"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88139"
                           xFract="0.25976994"
                           y3="1.80624"
                           yFract="0.24939372"
                           z3="0.09531"
                           zFract="0.01315978"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20358"
                           xFract="0.99462287"
                           y3="7.12087"
                           yFract="0.98320282"
                           z3="3.67015"
                           zFract="0.50675013"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23263"
                           xFract="0.9986339"
                           y3="1.97955"
                           yFract="0.27332322"
                           z3="5.5358"
                           zFract="0.76434679"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7274"
                           xFract="0.23850801"
                           y3="0.11325"
                           yFract="0.01563681"
                           z3="5.50302"
                           zFract="0.75982075"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61845"
                           xFract="0.22346491"
                           y3="1.78107"
                           yFract="0.24591841"
                           z3="3.5710"
                           zFract="0.49306015"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04676"
                           xFract="0.00645631"
                           y3="3.64802"
                           yFract="0.50369457"
                           z3="7.1840"
                           zFract="0.99191939"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04097"
                           xFract="0.00565687"
                           y3="5.48528"
                           yFract="0.75737133"
                           z3="1.8650"
                           zFract="0.25750691"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.55865"
                           xFract="0.21520812"
                           y3="3.5198"
                           yFract="0.4859908"
                           z3="1.72208"
                           zFract="0.23777346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75117"
                           xFract="0.24179002"
                           y3="5.43524"
                           yFract="0.75046213"
                           z3="0.0401"
                           zFract="0.00553674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.1217"
                           xFract="0.01680353"
                           y3="3.61467"
                           yFract="0.49908982"
                           z3="3.69114"
                           zFract="0.50964829"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16176"
                           xFract="0.98884864"
                           y3="5.39119"
                           yFract="0.74438"
                           z3="5.33279"
                           zFract="0.73631651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.0233"
                           xFract="0.27936393"
                           y3="3.56633"
                           yFract="0.49241535"
                           z3="5.35508"
                           zFract="0.73939417"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73359"
                           xFract="0.23936269"
                           y3="5.49166"
                           yFract="0.75825223"
                           z3="3.61819"
                           zFract="0.49957584"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57603"
                           xFract="0.49375466"
                           y3="0.01733"
                           yFract="0.00239281"
                           z3="7.23415"
                           zFract="0.99884377"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90981"
                           xFract="0.53984081"
                           y3="1.93013"
                           yFract="0.26649963"
                           z3="1.78169"
                           zFract="0.24600402"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.28694"
                           xFract="0.72998584"
                           y3="7.22902"
                           yFract="0.99813546"
                           z3="1.80966"
                           zFract="0.24986593"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38278"
                           xFract="0.7432188"
                           y3="1.75346"
                           yFract="0.2421062"
                           z3="7.20201"
                           zFract="0.99440609"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58964"
                           xFract="0.49563384"
                           y3="0.1451"
                           yFract="0.02003445"
                           z3="3.64744"
                           zFract="0.50361449"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65934"
                           xFract="0.50525756"
                           y3="1.80003"
                           yFract="0.24853628"
                           z3="5.45684"
                           zFract="0.75344452"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44443"
                           xFract="0.75173103"
                           y3="7.20684"
                           yFract="0.99507299"
                           z3="5.45266"
                           zFract="0.75286737"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50249"
                           xFract="0.75974757"
                           y3="1.77508"
                           yFract="0.24509135"
                           z3="3.72271"
                           zFract="0.51400727"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73556"
                           xFract="0.51578151"
                           y3="3.6159"
                           yFract="0.49925965"
                           z3="7.21584"
                           zFract="0.99631565"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62393"
                           xFract="0.50036838"
                           y3="5.31511"
                           yFract="0.73387537"
                           z3="1.74059"
                           zFract="0.2403292"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57403"
                           xFract="0.76962534"
                           y3="3.63547"
                           yFract="0.50196175"
                           z3="1.8311"
                           zFract="0.25282622"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.60098"
                           xFract="0.77334642"
                           y3="5.52956"
                           yFract="0.76348522"
                           z3="0.00507"
                           zFract="0.00070003"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.36824"
                           xFract="0.46506439"
                           y3="3.51028"
                           yFract="0.48467634"
                           z3="3.53492"
                           zFract="0.48807847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52918"
                           xFract="0.48728592"
                           y3="5.51329"
                           yFract="0.76123876"
                           z3="5.45454"
                           zFract="0.75312695"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.55084"
                           xFract="0.76642342"
                           y3="3.63377"
                           yFract="0.50172702"
                           z3="5.39593"
                           zFract="0.74503447"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38581"
                           xFract="0.74363716"
                           y3="5.46208"
                           yFract="0.75416802"
                           z3="3.60766"
                           zFract="0.49812193"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
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                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s7;;s3;s4s8s10;s3s10s11;s8s10s11;s5;s8s13;s3s10s13s15;s7;s4;s5;s6s17;s7s8s18;s7s15s17s20s21;s5s14;s2s6s18s21s22;s15s20s22;s3s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s23s25;s6s14s20s22s24s25;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.493">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04074"
                           xFract="0.00562511"
                           y3="0.04393"
                           yFract="0.00606556"
                           z3="0.01677"
                           zFract="0.00231549"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13375"
                           xFract="0.9849812"
                           y3="1.63264"
                           yFract="0.22542418"
                           z3="1.81104"
                           zFract="0.25005647"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88342"
                           xFract="0.26005023"
                           y3="7.18875"
                           yFract="0.99257524"
                           z3="1.78025"
                           zFract="0.24580519"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87811"
                           xFract="0.25931706"
                           y3="1.80691"
                           yFract="0.24948623"
                           z3="0.1042"
                           zFract="0.01438725"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20096"
                           xFract="0.99426112"
                           y3="7.12432"
                           yFract="0.98367917"
                           z3="3.67169"
                           zFract="0.50696277"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24083"
                           xFract="0.9997661"
                           y3="1.9739"
                           yFract="0.27254311"
                           z3="5.54688"
                           zFract="0.76587665"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72809"
                           xFract="0.23860328"
                           y3="0.11273"
                           yFract="0.01556502"
                           z3="5.49433"
                           zFract="0.75862089"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61521"
                           xFract="0.22301756"
                           y3="1.7906"
                           yFract="0.24723425"
                           z3="3.57327"
                           zFract="0.49337358"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04693"
                           xFract="0.00647979"
                           y3="3.64663"
                           yFract="0.50350265"
                           z3="7.18868"
                           zFract="0.99256558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04815"
                           xFract="0.00664823"
                           y3="5.48773"
                           yFract="0.75770961"
                           z3="1.86397"
                           zFract="0.2573647"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.56355"
                           xFract="0.21588468"
                           y3="3.51332"
                           yFract="0.48509608"
                           z3="1.71312"
                           zFract="0.23653632"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74494"
                           xFract="0.24092982"
                           y3="5.43479"
                           yFract="0.7504"
                           z3="0.05014"
                           zFract="0.006923"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13641"
                           xFract="0.01883459"
                           y3="3.62527"
                           yFract="0.5005534"
                           z3="3.69439"
                           zFract="0.51009703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16283"
                           xFract="0.98899638"
                           y3="5.39198"
                           yFract="0.74448908"
                           z3="5.34169"
                           zFract="0.73754536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.02004"
                           xFract="0.27891382"
                           y3="3.56772"
                           yFract="0.49260727"
                           z3="5.35457"
                           zFract="0.73932375"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73923"
                           xFract="0.24014142"
                           y3="5.48449"
                           yFract="0.75726225"
                           z3="3.61142"
                           zFract="0.49864108"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57342"
                           xFract="0.49339429"
                           y3="0.00908"
                           yFract="0.00125371"
                           z3="7.22308"
                           zFract="0.9973153"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90644"
                           xFract="0.5393755"
                           y3="1.92575"
                           yFract="0.26589487"
                           z3="1.77353"
                           zFract="0.24487734"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29652"
                           xFract="0.73130859"
                           y3="7.2214"
                           yFract="0.99708334"
                           z3="1.81652"
                           zFract="0.25081311"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37978"
                           xFract="0.74280458"
                           y3="1.7577"
                           yFract="0.24269164"
                           z3="7.20255"
                           zFract="0.99448065"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59925"
                           xFract="0.49696073"
                           y3="0.14658"
                           yFract="0.0202388"
                           z3="3.64164"
                           zFract="0.50281366"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65314"
                           xFract="0.5044015"
                           y3="1.81937"
                           yFract="0.25120662"
                           z3="5.45666"
                           zFract="0.75341966"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44133"
                           xFract="0.751303"
                           y3="7.20951"
                           yFract="0.99544164"
                           z3="5.45545"
                           zFract="0.7532526"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49411"
                           xFract="0.75859051"
                           y3="1.76056"
                           yFract="0.24308653"
                           z3="3.72445"
                           zFract="0.51424752"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73904"
                           xFract="0.51626201"
                           y3="3.6148"
                           yFract="0.49910777"
                           z3="7.21278"
                           zFract="0.99589314"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6250"
                           xFract="0.50051612"
                           y3="5.31655"
                           yFract="0.7340742"
                           z3="1.72633"
                           zFract="0.23836027"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56919"
                           xFract="0.76895707"
                           y3="3.62719"
                           yFract="0.5008185"
                           z3="1.82356"
                           zFract="0.25178515"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.58968"
                           xFract="0.77178619"
                           y3="5.5258"
                           yFract="0.76296606"
                           z3="0.01687"
                           zFract="0.0023293"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.36913"
                           xFract="0.46518727"
                           y3="3.51841"
                           yFract="0.48579887"
                           z3="3.53534"
                           zFract="0.48813646"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53017"
                           xFract="0.48742262"
                           y3="5.50541"
                           yFract="0.76015074"
                           z3="5.44734"
                           zFract="0.75213282"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53599"
                           xFract="0.76437303"
                           y3="3.62441"
                           yFract="0.50043466"
                           z3="5.39912"
                           zFract="0.74547492"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39502"
                           xFract="0.74490882"
                           y3="5.47215"
                           yFract="0.75555842"
                           z3="3.60874"
                           zFract="0.49827104"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s7;;s3;s4s8s10;s3s10s11;s8s10s11;s5;s8s13;s3s10s13s15;s7;s4;s5;s6s17;s7s8s18;s7s15s17s20s21;s5s14;s2s6s18s21s22;s15s20s22;s3s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s23s25;s6s14s20s22s24s25;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.494">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04474"
                           xFract="0.0061774"
                           y3="0.04377"
                           yFract="0.00604347"
                           z3="0.02589"
                           zFract="0.00357472"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13805"
                           xFract="0.98557492"
                           y3="1.63407"
                           yFract="0.22562162"
                           z3="1.80402"
                           zFract="0.2490872"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87401"
                           xFract="0.25875095"
                           y3="7.19889"
                           yFract="0.9939753"
                           z3="1.78255"
                           zFract="0.24612276"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87483"
                           xFract="0.25886417"
                           y3="1.80765"
                           yFract="0.2495884"
                           z3="0.11234"
                           zFract="0.01551117"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19845"
                           xFract="0.99391455"
                           y3="7.1290"
                           yFract="0.98432535"
                           z3="3.67295"
                           zFract="0.50713674"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00689"
                           xFract="0.00095133"
                           y3="1.96682"
                           yFract="0.27156555"
                           z3="5.55717"
                           zFract="0.76729742"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72906"
                           xFract="0.23873721"
                           y3="0.11176"
                           yFract="0.01543108"
                           z3="5.48531"
                           zFract="0.75737547"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61298"
                           xFract="0.22270965"
                           y3="1.79896"
                           yFract="0.24838855"
                           z3="3.57552"
                           zFract="0.49368425"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04651"
                           xFract="0.00642179"
                           y3="3.64544"
                           yFract="0.50333834"
                           z3="7.19337"
                           zFract="0.99321314"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0545"
                           xFract="0.007525"
                           y3="5.48995"
                           yFract="0.75801613"
                           z3="1.86258"
                           zFract="0.25717278"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.56987"
                           xFract="0.21675731"
                           y3="3.50758"
                           yFract="0.48430354"
                           z3="1.70527"
                           zFract="0.23545245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73926"
                           xFract="0.24014556"
                           y3="5.43409"
                           yFract="0.75030335"
                           z3="0.05913"
                           zFract="0.00816428"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14956"
                           xFract="0.02065026"
                           y3="3.63578"
                           yFract="0.50200455"
                           z3="3.6970"
                           zFract="0.5104574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16496"
                           xFract="0.98929047"
                           y3="5.39308"
                           yFract="0.74464096"
                           z3="5.35141"
                           zFract="0.73888744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.0151"
                           xFract="0.27823173"
                           y3="3.56958"
                           yFract="0.49286409"
                           z3="5.35575"
                           zFract="0.73948668"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74604"
                           xFract="0.2410817"
                           y3="5.47739"
                           yFract="0.75628193"
                           z3="3.60501"
                           zFract="0.49775603"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57119"
                           xFract="0.49308639"
                           y3="0.00066"
                           yFract="0.00009113"
                           z3="7.21235"
                           zFract="0.99583377"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.90106"
                           xFract="0.53863266"
                           y3="1.92103"
                           yFract="0.26524317"
                           z3="1.76613"
                           zFract="0.2438556"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30651"
                           xFract="0.73268794"
                           y3="7.21349"
                           yFract="0.99599118"
                           z3="1.82332"
                           zFract="0.25175201"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37789"
                           xFract="0.74254362"
                           y3="1.76204"
                           yFract="0.24329087"
                           z3="7.20282"
                           zFract="0.99451793"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60828"
                           xFract="0.49820753"
                           y3="0.14732"
                           yFract="0.02034098"
                           z3="3.6359"
                           zFract="0.50202112"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64705"
                           xFract="0.50356064"
                           y3="1.83803"
                           yFract="0.25378307"
                           z3="5.4562"
                           zFract="0.75335615"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43818"
                           xFract="0.75086807"
                           y3="7.21233"
                           yFract="0.99583101"
                           z3="5.45817"
                           zFract="0.75362816"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48598"
                           xFract="0.75746798"
                           y3="1.74689"
                           yFract="0.24119906"
                           z3="3.72578"
                           zFract="0.51443116"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74207"
                           xFract="0.51668037"
                           y3="3.61424"
                           yFract="0.49903045"
                           z3="7.20973"
                           zFract="0.99547202"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62593"
                           xFract="0.50064453"
                           y3="5.31816"
                           yFract="0.7342965"
                           z3="1.71295"
                           zFract="0.23651285"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56457"
                           xFract="0.76831917"
                           y3="3.61954"
                           yFract="0.49976224"
                           z3="1.81641"
                           zFract="0.25079793"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.57764"
                           xFract="0.77012379"
                           y3="5.52137"
                           yFract="0.76235439"
                           z3="0.0284"
                           zFract="0.00392128"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.37187"
                           xFract="0.4655656"
                           y3="3.52699"
                           yFract="0.48698354"
                           z3="3.53503"
                           zFract="0.48809365"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5317"
                           xFract="0.48763387"
                           y3="5.49751"
                           yFract="0.75905996"
                           z3="5.44008"
                           zFract="0.75113041"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51986"
                           xFract="0.7621459"
                           y3="3.61567"
                           yFract="0.49922789"
                           z3="5.40221"
                           zFract="0.74590157"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40328"
                           xFract="0.74604931"
                           y3="5.48131"
                           yFract="0.75682317"
                           z3="3.60967"
                           zFract="0.49839945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;s6;s6s7;s6;s3;s4s8s10;s3s10s11;s6s8s10s11;s5;s6s8s13;s3s10s13s15;s7;s4;s5;s17;s7s8s18;s7s15s17s20s21;s5s14;s2s18s21s22;s15s20s22;s3s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s23s25;s14s20s22s24s25;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.495">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04835"
                           xFract="0.00667585"
                           y3="0.04337"
                           yFract="0.00598824"
                           z3="0.03437"
                           zFract="0.00474558"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14233"
                           xFract="0.98616587"
                           y3="1.63617"
                           yFract="0.22591157"
                           z3="1.79737"
                           zFract="0.24816901"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86497"
                           xFract="0.25750277"
                           y3="7.2093"
                           yFract="0.99541265"
                           z3="1.78537"
                           zFract="0.24651213"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87166"
                           xFract="0.25842648"
                           y3="1.80836"
                           yFract="0.24968644"
                           z3="0.11956"
                           zFract="0.01650806"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19616"
                           xFract="0.99359836"
                           y3="7.13479"
                           yFract="0.9851248"
                           z3="3.67396"
                           zFract="0.50727619"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01568"
                           xFract="0.00216499"
                           y3="1.95849"
                           yFract="0.2704154"
                           z3="5.56652"
                           zFract="0.76858841"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7303"
                           xFract="0.23890842"
                           y3="0.11034"
                           yFract="0.01523502"
                           z3="5.47607"
                           zFract="0.75609967"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61179"
                           xFract="0.22254534"
                           y3="1.80608"
                           yFract="0.24937163"
                           z3="3.57773"
                           zFract="0.49398939"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04542"
                           xFract="0.00627129"
                           y3="3.64446"
                           yFract="0.50320303"
                           z3="7.19797"
                           zFract="0.99384828"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05995"
                           xFract="0.0082775"
                           y3="5.49188"
                           yFract="0.75828261"
                           z3="1.86092"
                           zFract="0.25694357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.57754"
                           xFract="0.21781633"
                           y3="3.50267"
                           yFract="0.4836256"
                           z3="1.69865"
                           zFract="0.2345384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73422"
                           xFract="0.23944967"
                           y3="5.43317"
                           yFract="0.75017632"
                           z3="0.06698"
                           zFract="0.00924816"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16095"
                           xFract="0.02222292"
                           y3="3.6461"
                           yFract="0.50342947"
                           z3="3.6990"
                           zFract="0.51073355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16802"
                           xFract="0.98971298"
                           y3="5.39447"
                           yFract="0.74483288"
                           z3="5.36184"
                           zFract="0.74032754"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.00857"
                           xFract="0.27733011"
                           y3="3.57193"
                           yFract="0.49318856"
                           z3="5.35857"
                           zFract="0.73987604"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75393"
                           xFract="0.2421711"
                           y3="5.47054"
                           yFract="0.75533612"
                           z3="3.5990"
                           zFract="0.49692621"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56934"
                           xFract="0.49283095"
                           y3="7.23472"
                           yFract="0.99892248"
                           z3="7.20205"
                           zFract="0.99441162"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.89375"
                           xFract="0.53762335"
                           y3="1.91595"
                           yFract="0.26454175"
                           z3="1.75957"
                           zFract="0.24294983"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31679"
                           xFract="0.73410734"
                           y3="7.20544"
                           yFract="0.99487969"
                           z3="1.8299"
                           zFract="0.25266054"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37709"
                           xFract="0.74243316"
                           y3="1.76635"
                           yFract="0.24388597"
                           z3="7.20279"
                           zFract="0.99451379"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61659"
                           xFract="0.49935492"
                           y3="0.14735"
                           yFract="0.02034512"
                           z3="3.6303"
                           zFract="0.50124791"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64112"
                           xFract="0.50274186"
                           y3="1.85576"
                           yFract="0.25623112"
                           z3="5.45546"
                           zFract="0.75325398"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43504"
                           xFract="0.75043452"
                           y3="7.21522"
                           yFract="0.99623004"
                           z3="5.46085"
                           zFract="0.75399819"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47826"
                           xFract="0.75640205"
                           y3="1.73427"
                           yFract="0.23945658"
                           z3="3.72668"
                           zFract="0.51455542"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74458"
                           xFract="0.51702694"
                           y3="3.61424"
                           yFract="0.49903045"
                           z3="7.20674"
                           zFract="0.99505918"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6267"
                           xFract="0.50075084"
                           y3="5.31994"
                           yFract="0.73454227"
                           z3="1.70058"
                           zFract="0.23480488"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56025"
                           xFract="0.76772269"
                           y3="3.61261"
                           yFract="0.49880539"
                           z3="1.80979"
                           zFract="0.24988388"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.56507"
                           xFract="0.7683882"
                           y3="5.51637"
                           yFract="0.76166403"
                           z3="0.0395"
                           zFract="0.0054539"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.3764"
                           xFract="0.46619107"
                           y3="3.53589"
                           yFract="0.4882124"
                           z3="3.53396"
                           zFract="0.48794591"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53371"
                           xFract="0.4879114"
                           y3="5.48965"
                           yFract="0.75797471"
                           z3="5.4328"
                           zFract="0.75012523"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50283"
                           xFract="0.75979451"
                           y3="3.60764"
                           yFract="0.49811916"
                           z3="5.40508"
                           zFract="0.74629784"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41054"
                           xFract="0.74705172"
                           y3="5.4894"
                           yFract="0.75794019"
                           z3="3.61045"
                           zFract="0.49850715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;s6;s6s7;s6;s3;s4s8s10;s3s10s11;s6s8s10s11;s5;s6s8s13;s3s10s13s15;;s4;s5;;s7s8s18;s7s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s3s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s17s23s25;s14s20s22s24s25;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.496">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05149"
                           xFract="0.0071094"
                           y3="0.04267"
                           yFract="0.00589159"
                           z3="0.04209"
                           zFract="0.00581151"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1465"
                           xFract="0.98674164"
                           y3="1.63894"
                           yFract="0.22629404"
                           z3="1.7912"
                           zFract="0.2473171"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85646"
                           xFract="0.25632777"
                           y3="7.21987"
                           yFract="0.99687208"
                           z3="1.78869"
                           zFract="0.24697053"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86865"
                           xFract="0.25801088"
                           y3="1.80895"
                           yFract="0.2497679"
                           z3="0.12572"
                           zFract="0.01735859"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19418"
                           xFract="0.99332498"
                           y3="7.14156"
                           yFract="0.98605956"
                           z3="3.67475"
                           zFract="0.50738527"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02451"
                           xFract="0.00338418"
                           y3="1.94911"
                           yFract="0.26912027"
                           z3="5.57487"
                           zFract="0.76974132"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73183"
                           xFract="0.23911968"
                           y3="0.10849"
                           yFract="0.01497958"
                           z3="5.46671"
                           zFract="0.7548073"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61165"
                           xFract="0.22252601"
                           y3="1.81195"
                           yFract="0.25018212"
                           z3="3.57987"
                           zFract="0.49428487"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04364"
                           xFract="0.00602552"
                           y3="3.64371"
                           yFract="0.50309947"
                           z3="7.20242"
                           zFract="0.9944627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06445"
                           xFract="0.00889883"
                           y3="5.49345"
                           yFract="0.75849939"
                           z3="1.85903"
                           zFract="0.25668262"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.58648"
                           xFract="0.21905071"
                           y3="3.49866"
                           yFract="0.48307192"
                           z3="1.69336"
                           zFract="0.23380799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72988"
                           xFract="0.23885043"
                           y3="5.43208"
                           yFract="0.75002582"
                           z3="0.07359"
                           zFract="0.01016082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17042"
                           xFract="0.02353047"
                           y3="3.65611"
                           yFract="0.50481158"
                           z3="3.70042"
                           zFract="0.51092962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17188"
                           xFract="0.99024594"
                           y3="5.3961"
                           yFract="0.74505794"
                           z3="5.37289"
                           zFract="0.74185325"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="2.00052"
                           xFract="0.27621862"
                           y3="3.5748"
                           yFract="0.49358483"
                           z3="5.36295"
                           zFract="0.7404808"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76277"
                           xFract="0.24339167"
                           y3="5.46408"
                           yFract="0.75444417"
                           z3="3.59341"
                           zFract="0.49615438"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56785"
                           xFract="0.49262522"
                           y3="7.22632"
                           yFract="0.99776266"
                           z3="7.19226"
                           zFract="0.99305988"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.88466"
                           xFract="0.53636826"
                           y3="1.91051"
                           yFract="0.26379063"
                           z3="1.75391"
                           zFract="0.24216834"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.32724"
                           xFract="0.7355502"
                           y3="7.19744"
                           yFract="0.9937751"
                           z3="1.83614"
                           zFract="0.25352211"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37735"
                           xFract="0.74246906"
                           y3="1.77054"
                           yFract="0.2444645"
                           z3="7.20249"
                           zFract="0.99447237"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62403"
                           xFract="0.50038219"
                           y3="0.14666"
                           yFract="0.02024985"
                           z3="3.62491"
                           zFract="0.50050369"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63536"
                           xFract="0.50194656"
                           y3="1.87231"
                           yFract="0.25851623"
                           z3="5.45442"
                           zFract="0.75311038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43192"
                           xFract="0.75000373"
                           y3="7.21812"
                           yFract="0.99663046"
                           z3="5.46356"
                           zFract="0.75437237"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47105"
                           xFract="0.75540654"
                           y3="1.72284"
                           yFract="0.2378784"
                           z3="3.72715"
                           zFract="0.51462032"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7465"
                           xFract="0.51729204"
                           y3="3.61477"
                           yFract="0.49910363"
                           z3="7.20387"
                           zFract="0.99466291"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62728"
                           xFract="0.50083093"
                           y3="5.3219"
                           yFract="0.73481289"
                           z3="1.68936"
                           zFract="0.2332557"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55626"
                           xFract="0.76717178"
                           y3="3.60642"
                           yFract="0.49795071"
                           z3="1.8038"
                           zFract="0.24905682"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55215"
                           xFract="0.76660429"
                           y3="5.5109"
                           yFract="0.76090877"
                           z3="0.05001"
                           zFract="0.00690505"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.38264"
                           xFract="0.46705265"
                           y3="3.54503"
                           yFract="0.48947439"
                           z3="3.53219"
                           zFract="0.48770153"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53619"
                           xFract="0.48825382"
                           y3="5.48192"
                           yFract="0.7569074"
                           z3="5.42556"
                           zFract="0.74912558"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48527"
                           xFract="0.75736994"
                           y3="3.60037"
                           yFract="0.49711537"
                           z3="5.40766"
                           zFract="0.74665407"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41681"
                           xFract="0.74791744"
                           y3="5.49632"
                           yFract="0.75889566"
                           z3="3.61112"
                           zFract="0.49859966"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;s6;s6s7;s6;s3;s4s8s10;s3s10s11;s6s8s10s11;s5;s6s8s9s13;s3s10s13s15;;s4;s5;;s7s8s18;s7s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s3s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s17s23s25;s14s20s22s24s25;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.497">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05413"
                           xFract="0.00747391"
                           y3="0.04162"
                           yFract="0.00574662"
                           z3="0.04893"
                           zFract="0.00675593"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1505"
                           xFract="0.98729393"
                           y3="1.64242"
                           yFract="0.22677453"
                           z3="1.7856"
                           zFract="0.24654388"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84857"
                           xFract="0.25523837"
                           y3="7.23049"
                           yFract="0.99833842"
                           z3="1.79249"
                           zFract="0.24749521"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86588"
                           xFract="0.25762842"
                           y3="1.80934"
                           yFract="0.24982175"
                           z3="0.13072"
                           zFract="0.01804896"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1926"
                           xFract="0.99310682"
                           y3="7.14916"
                           yFract="0.98710891"
                           z3="3.67535"
                           zFract="0.50746811"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03322"
                           xFract="0.0045868"
                           y3="1.93887"
                           yFract="0.2677064"
                           z3="5.58214"
                           zFract="0.77074512"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73366"
                           xFract="0.23937235"
                           y3="0.10622"
                           yFract="0.01466616"
                           z3="5.45733"
                           zFract="0.75351217"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61254"
                           xFract="0.2226489"
                           y3="1.81657"
                           yFract="0.25082002"
                           z3="3.58194"
                           zFract="0.49457068"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04116"
                           xFract="0.0056831"
                           y3="3.64317"
                           yFract="0.50302491"
                           z3="7.20665"
                           zFract="0.99504675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06799"
                           xFract="0.00938761"
                           y3="5.49461"
                           yFract="0.75865955"
                           z3="1.85701"
                           zFract="0.25640371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.5966"
                           xFract="0.22044801"
                           y3="3.49562"
                           yFract="0.48265218"
                           z3="1.68947"
                           zFract="0.23327089"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72627"
                           xFract="0.23835199"
                           y3="5.43086"
                           yFract="0.74985737"
                           z3="0.07894"
                           zFract="0.01089952"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17787"
                           xFract="0.02455912"
                           y3="3.66573"
                           yFract="0.50613985"
                           z3="3.70129"
                           zFract="0.51104974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17642"
                           xFract="0.9908728"
                           y3="5.39794"
                           yFract="0.74531199"
                           z3="5.38444"
                           zFract="0.743448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9911"
                           xFract="0.27491797"
                           y3="3.57817"
                           yFract="0.49405014"
                           z3="5.36877"
                           zFract="0.74128439"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77245"
                           xFract="0.24472822"
                           y3="5.45816"
                           yFract="0.75362677"
                           z3="3.58823"
                           zFract="0.49543916"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56668"
                           xFract="0.49246368"
                           y3="7.21811"
                           yFract="0.99662908"
                           z3="7.18307"
                           zFract="0.99179098"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.87394"
                           xFract="0.53488811"
                           y3="1.90472"
                           yFract="0.26299119"
                           z3="1.74917"
                           zFract="0.24151387"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33775"
                           xFract="0.73700135"
                           y3="7.18962"
                           yFract="0.99269536"
                           z3="1.84194"
                           zFract="0.25432294"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37862"
                           xFract="0.74264442"
                           y3="1.77453"
                           yFract="0.24501541"
                           z3="7.20194"
                           zFract="0.99439643"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63052"
                           xFract="0.50127828"
                           y3="0.14526"
                           yFract="0.02005654"
                           z3="3.61978"
                           zFract="0.49979538"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62979"
                           xFract="0.50117749"
                           y3="1.88748"
                           yFract="0.2606108"
                           z3="5.45309"
                           zFract="0.75292674"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42887"
                           xFract="0.7495826"
                           y3="7.22099"
                           yFract="0.99702673"
                           z3="5.46632"
                           zFract="0.75475345"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46445"
                           xFract="0.75449526"
                           y3="1.71275"
                           yFract="0.23648524"
                           z3="3.72718"
                           zFract="0.51462446"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74779"
                           xFract="0.51747015"
                           y3="3.61584"
                           yFract="0.49925137"
                           z3="7.20118"
                           zFract="0.99429149"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62767"
                           xFract="0.50088477"
                           y3="5.32406"
                           yFract="0.73511113"
                           z3="1.67936"
                           zFract="0.23187497"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55262"
                           xFract="0.76666919"
                           y3="3.60099"
                           yFract="0.49720098"
                           z3="1.79852"
                           zFract="0.24832779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53908"
                           xFract="0.76479967"
                           y3="5.50502"
                           yFract="0.76009689"
                           z3="0.05981"
                           zFract="0.00825817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.39044"
                           xFract="0.46812962"
                           y3="3.5543"
                           yFract="0.49075433"
                           z3="3.52979"
                           zFract="0.48737015"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53909"
                           xFract="0.48865423"
                           y3="5.47437"
                           yFract="0.75586494"
                           z3="5.4184"
                           zFract="0.74813698"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46752"
                           xFract="0.75491914"
                           y3="3.59393"
                           yFract="0.49622618"
                           z3="5.40985"
                           zFract="0.74695645"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4221"
                           xFract="0.74864785"
                           y3="5.50198"
                           yFract="0.75967715"
                           z3="3.61169"
                           zFract="0.49867836"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;s6;s6s7;s6;s3;s4s8s10;s3s10s11;s6s8s10s11;s5;s6s8s9s13;s3s10s13s15;;s4;s5;;s7s8s18;s7s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s3s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s17s23s25;s14s20s22s24s25;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.498">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05621"
                           xFract="0.00776111"
                           y3="0.04018"
                           yFract="0.00554779"
                           z3="0.05483"
                           zFract="0.00757057"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15425"
                           xFract="0.98781171"
                           y3="1.64659"
                           yFract="0.2273503"
                           z3="1.78065"
                           zFract="0.24586042"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84142"
                           xFract="0.25425114"
                           y3="7.24103"
                           yFract="0.99979372"
                           z3="1.79675"
                           zFract="0.2480834"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86339"
                           xFract="0.25728462"
                           y3="1.80947"
                           yFract="0.2498397"
                           z3="0.13446"
                           zFract="0.01856535"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19146"
                           xFract="0.99294942"
                           y3="7.15745"
                           yFract="0.98825354"
                           z3="3.6758"
                           zFract="0.50753025"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04168"
                           xFract="0.0057549"
                           y3="1.92798"
                           yFract="0.26620278"
                           z3="5.58829"
                           zFract="0.77159427"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73579"
                           xFract="0.23966645"
                           y3="0.10353"
                           yFract="0.01429474"
                           z3="5.4480"
                           zFract="0.75222395"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61446"
                           xFract="0.222914"
                           y3="1.82002"
                           yFract="0.25129637"
                           z3="3.58392"
                           zFract="0.49484406"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03798"
                           xFract="0.00524403"
                           y3="3.64282"
                           yFract="0.50297659"
                           z3="7.21061"
                           zFract="0.99559353"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07056"
                           xFract="0.00974246"
                           y3="5.49535"
                           yFract="0.75876172"
                           z3="1.85492"
                           zFract="0.25611513"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.60778"
                           xFract="0.22199167"
                           y3="3.49358"
                           yFract="0.48237051"
                           z3="1.68701"
                           zFract="0.23293123"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72342"
                           xFract="0.23795848"
                           y3="5.42954"
                           yFract="0.74967511"
                           z3="0.08299"
                           zFract="0.01145871"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18325"
                           xFract="0.02530195"
                           y3="3.67489"
                           yFract="0.5074046"
                           z3="3.70165"
                           zFract="0.51109945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18151"
                           xFract="0.99157559"
                           y3="5.39997"
                           yFract="0.74559228"
                           z3="5.39637"
                           zFract="0.74509522"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.98043"
                           xFract="0.27344473"
                           y3="3.58206"
                           yFract="0.49458725"
                           z3="5.37588"
                           zFract="0.74226609"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78283"
                           xFract="0.24616142"
                           y3="5.45287"
                           yFract="0.75289637"
                           z3="3.58346"
                           zFract="0.49478055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5658"
                           xFract="0.49234217"
                           y3="7.21018"
                           yFract="0.99553415"
                           z3="7.17451"
                           zFract="0.99060907"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.86176"
                           xFract="0.53320638"
                           y3="1.89857"
                           yFract="0.26214204"
                           z3="1.74534"
                           zFract="0.24098505"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34823"
                           xFract="0.73844836"
                           y3="7.18214"
                           yFract="0.99166258"
                           z3="1.8472"
                           zFract="0.25504921"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38081"
                           xFract="0.7429468"
                           y3="1.77824"
                           yFract="0.24552766"
                           z3="7.20118"
                           zFract="0.99429149"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63598"
                           xFract="0.50203216"
                           y3="0.14318"
                           yFract="0.01976935"
                           z3="3.61495"
                           zFract="0.49912848"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62442"
                           xFract="0.50043604"
                           y3="1.90113"
                           yFract="0.26249551"
                           z3="5.45147"
                           zFract="0.75270306"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42592"
                           xFract="0.74917529"
                           y3="7.22377"
                           yFract="0.99741057"
                           z3="5.46916"
                           zFract="0.75514558"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45853"
                           xFract="0.75367786"
                           y3="1.7041"
                           yFract="0.2352909"
                           z3="3.72677"
                           zFract="0.51456785"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7484"
                           xFract="0.51755438"
                           y3="3.61739"
                           yFract="0.49946538"
                           z3="7.19872"
                           zFract="0.99395183"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62783"
                           xFract="0.50090687"
                           y3="5.32643"
                           yFract="0.73543836"
                           z3="1.67066"
                           zFract="0.23067373"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54932"
                           xFract="0.76621355"
                           y3="3.59631"
                           yFract="0.49655479"
                           z3="1.79403"
                           zFract="0.24770784"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52601"
                           xFract="0.76299506"
                           y3="5.49884"
                           yFract="0.7592436"
                           z3="0.06878"
                           zFract="0.00949669"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.39968"
                           xFract="0.46940542"
                           y3="3.56362"
                           yFract="0.49204117"
                           z3="3.52685"
                           zFract="0.48696421"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54237"
                           xFract="0.48910711"
                           y3="5.46703"
                           yFract="0.75485149"
                           z3="5.41137"
                           zFract="0.74716632"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44992"
                           xFract="0.75248905"
                           y3="3.58833"
                           yFract="0.49545297"
                           z3="5.41159"
                           zFract="0.7471967"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42644"
                           xFract="0.74924709"
                           y3="5.50632"
                           yFract="0.76027639"
                           z3="3.61222"
                           zFract="0.49875154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;s6;s6s7;s6;s3;s4s8s10;s3s10s11;s6s8s10s11;s5;s6s8s9s13;s3s10s13s15;;s4;s5;;s7s8s18;s7s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s3s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s17s23s25s29;s14s20s22s24s25s30;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.499">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05773"
                           xFract="0.00797098"
                           y3="0.03834"
                           yFract="0.00529373"
                           z3="0.05973"
                           zFract="0.00824712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15771"
                           xFract="0.98828944"
                           y3="1.65148"
                           yFract="0.22802548"
                           z3="1.7764"
                           zFract="0.24527361"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83506"
                           xFract="0.253373"
                           y3="0.00888"
                           yFract="0.00122609"
                           z3="1.80145"
                           zFract="0.24873235"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86123"
                           xFract="0.25698638"
                           y3="1.8093"
                           yFract="0.24981622"
                           z3="0.13688"
                           zFract="0.01889949"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19082"
                           xFract="0.99286105"
                           y3="7.16627"
                           yFract="0.98947135"
                           z3="3.67612"
                           zFract="0.50757443"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04976"
                           xFract="0.00687053"
                           y3="1.91661"
                           yFract="0.26463288"
                           z3="5.59332"
                           zFract="0.77228878"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73823"
                           xFract="0.24000335"
                           y3="0.10041"
                           yFract="0.01386395"
                           z3="5.4388"
                           zFract="0.75095367"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61737"
                           xFract="0.22331579"
                           y3="1.82239"
                           yFract="0.25162361"
                           z3="3.58581"
                           zFract="0.49510502"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03415"
                           xFract="0.00471521"
                           y3="3.64264"
                           yFract="0.50295173"
                           z3="7.21428"
                           zFract="0.99610025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07221"
                           xFract="0.00997028"
                           y3="5.49563"
                           yFract="0.75880039"
                           z3="1.85282"
                           zFract="0.25582518"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61993"
                           xFract="0.22366926"
                           y3="3.49256"
                           yFract="0.48222968"
                           z3="1.68595"
                           zFract="0.23278487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72136"
                           xFract="0.23767405"
                           y3="5.42817"
                           yFract="0.74948595"
                           z3="0.08577"
                           zFract="0.01184256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18657"
                           xFract="0.02576036"
                           y3="3.68353"
                           yFract="0.50859756"
                           z3="3.70154"
                           zFract="0.51108426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18705"
                           xFract="0.99234052"
                           y3="5.40217"
                           yFract="0.74589604"
                           z3="5.40857"
                           zFract="0.74677971"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.96869"
                           xFract="0.27182375"
                           y3="3.58644"
                           yFract="0.49519201"
                           z3="5.3841"
                           zFract="0.74340106"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79378"
                           xFract="0.24767332"
                           y3="5.44831"
                           yFract="0.75226675"
                           z3="3.57907"
                           zFract="0.49417441"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56518"
                           xFract="0.49225657"
                           y3="7.20261"
                           yFract="0.99448894"
                           z3="7.16663"
                           zFract="0.98952106"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.84831"
                           xFract="0.53134929"
                           y3="1.8921"
                           yFract="0.2612487"
                           z3="1.74238"
                           zFract="0.24057635"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35857"
                           xFract="0.73987604"
                           y3="7.17512"
                           yFract="0.9906933"
                           z3="1.85186"
                           zFract="0.25569263"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38383"
                           xFract="0.74336378"
                           y3="1.78162"
                           yFract="0.24599435"
                           z3="7.20026"
                           zFract="0.99416447"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64037"
                           xFract="0.50263831"
                           y3="0.14042"
                           yFract="0.01938827"
                           z3="3.61045"
                           zFract="0.49850715"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61922"
                           xFract="0.49971805"
                           y3="1.91312"
                           yFract="0.26415101"
                           z3="5.44957"
                           zFract="0.75244072"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4231"
                           xFract="0.74878592"
                           y3="7.22641"
                           yFract="0.99777509"
                           z3="5.4721"
                           zFract="0.75555152"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45332"
                           xFract="0.7529585"
                           y3="1.69694"
                           yFract="0.2343023"
                           z3="3.72592"
                           zFract="0.51445049"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7483"
                           xFract="0.51754057"
                           y3="3.6194"
                           yFract="0.49974291"
                           z3="7.19653"
                           zFract="0.99364945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62775"
                           xFract="0.50089582"
                           y3="5.32902"
                           yFract="0.73579597"
                           z3="1.66332"
                           zFract="0.22966027"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54635"
                           xFract="0.76580347"
                           y3="3.59235"
                           yFract="0.49600802"
                           z3="1.79037"
                           zFract="0.24720249"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51309"
                           xFract="0.76121115"
                           y3="5.49241"
                           yFract="0.75835579"
                           z3="0.07684"
                           zFract="0.01060956"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4102"
                           xFract="0.47085795"
                           y3="3.57288"
                           yFract="0.49331973"
                           z3="3.5235"
                           zFract="0.48650167"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5460"
                           xFract="0.48960832"
                           y3="5.45995"
                           yFract="0.75387393"
                           z3="5.4045"
                           zFract="0.74621776"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43274"
                           xFract="0.75011695"
                           y3="3.5836"
                           yFract="0.49479988"
                           z3="5.41281"
                           zFract="0.74736515"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42989"
                           xFract="0.74972344"
                           y3="5.50932"
                           yFract="0.76069061"
                           z3="3.61274"
                           zFract="0.49882334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;s6;;s4s8s10;s10s11;s6s8s10s11;s5;s6s8s9s13;s10s13s15;;s4;s5;;s3s7s8s18;s7s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s17s23s25s29;s14s20s22s24s25s30;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.500">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05867"
                           xFract="0.00810077"
                           y3="0.03608"
                           yFract="0.00498169"
                           z3="0.06363"
                           zFract="0.00878561"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16084"
                           xFract="0.98872161"
                           y3="1.65707"
                           yFract="0.22879731"
                           z3="1.77289"
                           zFract="0.24478897"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82953"
                           xFract="0.25260945"
                           y3="0.01898"
                           yFract="0.00262063"
                           z3="1.80653"
                           zFract="0.24943376"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85941"
                           xFract="0.25673508"
                           y3="1.80879"
                           yFract="0.24974581"
                           z3="0.13794"
                           zFract="0.01904585"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19068"
                           xFract="0.99284172"
                           y3="7.17547"
                           yFract="0.99074163"
                           z3="3.67635"
                           zFract="0.50760619"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05738"
                           xFract="0.00792265"
                           y3="1.9049"
                           yFract="0.26301604"
                           z3="5.59723"
                           zFract="0.77282864"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74099"
                           xFract="0.24038443"
                           y3="0.09688"
                           yFract="0.01337655"
                           z3="5.4298"
                           zFract="0.74971101"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62123"
                           xFract="0.22384876"
                           y3="1.82378"
                           yFract="0.25181553"
                           z3="3.58763"
                           zFract="0.49535632"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0297"
                           xFract="0.00410078"
                           y3="3.64259"
                           yFract="0.50294483"
                           z3="7.21766"
                           zFract="0.99656694"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07297"
                           xFract="0.01007522"
                           y3="5.49545"
                           yFract="0.75877553"
                           z3="1.8508"
                           zFract="0.25554627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63293"
                           xFract="0.22546422"
                           y3="3.49256"
                           yFract="0.48222968"
                           z3="1.68627"
                           zFract="0.23282905"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72008"
                           xFract="0.23749731"
                           y3="5.42677"
                           yFract="0.74929265"
                           z3="0.08729"
                           zFract="0.01205243"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18785"
                           xFract="0.02593709"
                           y3="3.69161"
                           yFract="0.50971319"
                           z3="3.70099"
                           zFract="0.51100832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19292"
                           xFract="0.99315101"
                           y3="5.40453"
                           yFract="0.7462219"
                           z3="5.42092"
                           zFract="0.74848492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.95602"
                           xFract="0.27007436"
                           y3="3.59128"
                           yFract="0.49586028"
                           z3="5.39328"
                           zFract="0.74466857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80518"
                           xFract="0.24924736"
                           y3="5.44452"
                           yFract="0.75174345"
                           z3="3.57504"
                           zFract="0.49361797"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56478"
                           xFract="0.49220134"
                           y3="7.19548"
                           yFract="0.99350447"
                           z3="7.15944"
                           zFract="0.98852831"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.83378"
                           xFract="0.52934309"
                           y3="1.88532"
                           yFract="0.26031257"
                           z3="1.74025"
                           zFract="0.24028226"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36872"
                           xFract="0.74127749"
                           y3="7.16866"
                           yFract="0.98980135"
                           z3="1.85585"
                           zFract="0.25624354"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38757"
                           xFract="0.74388017"
                           y3="1.78464"
                           yFract="0.24641133"
                           z3="7.19922"
                           zFract="0.99402087"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64366"
                           xFract="0.50309257"
                           y3="0.1370"
                           yFract="0.01891606"
                           z3="3.60631"
                           zFract="0.49793553"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61416"
                           xFract="0.4990194"
                           y3="1.92341"
                           yFract="0.26557178"
                           z3="5.44738"
                           zFract="0.75213834"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42043"
                           xFract="0.74841726"
                           y3="7.22889"
                           yFract="0.99811751"
                           z3="5.47513"
                           zFract="0.75596988"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44883"
                           xFract="0.75233855"
                           y3="1.69133"
                           yFract="0.2335277"
                           z3="3.72464"
                           zFract="0.51427375"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74746"
                           xFract="0.51742459"
                           y3="3.6218"
                           yFract="0.50007428"
                           z3="7.19469"
                           zFract="0.9933954"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62739"
                           xFract="0.50084611"
                           y3="5.33183"
                           yFract="0.73618396"
                           z3="1.65735"
                           zFract="0.22883597"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54367"
                           xFract="0.76543343"
                           y3="3.58907"
                           yFract="0.49555514"
                           z3="1.78756"
                           zFract="0.24681451"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50047"
                           xFract="0.75946866"
                           y3="5.48582"
                           yFract="0.75744588"
                           z3="0.0839"
                           zFract="0.01158436"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.42187"
                           xFract="0.47246927"
                           y3="3.58201"
                           yFract="0.49458034"
                           z3="3.51985"
                           zFract="0.4859977"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54996"
                           xFract="0.49015509"
                           y3="5.45315"
                           yFract="0.75293503"
                           z3="5.39781"
                           zFract="0.74529404"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41622"
                           xFract="0.74783598"
                           y3="3.57975"
                           yFract="0.4942683"
                           z3="5.41348"
                           zFract="0.74745765"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43252"
                           xFract="0.75008657"
                           y3="5.51098"
                           yFract="0.76091981"
                           z3="3.6133"
                           zFract="0.49890066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;s6;;s4s8s10;s10s11;s6s8s10s11;s5;s6s8s9s13;s10s13s15;;s4;s5;;s3s7s8s18;s7s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s17s23s25s29;s14s20s22s24s25s30;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.501">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05903"
                           xFract="0.00815047"
                           y3="0.03339"
                           yFract="0.00461027"
                           z3="0.06651"
                           zFract="0.00918326"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16361"
                           xFract="0.98910407"
                           y3="1.66335"
                           yFract="0.22966441"
                           z3="1.77012"
                           zFract="0.24440651"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82484"
                           xFract="0.25196189"
                           y3="0.02873"
                           yFract="0.00396685"
                           z3="1.81195"
                           zFract="0.25018212"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85795"
                           xFract="0.2565335"
                           y3="1.80795"
                           yFract="0.24962983"
                           z3="0.13766"
                           zFract="0.01900719"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19107"
                           xFract="0.99289557"
                           y3="7.18492"
                           yFract="0.99204642"
                           z3="3.67652"
                           zFract="0.50762966"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06445"
                           xFract="0.00889883"
                           y3="1.89302"
                           yFract="0.26137573"
                           z3="5.60002"
                           zFract="0.77321387"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74408"
                           xFract="0.24081108"
                           y3="0.09293"
                           yFract="0.01283116"
                           z3="5.42105"
                           zFract="0.74850287"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6260"
                           xFract="0.22450737"
                           y3="1.82433"
                           yFract="0.25189147"
                           z3="3.58937"
                           zFract="0.49559656"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0247"
                           xFract="0.00341041"
                           y3="3.64263"
                           yFract="0.50295035"
                           z3="7.22074"
                           zFract="0.99699221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0729"
                           xFract="0.01006555"
                           y3="5.4948"
                           yFract="0.75868578"
                           z3="1.84889"
                           zFract="0.25528255"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64664"
                           xFract="0.2273572"
                           y3="3.49357"
                           yFract="0.48236913"
                           z3="1.68789"
                           zFract="0.23305273"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71957"
                           xFract="0.2374269"
                           y3="5.42538"
                           yFract="0.74910073"
                           z3="0.08761"
                           zFract="0.01209661"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18717"
                           xFract="0.0258432"
                           y3="3.69908"
                           yFract="0.5107446"
                           z3="3.70002"
                           zFract="0.51087439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19903"
                           xFract="0.99399464"
                           y3="5.40704"
                           yFract="0.74656846"
                           z3="5.43331"
                           zFract="0.75019565"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94256"
                           xFract="0.26821589"
                           y3="3.59656"
                           yFract="0.49658931"
                           z3="5.40324"
                           zFract="0.74604378"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81689"
                           xFract="0.2508642"
                           y3="5.44153"
                           yFract="0.75133061"
                           z3="3.57134"
                           zFract="0.4931071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56456"
                           xFract="0.49217096"
                           y3="7.18884"
                           yFract="0.99258767"
                           z3="7.15296"
                           zFract="0.98763359"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81838"
                           xFract="0.52721675"
                           y3="1.87827"
                           yFract="0.25933915"
                           z3="1.73889"
                           zFract="0.24009448"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37862"
                           xFract="0.74264442"
                           y3="7.16285"
                           yFract="0.98899914"
                           z3="1.85914"
                           zFract="0.2566978"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39192"
                           xFract="0.74448079"
                           y3="1.78728"
                           yFract="0.24677585"
                           z3="7.19813"
                           zFract="0.99387037"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64586"
                           xFract="0.50339633"
                           y3="0.13295"
                           yFract="0.01835686"
                           z3="3.60253"
                           zFract="0.49741361"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60922"
                           xFract="0.49833732"
                           y3="1.93193"
                           yFract="0.26674817"
                           z3="5.44493"
                           zFract="0.75180006"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41794"
                           xFract="0.74807346"
                           y3="7.23116"
                           yFract="0.99843093"
                           z3="5.47826"
                           zFract="0.75640205"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44508"
                           xFract="0.75182077"
                           y3="1.68728"
                           yFract="0.23296851"
                           z3="3.72292"
                           zFract="0.51403627"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74587"
                           xFract="0.51720505"
                           y3="3.62453"
                           yFract="0.50045122"
                           z3="7.19322"
                           zFract="0.99319243"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62673"
                           xFract="0.50075499"
                           y3="5.33487"
                           yFract="0.7366037"
                           z3="1.65278"
                           zFract="0.22820497"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54122"
                           xFract="0.76509515"
                           y3="3.5864"
                           yFract="0.49518648"
                           z3="1.78562"
                           zFract="0.24654665"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48825"
                           xFract="0.7577814"
                           y3="5.47912"
                           yFract="0.75652079"
                           z3="0.08991"
                           zFract="0.01241418"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.43453"
                           xFract="0.47421728"
                           y3="3.59093"
                           yFract="0.49581196"
                           z3="3.51601"
                           zFract="0.4854675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5542"
                           xFract="0.49074052"
                           y3="5.44666"
                           yFract="0.75203893"
                           z3="5.39132"
                           zFract="0.74439795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40058"
                           xFract="0.74567651"
                           y3="3.57679"
                           yFract="0.4938596"
                           z3="5.41356"
                           zFract="0.7474687"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4344"
                           xFract="0.75034615"
                           y3="5.51131"
                           yFract="0.76096538"
                           z3="3.61395"
                           zFract="0.49899041"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;s6;;s4s8s10;s10s11;s6s8s10s11;s5;s6s8s9s13;s10s13s15;;s4;s5;;s3s7s8s18;s7s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s17s23s25s29;s14s20s22s24s25s30;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.502">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05882"
                           xFract="0.00812148"
                           y3="0.03028"
                           yFract="0.00418086"
                           z3="0.06841"
                           zFract="0.0094456"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16603"
                           xFract="0.98943821"
                           y3="1.6703"
                           yFract="0.23062402"
                           z3="1.76811"
                           zFract="0.24412898"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8210"
                           xFract="0.25143168"
                           y3="0.03804"
                           yFract="0.00525231"
                           z3="1.81767"
                           zFract="0.2509719"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85684"
                           xFract="0.25638023"
                           y3="1.80679"
                           yFract="0.24946966"
                           z3="0.13603"
                           zFract="0.01878213"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19196"
                           xFract="0.99301846"
                           y3="7.19449"
                           yFract="0.99336778"
                           z3="3.67666"
                           zFract="0.50764899"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0709"
                           xFract="0.0097894"
                           y3="1.8811"
                           yFract="0.2597299"
                           z3="5.60172"
                           zFract="0.77344859"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74752"
                           xFract="0.24128605"
                           y3="0.08858"
                           yFract="0.01223054"
                           z3="5.4126"
                           zFract="0.74733615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63162"
                           xFract="0.22528334"
                           y3="1.82418"
                           yFract="0.25187076"
                           z3="3.59106"
                           zFract="0.49582991"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0192"
                           xFract="0.00265101"
                           y3="3.64272"
                           yFract="0.50296278"
                           z3="7.22354"
                           zFract="0.99737881"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07207"
                           xFract="0.00995095"
                           y3="5.49369"
                           yFract="0.75853252"
                           z3="1.84714"
                           zFract="0.25504092"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66095"
                           xFract="0.22933303"
                           y3="3.49554"
                           yFract="0.48264113"
                           z3="1.69073"
                           zFract="0.23344486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71981"
                           xFract="0.23746003"
                           y3="5.42402"
                           yFract="0.74891295"
                           z3="0.08679"
                           zFract="0.01198339"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18463"
                           xFract="0.02549249"
                           y3="3.70592"
                           yFract="0.51168902"
                           z3="3.69868"
                           zFract="0.51068937"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20527"
                           xFract="0.99485621"
                           y3="5.40968"
                           yFract="0.74693298"
                           z3="5.44563"
                           zFract="0.75189671"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.92849"
                           xFract="0.26627319"
                           y3="3.60224"
                           yFract="0.49737357"
                           z3="5.41379"
                           zFract="0.74750046"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82878"
                           xFract="0.25250589"
                           y3="5.43937"
                           yFract="0.75103237"
                           z3="3.56795"
                           zFract="0.49263903"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56449"
                           xFract="0.4921613"
                           y3="7.18274"
                           yFract="0.99174542"
                           z3="7.1472"
                           zFract="0.98683829"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80228"
                           xFract="0.52499377"
                           y3="1.87096"
                           yFract="0.25832983"
                           z3="1.73823"
                           zFract="0.24000335"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3882"
                           xFract="0.74396716"
                           y3="7.15776"
                           yFract="0.98829635"
                           z3="1.86171"
                           zFract="0.25705265"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39676"
                           xFract="0.74514907"
                           y3="1.78954"
                           yFract="0.24708789"
                           z3="7.19705"
                           zFract="0.99372125"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64701"
                           xFract="0.50355511"
                           y3="0.12828"
                           yFract="0.01771206"
                           z3="3.59912"
                           zFract="0.49694278"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60435"
                           xFract="0.4976649"
                           y3="1.93869"
                           yFract="0.26768154"
                           z3="5.44222"
                           zFract="0.75142588"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41564"
                           xFract="0.74775589"
                           y3="7.23321"
                           yFract="0.99871398"
                           z3="5.48145"
                           zFract="0.7568425"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44205"
                           xFract="0.75140241"
                           y3="1.68478"
                           yFract="0.23262332"
                           z3="3.7208"
                           zFract="0.51374355"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74353"
                           xFract="0.51688196"
                           y3="3.62751"
                           yFract="0.50086268"
                           z3="7.19218"
                           zFract="0.99304883"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62576"
                           xFract="0.50062105"
                           y3="5.33816"
                           yFract="0.73705796"
                           z3="1.64962"
                           zFract="0.22776866"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53897"
                           xFract="0.76478449"
                           y3="3.58429"
                           yFract="0.49489515"
                           z3="1.78456"
                           zFract="0.24640029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47656"
                           xFract="0.75616733"
                           y3="5.47237"
                           yFract="0.7555888"
                           z3="0.09481"
                           zFract="0.01309074"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.44805"
                           xFract="0.47608403"
                           y3="3.59959"
                           yFract="0.49700767"
                           z3="3.51211"
                           zFract="0.48492901"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55871"
                           xFract="0.49136323"
                           y3="5.44049"
                           yFract="0.75118702"
                           z3="5.38506"
                           zFract="0.74353361"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3860"
                           xFract="0.7436634"
                           y3="3.57472"
                           yFract="0.49357379"
                           z3="5.41304"
                           zFract="0.7473969"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43563"
                           xFract="0.75051598"
                           y3="5.51037"
                           yFract="0.76083559"
                           z3="3.61471"
                           zFract="0.49909534"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;s6;;s4s8s10;s10s11;s6s8s10s11;s5;s6s8s9s13;s10s13s15;;s4s11;s5;;s3s7s8s18;s7s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s17s23s25s29;s14s20s22s24s25s30;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.503">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05807"
                           xFract="0.00801792"
                           y3="0.02676"
                           yFract="0.00369484"
                           z3="0.06937"
                           zFract="0.00957815"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16811"
                           xFract="0.98972541"
                           y3="1.67788"
                           yFract="0.23167062"
                           z3="1.76682"
                           zFract="0.24395087"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81798"
                           xFract="0.2510147"
                           y3="0.04684"
                           yFract="0.00646736"
                           z3="1.82361"
                           zFract="0.25179205"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85606"
                           xFract="0.25627254"
                           y3="1.80532"
                           yFract="0.24926669"
                           z3="0.13312"
                           zFract="0.01838033"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19333"
                           xFract="0.99320762"
                           y3="7.20405"
                           yFract="0.99468776"
                           z3="3.67677"
                           zFract="0.50766418"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07667"
                           xFract="0.01058609"
                           y3="1.86926"
                           yFract="0.25809511"
                           z3="5.60237"
                           zFract="0.77353834"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7513"
                           xFract="0.24180797"
                           y3="0.08381"
                           yFract="0.01157193"
                           z3="5.4045"
                           zFract="0.74621776"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63806"
                           xFract="0.22617253"
                           y3="1.8235"
                           yFract="0.25177687"
                           z3="3.5927"
                           zFract="0.49605635"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01328"
                           xFract="0.00183361"
                           y3="3.64283"
                           yFract="0.50297797"
                           z3="7.22609"
                           zFract="0.9977309"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07057"
                           xFract="0.00974384"
                           y3="5.49214"
                           yFract="0.75831851"
                           z3="1.84558"
                           zFract="0.25482553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67573"
                           xFract="0.23137376"
                           y3="3.49842"
                           yFract="0.48303879"
                           z3="1.69468"
                           zFract="0.23399025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72078"
                           xFract="0.23759397"
                           y3="5.42274"
                           yFract="0.74873621"
                           z3="0.08491"
                           zFract="0.01172381"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.18034"
                           xFract="0.02490016"
                           y3="3.7121"
                           yFract="0.51254231"
                           z3="3.6970"
                           zFract="0.5104574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21156"
                           xFract="0.99572469"
                           y3="5.41245"
                           yFract="0.74731544"
                           z3="5.45777"
                           zFract="0.75357293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91393"
                           xFract="0.26426285"
                           y3="3.60826"
                           yFract="0.49820477"
                           z3="5.42478"
                           zFract="0.74901788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84074"
                           xFract="0.25415725"
                           y3="5.43799"
                           yFract="0.75084183"
                           z3="3.56484"
                           zFract="0.49220962"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56454"
                           xFract="0.4921682"
                           y3="7.17721"
                           yFract="0.99098187"
                           z3="7.14216"
                           zFract="0.9861424"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78568"
                           xFract="0.52270175"
                           y3="1.86345"
                           yFract="0.2572929"
                           z3="1.7382"
                           zFract="0.2399992"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39743"
                           xFract="0.74524158"
                           y3="7.15345"
                           yFract="0.98770125"
                           z3="1.86356"
                           zFract="0.25730809"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40196"
                           xFract="0.74586705"
                           y3="1.79141"
                           yFract="0.24734609"
                           z3="7.19602"
                           zFract="0.99357903"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64716"
                           xFract="0.50357583"
                           y3="0.12304"
                           yFract="0.01698855"
                           z3="3.59609"
                           zFract="0.49652442"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5995"
                           xFract="0.49699525"
                           y3="1.94369"
                           yFract="0.26837191"
                           z3="5.43926"
                           zFract="0.75101719"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41355"
                           xFract="0.74746732"
                           y3="7.23502"
                           yFract="0.9989639"
                           z3="5.48468"
                           zFract="0.75728848"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4397"
                           xFract="0.75107794"
                           y3="1.68381"
                           yFract="0.23248939"
                           z3="3.71829"
                           zFract="0.51339699"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74042"
                           xFract="0.51645255"
                           y3="3.63068"
                           yFract="0.50130038"
                           z3="7.19158"
                           zFract="0.99296599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62447"
                           xFract="0.50044294"
                           y3="5.3417"
                           yFract="0.73754674"
                           z3="1.64787"
                           zFract="0.22752703"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53684"
                           xFract="0.76449039"
                           y3="3.58267"
                           yFract="0.49467147"
                           z3="1.78437"
                           zFract="0.24637405"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46547"
                           xFract="0.75463609"
                           y3="5.46563"
                           yFract="0.75465818"
                           z3="0.09858"
                           zFract="0.01361128"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4623"
                           xFract="0.47805157"
                           y3="3.60791"
                           yFract="0.49815644"
                           z3="3.50824"
                           zFract="0.48439467"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56343"
                           xFract="0.49201494"
                           y3="5.43465"
                           yFract="0.75038067"
                           z3="5.37906"
                           zFract="0.74270517"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37261"
                           xFract="0.74181459"
                           y3="3.57352"
                           yFract="0.4934081"
                           z3="5.4119"
                           zFract="0.7472395"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43628"
                           xFract="0.75060573"
                           y3="5.5082"
                           yFract="0.76053597"
                           z3="3.61563"
                           zFract="0.49922237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;s6;;s4s8s10;s10s11;s6s8s10s11;s5;s6s8s9s13;s10s13s15;;s3s4s11;s5;;s3s7s8s18;s7s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s11s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s17s23s25s29;s14s20s22s24s25s30;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.504">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05682"
                           xFract="0.00784533"
                           y3="0.02287"
                           yFract="0.00315774"
                           z3="0.06945"
                           zFract="0.0095892"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16985"
                           xFract="0.98996565"
                           y3="1.68607"
                           yFract="0.23280144"
                           z3="1.76623"
                           zFract="0.2438694"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81575"
                           xFract="0.2507068"
                           y3="0.05506"
                           yFract="0.00760232"
                           z3="1.82972"
                           zFract="0.25263568"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85559"
                           xFract="0.25620764"
                           y3="1.80358"
                           yFract="0.24902644"
                           z3="0.12897"
                           zFract="0.01780733"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19515"
                           xFract="0.99345891"
                           y3="7.21348"
                           yFract="0.9959898"
                           z3="3.67688"
                           zFract="0.50767937"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08175"
                           xFract="0.0112875"
                           y3="1.85759"
                           yFract="0.25648379"
                           z3="5.60199"
                           zFract="0.77348587"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75543"
                           xFract="0.24237821"
                           y3="0.07864"
                           yFract="0.01085809"
                           z3="5.39678"
                           zFract="0.74515183"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64525"
                           xFract="0.22716528"
                           y3="1.82243"
                           yFract="0.25162913"
                           z3="3.59431"
                           zFract="0.49627865"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00701"
                           xFract="0.00096789"
                           y3="3.64291"
                           yFract="0.50298901"
                           z3="7.22842"
                           zFract="0.99805261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06847"
                           xFract="0.00945389"
                           y3="5.49015"
                           yFract="0.75804374"
                           z3="1.84425"
                           zFract="0.25464189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69086"
                           xFract="0.23346281"
                           y3="3.50216"
                           yFract="0.48355518"
                           z3="1.69962"
                           zFract="0.23467233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72244"
                           xFract="0.23782317"
                           y3="5.42155"
                           yFract="0.74857191"
                           z3="0.08207"
                           zFract="0.01133168"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.17444"
                           xFract="0.02408553"
                           y3="3.71762"
                           yFract="0.51330448"
                           z3="3.69501"
                           zFract="0.51018264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21781"
                           xFract="0.99658765"
                           y3="5.41535"
                           yFract="0.74771585"
                           z3="5.46963"
                           zFract="0.75521048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89904"
                           xFract="0.26220693"
                           y3="3.61456"
                           yFract="0.49907463"
                           z3="5.43606"
                           zFract="0.75057535"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85262"
                           xFract="0.25579756"
                           y3="5.43737"
                           yFract="0.75075623"
                           z3="3.56198"
                           zFract="0.49181473"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56468"
                           xFract="0.49218753"
                           y3="7.1723"
                           yFract="0.99030393"
                           z3="7.13784"
                           zFract="0.98554592"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76878"
                           xFract="0.52036831"
                           y3="1.85577"
                           yFract="0.2562325"
                           z3="1.73872"
                           zFract="0.240071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40626"
                           xFract="0.74646076"
                           y3="7.14995"
                           yFract="0.98721799"
                           z3="1.86468"
                           zFract="0.25746273"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4074"
                           xFract="0.74661817"
                           y3="1.79293"
                           yFract="0.24755596"
                           z3="7.19509"
                           zFract="0.99345063"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64638"
                           xFract="0.50346813"
                           y3="0.11725"
                           yFract="0.01618911"
                           z3="3.59345"
                           zFract="0.4961599"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59464"
                           xFract="0.49632421"
                           y3="1.94698"
                           yFract="0.26882617"
                           z3="5.43606"
                           zFract="0.75057535"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41168"
                           xFract="0.74720912"
                           y3="7.23657"
                           yFract="0.99917791"
                           z3="5.4879"
                           zFract="0.75773308"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43799"
                           xFract="0.75084183"
                           y3="1.68431"
                           yFract="0.23255843"
                           z3="3.7154"
                           zFract="0.51299795"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73658"
                           xFract="0.51592235"
                           y3="3.63394"
                           yFract="0.50175049"
                           z3="7.19145"
                           zFract="0.99294804"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62284"
                           xFract="0.50021788"
                           y3="5.3455"
                           yFract="0.73807142"
                           z3="1.6475"
                           zFract="0.22747595"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53478"
                           xFract="0.76420596"
                           y3="3.58149"
                           yFract="0.49450854"
                           z3="1.78502"
                           zFract="0.2464638"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45507"
                           xFract="0.75320013"
                           y3="5.45895"
                           yFract="0.75373585"
                           z3="0.10119"
                           zFract="0.01397165"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47716"
                           xFract="0.48010335"
                           y3="3.61583"
                           yFract="0.49924999"
                           z3="3.50448"
                           zFract="0.48387551"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56835"
                           xFract="0.49269426"
                           y3="5.42916"
                           yFract="0.74962265"
                           z3="5.37333"
                           zFract="0.74191401"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36055"
                           xFract="0.74014943"
                           y3="3.57316"
                           yFract="0.49335839"
                           z3="5.41017"
                           zFract="0.74700063"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43643"
                           xFract="0.75062644"
                           y3="5.5049"
                           yFract="0.76008033"
                           z3="3.61671"
                           zFract="0.49937149"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;s6;;s4s8s10;s10s11;s6s8s10s11;s5;s6s8s9s13;s10s13s15;;s3s4s11;s5;;s3s7s8s18;s7s8s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s11s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s25s29;s14s20s22s24s25s29s30;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.505">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05509"
                           xFract="0.00760646"
                           y3="0.01865"
                           yFract="0.00257507"
                           z3="0.06874"
                           zFract="0.00949117"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1713"
                           xFract="0.99016586"
                           y3="1.6948"
                           yFract="0.23400682"
                           z3="1.76631"
                           zFract="0.24388045"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81424"
                           xFract="0.25049831"
                           y3="0.06264"
                           yFract="0.00864892"
                           z3="1.8359"
                           zFract="0.25348898"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8554"
                           xFract="0.25618141"
                           y3="1.80163"
                           yFract="0.2487572"
                           z3="0.12368"
                           zFract="0.01707692"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19737"
                           xFract="0.99376543"
                           y3="7.22269"
                           yFract="0.99726145"
                           z3="3.6770"
                           zFract="0.50769594"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08608"
                           xFract="0.01188536"
                           y3="1.8462"
                           yFract="0.25491113"
                           z3="5.60062"
                           zFract="0.77329671"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75992"
                           xFract="0.24299816"
                           y3="0.07308"
                           yFract="0.0100904"
                           z3="5.38947"
                           zFract="0.74414251"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65313"
                           xFract="0.2282533"
                           y3="1.82112"
                           yFract="0.25144825"
                           z3="3.59592"
                           zFract="0.49650094"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00048"
                           xFract="0.00006628"
                           y3="3.64293"
                           yFract="0.50299177"
                           z3="7.23056"
                           zFract="0.99834809"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06588"
                           xFract="0.00909628"
                           y3="5.48776"
                           yFract="0.75771375"
                           z3="1.84315"
                           zFract="0.25449001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70622"
                           xFract="0.23558362"
                           y3="3.50668"
                           yFract="0.48417927"
                           z3="1.70542"
                           zFract="0.23547316"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72477"
                           xFract="0.23814488"
                           y3="5.42047"
                           yFract="0.74842279"
                           z3="0.07837"
                           zFract="0.01082081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.16709"
                           xFract="0.02307069"
                           y3="3.72246"
                           yFract="0.51397275"
                           z3="3.69275"
                           zFract="0.50987059"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22396"
                           xFract="0.99743681"
                           y3="5.41838"
                           yFract="0.74813421"
                           z3="5.48111"
                           zFract="0.75679556"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88394"
                           xFract="0.26012202"
                           y3="3.62108"
                           yFract="0.49997487"
                           z3="5.44746"
                           zFract="0.75214939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86429"
                           xFract="0.25740888"
                           y3="5.43745"
                           yFract="0.75076727"
                           z3="3.55937"
                           zFract="0.49145436"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56489"
                           xFract="0.49221653"
                           y3="7.1680"
                           yFract="0.98971022"
                           z3="7.13422"
                           zFract="0.9850461"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75174"
                           xFract="0.51801554"
                           y3="1.84795"
                           yFract="0.25515276"
                           z3="1.73975"
                           zFract="0.24021322"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41466"
                           xFract="0.74762058"
                           y3="7.14729"
                           yFract="0.98685072"
                           z3="1.86509"
                           zFract="0.25751934"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41298"
                           xFract="0.74738862"
                           y3="1.7941"
                           yFract="0.24771751"
                           z3="7.19432"
                           zFract="0.99334431"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64477"
                           xFract="0.50324583"
                           y3="0.11096"
                           yFract="0.01532063"
                           z3="3.59117"
                           zFract="0.49584509"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58974"
                           xFract="0.49564765"
                           y3="1.94864"
                           yFract="0.26905537"
                           z3="5.43266"
                           zFract="0.7501059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41005"
                           xFract="0.74698406"
                           y3="7.23786"
                           yFract="0.99935603"
                           z3="5.49108"
                           zFract="0.75817215"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43686"
                           xFract="0.75068581"
                           y3="1.68621"
                           yFract="0.23282077"
                           z3="3.71216"
                           zFract="0.5125506"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73201"
                           xFract="0.51529135"
                           y3="3.63722"
                           yFract="0.50220338"
                           z3="7.1918"
                           zFract="0.99299636"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62089"
                           xFract="0.49994864"
                           y3="5.34958"
                           yFract="0.73863476"
                           z3="1.64849"
                           zFract="0.22761264"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53274"
                           xFract="0.76392429"
                           y3="3.58067"
                           yFract="0.49439532"
                           z3="1.7865"
                           zFract="0.24666815"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44541"
                           xFract="0.75186634"
                           y3="5.45237"
                           yFract="0.75282733"
                           z3="0.10265"
                           zFract="0.01417324"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49252"
                           xFract="0.48222415"
                           y3="3.6233"
                           yFract="0.50028139"
                           z3="3.50093"
                           zFract="0.48338535"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57341"
                           xFract="0.49339291"
                           y3="5.42403"
                           yFract="0.74891433"
                           z3="5.36791"
                           zFract="0.74116565"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34987"
                           xFract="0.7386748"
                           y3="3.57361"
                           yFract="0.49342053"
                           z3="5.40785"
                           zFract="0.7466803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43616"
                           xFract="0.75058916"
                           y3="5.50056"
                           yFract="0.75948109"
                           z3="3.61797"
                           zFract="0.49954546"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;s6;;s4s8s10;s10s11;s6s8s10s11;s5;s6s8s9s13;s10s11s13s15;;s3s4s11;s5;;s3s7s8s18;s7s8s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s11s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s25s29;s14s20s22s24s25s29s30;s5s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.506">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05294"
                           xFract="0.00730961"
                           y3="0.01414"
                           yFract="0.00195236"
                           z3="0.06731"
                           zFract="0.00929372"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17249"
                           xFract="0.99033017"
                           y3="1.70404"
                           yFract="0.23528262"
                           z3="1.76701"
                           zFract="0.2439771"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81339"
                           xFract="0.25038094"
                           y3="0.06953"
                           yFract="0.00960024"
                           z3="1.84207"
                           zFract="0.25434089"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85543"
                           xFract="0.25618555"
                           y3="1.7995"
                           yFract="0.2484631"
                           z3="0.11733"
                           zFract="0.01620015"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19994"
                           xFract="0.99412028"
                           y3="7.23157"
                           yFract="0.99848754"
                           z3="3.67712"
                           zFract="0.5077125"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08966"
                           xFract="0.01237966"
                           y3="1.83517"
                           yFract="0.25338818"
                           z3="5.5983"
                           zFract="0.77297638"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76474"
                           xFract="0.24366367"
                           y3="0.06713"
                           yFract="0.00926887"
                           z3="5.38261"
                           zFract="0.74319533"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66164"
                           xFract="0.2294283"
                           y3="1.81971"
                           yFract="0.25125357"
                           z3="3.59753"
                           zFract="0.49672324"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2363"
                           xFract="0.99914063"
                           y3="3.64284"
                           yFract="0.50297935"
                           z3="7.23255"
                           zFract="0.99862286"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06287"
                           xFract="0.00868068"
                           y3="5.48499"
                           yFract="0.75733128"
                           z3="1.84229"
                           zFract="0.25437127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72168"
                           xFract="0.23771823"
                           y3="3.51189"
                           yFract="0.48489863"
                           z3="1.71194"
                           zFract="0.2363734"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72771"
                           xFract="0.23855081"
                           y3="5.41953"
                           yFract="0.748293"
                           z3="0.0739"
                           zFract="0.01020363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.15844"
                           xFract="0.02187635"
                           y3="3.72663"
                           yFract="0.51454852"
                           z3="3.69027"
                           zFract="0.50952817"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22993"
                           xFract="0.9982611"
                           y3="5.42153"
                           yFract="0.74856915"
                           z3="5.4921"
                           zFract="0.75831299"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86877"
                           xFract="0.25802745"
                           y3="3.62776"
                           yFract="0.5008972"
                           z3="5.45886"
                           zFract="0.75372343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87563"
                           xFract="0.25897463"
                           y3="5.43817"
                           yFract="0.75086669"
                           z3="3.55698"
                           zFract="0.49112436"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56515"
                           xFract="0.49225242"
                           y3="7.16434"
                           yFract="0.98920487"
                           z3="7.13131"
                           zFract="0.9846443"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73474"
                           xFract="0.51566829"
                           y3="1.84005"
                           yFract="0.25406198"
                           z3="1.7412"
                           zFract="0.24041342"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42258"
                           xFract="0.74871412"
                           y3="7.14549"
                           yFract="0.98660218"
                           z3="1.86483"
                           zFract="0.25748344"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41857"
                           xFract="0.74816045"
                           y3="1.79496"
                           yFract="0.24783625"
                           z3="7.19373"
                           zFract="0.99326285"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64246"
                           xFract="0.50292688"
                           y3="0.10421"
                           yFract="0.01438863"
                           z3="3.58928"
                           zFract="0.49558414"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58477"
                           xFract="0.49496143"
                           y3="1.94875"
                           yFract="0.26907056"
                           z3="5.42907"
                           zFract="0.74961022"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40865"
                           xFract="0.74679076"
                           y3="7.23889"
                           yFract="0.99949824"
                           z3="5.49415"
                           zFract="0.75859604"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43626"
                           xFract="0.75060297"
                           y3="1.68944"
                           yFract="0.23326675"
                           z3="3.7086"
                           zFract="0.51205906"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72676"
                           xFract="0.51456647"
                           y3="3.64045"
                           yFract="0.50264935"
                           z3="7.19262"
                           zFract="0.99310958"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61862"
                           xFract="0.49963521"
                           y3="5.35396"
                           yFract="0.73923952"
                           z3="1.65079"
                           zFract="0.22793021"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53065"
                           xFract="0.76363572"
                           y3="3.58018"
                           yFract="0.49432767"
                           z3="1.78876"
                           zFract="0.2469802"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43653"
                           xFract="0.75064025"
                           y3="5.44594"
                           yFract="0.75193952"
                           z3="0.10297"
                           zFract="0.01421742"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50828"
                           xFract="0.48440019"
                           y3="3.63026"
                           yFract="0.50124238"
                           z3="3.49765"
                           zFract="0.48293247"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5786"
                           xFract="0.49410951"
                           y3="5.41928"
                           yFract="0.74825848"
                           z3="5.36282"
                           zFract="0.74046286"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34064"
                           xFract="0.73740039"
                           y3="3.57482"
                           yFract="0.49358759"
                           z3="5.40498"
                           zFract="0.74628403"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43557"
                           xFract="0.7505077"
                           y3="5.49528"
                           yFract="0.75875206"
                           z3="3.61941"
                           zFract="0.49974429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;;;s4s8s10;s10s11;s6s8s10s11;s5s9;s6s8s13;s10s11s13s15;;s3s4s11;s5;s9;s3s7s8s18;s7s8s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s11s12s16s19;s2s18s26;s19s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s25s29;s9s14s20s22s24s25s29s30;s5s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.507">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05041"
                           xFract="0.00696028"
                           y3="0.00939"
                           yFract="0.00129651"
                           z3="0.06527"
                           zFract="0.00901205"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17349"
                           xFract="0.99046824"
                           y3="1.71371"
                           yFract="0.23661779"
                           z3="1.76828"
                           zFract="0.24415245"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81311"
                           xFract="0.25034228"
                           y3="0.07569"
                           yFract="0.01045078"
                           z3="1.84815"
                           zFract="0.25518038"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85565"
                           xFract="0.25621593"
                           y3="1.79726"
                           yFract="0.24815382"
                           z3="0.11004"
                           zFract="0.0151936"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20279"
                           xFract="0.99451379"
                           y3="7.24003"
                           yFract="0.99965564"
                           z3="3.67726"
                           zFract="0.50773183"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09247"
                           xFract="0.01276765"
                           y3="1.82455"
                           yFract="0.25192184"
                           z3="5.59507"
                           zFract="0.77253041"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76989"
                           xFract="0.24437475"
                           y3="0.06081"
                           yFract="0.00839624"
                           z3="5.37622"
                           zFract="0.74231304"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67071"
                           xFract="0.23068063"
                           y3="1.81834"
                           yFract="0.25106441"
                           z3="3.59917"
                           zFract="0.49694968"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22949"
                           xFract="0.99820035"
                           y3="3.64262"
                           yFract="0.50294897"
                           z3="7.23441"
                           zFract="0.99887967"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05955"
                           xFract="0.00822227"
                           y3="5.48187"
                           yFract="0.75690049"
                           z3="1.84167"
                           zFract="0.25428566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73711"
                           xFract="0.2398487"
                           y3="3.5177"
                           yFract="0.48570084"
                           z3="1.71905"
                           zFract="0.2373551"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73122"
                           xFract="0.23903545"
                           y3="5.41874"
                           yFract="0.74818392"
                           z3="0.0688"
                           zFract="0.00949945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.14866"
                           xFract="0.02052599"
                           y3="3.73011"
                           yFract="0.51502901"
                           z3="3.6876"
                           zFract="0.50915951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23565"
                           xFract="0.99905088"
                           y3="5.42478"
                           yFract="0.74901788"
                           z3="5.50251"
                           zFract="0.75975033"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85365"
                           xFract="0.25593978"
                           y3="3.63453"
                           yFract="0.50183196"
                           z3="5.47011"
                           zFract="0.75527675"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88652"
                           xFract="0.26047825"
                           y3="5.43945"
                           yFract="0.75104342"
                           z3="3.55481"
                           zFract="0.49082475"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56544"
                           xFract="0.49229247"
                           y3="7.16133"
                           yFract="0.98878927"
                           z3="7.12909"
                           zFract="0.98433778"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71793"
                           xFract="0.51334728"
                           y3="1.83209"
                           yFract="0.25296292"
                           z3="1.74305"
                           zFract="0.24066886"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4300"
                           xFract="0.74973863"
                           y3="7.14452"
                           yFract="0.98646825"
                           z3="1.86393"
                           zFract="0.25735917"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42407"
                           xFract="0.74891985"
                           y3="1.79554"
                           yFract="0.24791633"
                           z3="7.19337"
                           zFract="0.99321314"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63956"
                           xFract="0.50252647"
                           y3="0.09707"
                           yFract="0.01340279"
                           z3="3.58774"
                           zFract="0.4953715"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57972"
                           xFract="0.49426415"
                           y3="1.9474"
                           yFract="0.26888416"
                           z3="5.42533"
                           zFract="0.74909382"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4075"
                           xFract="0.74663198"
                           y3="7.23966"
                           yFract="0.99960456"
                           z3="5.49705"
                           zFract="0.75899645"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43612"
                           xFract="0.75058364"
                           y3="1.6939"
                           yFract="0.23388255"
                           z3="3.70475"
                           zFract="0.51152747"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72084"
                           xFract="0.51374907"
                           y3="3.64354"
                           yFract="0.503076"
                           z3="7.19391"
                           zFract="0.9932877"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61608"
                           xFract="0.4992845"
                           y3="5.35863"
                           yFract="0.73988433"
                           z3="1.65434"
                           zFract="0.22842037"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52847"
                           xFract="0.76333472"
                           y3="3.57995"
                           yFract="0.49429591"
                           z3="1.79177"
                           zFract="0.2473958"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42847"
                           xFract="0.74952737"
                           y3="5.43971"
                           yFract="0.75107932"
                           z3="0.10218"
                           zFract="0.01410834"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52434"
                           xFract="0.48661765"
                           y3="3.63666"
                           yFract="0.50212605"
                           z3="3.4947"
                           zFract="0.48252515"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58385"
                           xFract="0.4948344"
                           y3="5.4149"
                           yFract="0.74765372"
                           z3="5.3581"
                           zFract="0.73981115"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3329"
                           xFract="0.7363317"
                           y3="3.57672"
                           yFract="0.49384993"
                           z3="5.40163"
                           zFract="0.74582148"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43471"
                           xFract="0.75038895"
                           y3="5.48918"
                           yFract="0.75790981"
                           z3="3.62103"
                           zFract="0.49996797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;;;s6;s3s6s7;;;s4s8s10;s10s11;s8s10s11;s5s9;s6s8s13;s10s11s13s15;;s3s4s11;s5;s9;s3s7s8s18;s7s8s15s20s21;s5s14s17;s2s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s25s29;s9s14s20s22s24s25s29s30;s5s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.508">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04756"
                           xFract="0.00656677"
                           y3="0.00446"
                           yFract="0.00061581"
                           z3="0.06271"
                           zFract="0.00865858"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17435"
                           xFract="0.99058698"
                           y3="1.72374"
                           yFract="0.23800266"
                           z3="1.77006"
                           zFract="0.24439822"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81332"
                           xFract="0.25037128"
                           y3="0.08108"
                           yFract="0.01119499"
                           z3="1.85405"
                           zFract="0.25599501"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8560"
                           xFract="0.25626425"
                           y3="1.79495"
                           yFract="0.24783487"
                           z3="0.10191"
                           zFract="0.01407106"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20588"
                           xFract="0.99494044"
                           y3="0.00548"
                           yFract="0.00075664"
                           z3="3.6774"
                           zFract="0.50775117"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09451"
                           xFract="0.01304932"
                           y3="1.81443"
                           yFract="0.25052454"
                           z3="5.59098"
                           zFract="0.77196568"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77535"
                           xFract="0.24512863"
                           y3="0.05414"
                           yFract="0.00747529"
                           z3="5.37032"
                           zFract="0.74149841"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68026"
                           xFract="0.23199923"
                           y3="1.81715"
                           yFract="0.2509001"
                           z3="3.60085"
                           zFract="0.49718165"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22265"
                           xFract="0.99725593"
                           y3="3.64224"
                           yFract="0.5028965"
                           z3="7.2362"
                           zFract="0.99912682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05599"
                           xFract="0.00773073"
                           y3="5.47845"
                           yFract="0.75642828"
                           z3="1.84128"
                           zFract="0.25423181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75239"
                           xFract="0.24195847"
                           y3="3.52404"
                           yFract="0.48657623"
                           z3="1.72662"
                           zFract="0.23840031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73525"
                           xFract="0.23959189"
                           y3="5.41811"
                           yFract="0.74809693"
                           z3="0.06318"
                           zFract="0.00872348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.13791"
                           xFract="0.0190417"
                           y3="3.73292"
                           yFract="0.515417"
                           z3="3.68479"
                           zFract="0.50877153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24106"
                           xFract="0.99979786"
                           y3="5.42814"
                           yFract="0.74948181"
                           z3="5.51226"
                           zFract="0.76109655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8387"
                           xFract="0.25387558"
                           y3="3.6413"
                           yFract="0.50276672"
                           z3="5.48108"
                           zFract="0.75679142"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89683"
                           xFract="0.26190179"
                           y3="5.4412"
                           yFract="0.75128505"
                           z3="3.55284"
                           zFract="0.49055274"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56577"
                           xFract="0.49233803"
                           y3="7.15896"
                           yFract="0.98846203"
                           z3="7.12756"
                           zFract="0.98412653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70148"
                           xFract="0.51107597"
                           y3="1.82413"
                           yFract="0.25186385"
                           z3="1.74522"
                           zFract="0.24096848"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43689"
                           xFract="0.75068995"
                           y3="7.14438"
                           yFract="0.98644892"
                           z3="1.86243"
                           zFract="0.25715206"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42939"
                           xFract="0.7496544"
                           y3="1.79587"
                           yFract="0.2479619"
                           z3="7.19323"
                           zFract="0.99319381"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6362"
                           xFract="0.50206254"
                           y3="0.0896"
                           yFract="0.01237138"
                           z3="3.58656"
                           zFract="0.49520858"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5746"
                           xFract="0.49355722"
                           y3="1.94473"
                           yFract="0.26851551"
                           z3="5.42146"
                           zFract="0.74855948"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4066"
                           xFract="0.74650771"
                           y3="7.24017"
                           yFract="0.99967498"
                           z3="5.49974"
                           zFract="0.75936787"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43636"
                           xFract="0.75061677"
                           y3="1.69949"
                           yFract="0.23465438"
                           z3="3.70063"
                           zFract="0.51095861"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71434"
                           xFract="0.5128516"
                           y3="3.64641"
                           yFract="0.50347227"
                           z3="7.19564"
                           zFract="0.99352657"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61328"
                           xFract="0.4988979"
                           y3="5.36362"
                           yFract="0.74057331"
                           z3="1.65906"
                           zFract="0.22907207"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52616"
                           xFract="0.76301577"
                           y3="3.57997"
                           yFract="0.49429867"
                           z3="1.79545"
                           zFract="0.24790391"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42124"
                           xFract="0.7485291"
                           y3="5.43369"
                           yFract="0.75024812"
                           z3="0.10032"
                           zFract="0.01385152"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54059"
                           xFract="0.48886134"
                           y3="3.64245"
                           yFract="0.5029255"
                           z3="3.49213"
                           zFract="0.4821703"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58914"
                           xFract="0.49556481"
                           y3="5.4109"
                           yFract="0.74710142"
                           z3="5.35378"
                           zFract="0.73921467"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32665"
                           xFract="0.73546874"
                           y3="3.57925"
                           yFract="0.49419926"
                           z3="5.39785"
                           zFract="0.74529957"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43368"
                           xFract="0.75024674"
                           y3="5.48241"
                           yFract="0.75697505"
                           z3="3.62279"
                           zFract="0.50021098"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s1s3;s2;;s6;s3s6s7;;;s4s8s10;s10s11;s8s10s11;s9;s6s8s13;s10s11s13s15;;s3s4s11;;s9;s3s7s8s18;s7s8s15s20s21;s14s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s25s29;s9s14s20s22s24s25s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.509">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04445"
                           xFract="0.00613736"
                           y3="7.24194"
                           yFract="0.99991937"
                           z3="0.05973"
                           zFract="0.00824712"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17514"
                           xFract="0.99069606"
                           y3="1.73406"
                           yFract="0.23942758"
                           z3="1.7723"
                           zFract="0.24470751"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81392"
                           xFract="0.25045412"
                           y3="0.08567"
                           yFract="0.01182875"
                           z3="1.85967"
                           zFract="0.25677098"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85642"
                           xFract="0.25632224"
                           y3="1.79262"
                           yFract="0.24751316"
                           z3="0.09307"
                           zFract="0.01285049"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20914"
                           xFract="0.99539056"
                           y3="0.01289"
                           yFract="0.00177977"
                           z3="3.67755"
                           zFract="0.50777188"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0958"
                           xFract="0.01322743"
                           y3="1.80484"
                           yFract="0.24920042"
                           z3="5.58608"
                           zFract="0.77128913"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78109"
                           xFract="0.24592117"
                           y3="0.04714"
                           yFract="0.00650878"
                           z3="5.36494"
                           zFract="0.74075557"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69024"
                           xFract="0.2333772"
                           y3="1.81623"
                           yFract="0.25077307"
                           z3="3.60259"
                           zFract="0.49742189"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21586"
                           xFract="0.99631841"
                           y3="3.64169"
                           yFract="0.50282056"
                           z3="7.23793"
                           zFract="0.99936569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05229"
                           xFract="0.00721986"
                           y3="5.47476"
                           yFract="0.75591879"
                           z3="1.84111"
                           zFract="0.25420834"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76739"
                           xFract="0.24402957"
                           y3="3.5308"
                           yFract="0.4875096"
                           z3="1.73452"
                           zFract="0.23949109"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73975"
                           xFract="0.24021322"
                           y3="5.41766"
                           yFract="0.7480348"
                           z3="0.05716"
                           zFract="0.00789228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.12636"
                           xFract="0.01744696"
                           y3="3.73506"
                           yFract="0.51571248"
                           z3="3.68188"
                           zFract="0.50836973"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00357"
                           xFract="0.00049292"
                           y3="5.4316"
                           yFract="0.74995954"
                           z3="5.52125"
                           zFract="0.76233783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82402"
                           xFract="0.25184866"
                           y3="3.64801"
                           yFract="0.50369319"
                           z3="5.49166"
                           zFract="0.75825223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90645"
                           xFract="0.26323006"
                           y3="5.44332"
                           yFract="0.75157776"
                           z3="3.55108"
                           zFract="0.49030973"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56614"
                           xFract="0.49238912"
                           y3="7.15723"
                           yFract="0.98822317"
                           z3="7.12669"
                           zFract="0.9840064"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68552"
                           xFract="0.50887232"
                           y3="1.81621"
                           yFract="0.25077031"
                           z3="1.74768"
                           zFract="0.24130814"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44322"
                           xFract="0.75156396"
                           y3="7.14505"
                           yFract="0.98654143"
                           z3="1.86039"
                           zFract="0.25687039"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43443"
                           xFract="0.75035029"
                           y3="1.7960"
                           yFract="0.24797985"
                           z3="7.19335"
                           zFract="0.99321038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63254"
                           xFract="0.50155719"
                           y3="0.08186"
                           yFract="0.01130269"
                           z3="3.58573"
                           zFract="0.49509398"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56944"
                           xFract="0.49284476"
                           y3="1.94086"
                           yFract="0.26798116"
                           z3="5.41751"
                           zFract="0.74801409"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40594"
                           xFract="0.74641658"
                           y3="7.24045"
                           yFract="0.99971364"
                           z3="5.50216"
                           zFract="0.759702"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43693"
                           xFract="0.75069548"
                           y3="1.70609"
                           yFract="0.23556567"
                           z3="3.69628"
                           zFract="0.51035799"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7073"
                           xFract="0.51187956"
                           y3="3.64901"
                           yFract="0.50383126"
                           z3="7.19777"
                           zFract="0.99382066"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6103"
                           xFract="0.49848644"
                           y3="5.36891"
                           yFract="0.74130372"
                           z3="1.66485"
                           zFract="0.22987152"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52366"
                           xFract="0.76267058"
                           y3="3.58017"
                           yFract="0.49432629"
                           z3="1.79973"
                           zFract="0.24849486"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41483"
                           xFract="0.74764405"
                           y3="5.42793"
                           yFract="0.74945282"
                           z3="0.09746"
                           zFract="0.01345663"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55692"
                           xFract="0.49111608"
                           y3="3.64761"
                           yFract="0.50363796"
                           z3="3.48999"
                           zFract="0.48187483"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59442"
                           xFract="0.49629383"
                           y3="5.40728"
                           yFract="0.7466016"
                           z3="5.3499"
                           zFract="0.73867895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32189"
                           xFract="0.73481151"
                           y3="3.58233"
                           yFract="0.49462453"
                           z3="5.39371"
                           zFract="0.74472794"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43253"
                           xFract="0.75008795"
                           y3="5.47509"
                           yFract="0.75596436"
                           z3="3.62468"
                           zFract="0.50047193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s6;s3s6s7;;s1;s4s8s10;s1s10s11;s8s10s11;s13;s6s8s13s14;s10s11s13s15;;s3s4s11;;s9;s3s7s8s18;s7s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s25s29;s9s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.510">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04112"
                           xFract="0.00567758"
                           y3="7.23685"
                           yFract="0.99921657"
                           z3="0.05643"
                           zFract="0.00779148"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1759"
                           xFract="0.990801"
                           y3="1.74458"
                           yFract="0.24088011"
                           z3="1.77494"
                           zFract="0.24507202"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8148"
                           xFract="0.25057563"
                           y3="0.08945"
                           yFract="0.01235067"
                           z3="1.86493"
                           zFract="0.25749725"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85688"
                           xFract="0.25638576"
                           y3="1.79033"
                           yFract="0.24719697"
                           z3="0.08364"
                           zFract="0.01154846"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21251"
                           xFract="0.99585586"
                           y3="0.01968"
                           yFract="0.00271728"
                           z3="3.67767"
                           zFract="0.50778845"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09634"
                           xFract="0.01330199"
                           y3="1.79583"
                           yFract="0.24795638"
                           z3="5.58042"
                           zFract="0.77050763"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78707"
                           xFract="0.24674685"
                           y3="0.03985"
                           yFract="0.00550223"
                           z3="5.3601"
                           zFract="0.7400873"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70055"
                           xFract="0.23480074"
                           y3="1.81569"
                           yFract="0.25069851"
                           z3="3.6044"
                           zFract="0.49767181"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20917"
                           xFract="0.9953947"
                           y3="3.64096"
                           yFract="0.50271977"
                           z3="7.23963"
                           zFract="0.99960042"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0485"
                           xFract="0.00669656"
                           y3="5.47084"
                           yFract="0.75537755"
                           z3="1.84113"
                           zFract="0.2542111"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78201"
                           xFract="0.2460482"
                           y3="3.53791"
                           yFract="0.4884913"
                           z3="1.74264"
                           zFract="0.24061225"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74467"
                           xFract="0.24089254"
                           y3="5.41741"
                           yFract="0.74800028"
                           z3="0.05088"
                           zFract="0.00702518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.11417"
                           xFract="0.01576384"
                           y3="3.73655"
                           yFract="0.51591821"
                           z3="3.6789"
                           zFract="0.50795828"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00817"
                           xFract="0.00112806"
                           y3="5.43513"
                           yFract="0.75044694"
                           z3="5.5294"
                           zFract="0.76346312"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80972"
                           xFract="0.24987422"
                           y3="3.65457"
                           yFract="0.50459895"
                           z3="5.50173"
                           zFract="0.75964263"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91527"
                           xFract="0.26444786"
                           y3="5.44572"
                           yFract="0.75190914"
                           z3="3.54953"
                           zFract="0.49009572"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56653"
                           xFract="0.49244297"
                           y3="7.15612"
                           yFract="0.9880699"
                           z3="7.12647"
                           zFract="0.98397603"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67019"
                           xFract="0.50675566"
                           y3="1.8084"
                           yFract="0.24969196"
                           z3="1.75037"
                           zFract="0.24167956"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44897"
                           xFract="0.75235788"
                           y3="7.14647"
                           yFract="0.9867375"
                           z3="1.85786"
                           zFract="0.25652107"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43912"
                           xFract="0.75099786"
                           y3="1.79596"
                           yFract="0.24797432"
                           z3="7.19372"
                           zFract="0.99326147"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62871"
                           xFract="0.50102837"
                           y3="0.07394"
                           yFract="0.01020915"
                           z3="3.58522"
                           zFract="0.49502356"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56427"
                           xFract="0.49213092"
                           y3="1.93592"
                           yFract="0.26729908"
                           z3="5.4135"
                           zFract="0.74746042"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40551"
                           xFract="0.74635721"
                           y3="7.24051"
                           yFract="0.99972192"
                           z3="5.50426"
                           zFract="0.75999196"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43775"
                           xFract="0.7508087"
                           y3="1.71357"
                           yFract="0.23659846"
                           z3="3.69173"
                           zFract="0.50972976"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6998"
                           xFract="0.51084401"
                           y3="3.65126"
                           yFract="0.50414193"
                           z3="7.20028"
                           zFract="0.99416723"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60718"
                           xFract="0.49805565"
                           y3="5.37453"
                           yFract="0.74207969"
                           z3="1.67162"
                           zFract="0.23080628"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52095"
                           xFract="0.7622964"
                           y3="3.58055"
                           yFract="0.49437876"
                           z3="1.80455"
                           zFract="0.24916038"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40922"
                           xFract="0.74686946"
                           y3="5.42245"
                           yFract="0.74869617"
                           z3="0.09366"
                           zFract="0.01293196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57323"
                           xFract="0.49336806"
                           y3="3.65209"
                           yFract="0.50425653"
                           z3="3.48829"
                           zFract="0.4816401"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59965"
                           xFract="0.49701596"
                           y3="5.40404"
                           yFract="0.74615424"
                           z3="5.34648"
                           zFract="0.73820674"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31857"
                           xFract="0.73435311"
                           y3="3.58587"
                           yFract="0.49511331"
                           z3="5.38932"
                           zFract="0.7441218"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43134"
                           xFract="0.74992365"
                           y3="5.46736"
                           yFract="0.75489705"
                           z3="3.62667"
                           zFract="0.5007467"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s6;s3s6s7;;s1;s4s8s10;s1s10s11;s8s10s11;s13;s6s8s13s14;s10s11s13s15;;s3s4s11;;s9;s3s7s8s18;s7s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26s27;s15s16s17s23s25s29;s9s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.511">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03763"
                           xFract="0.0051957"
                           y3="7.23177"
                           yFract="0.99851516"
                           z3="0.05292"
                           zFract="0.00730684"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17672"
                           xFract="0.99091422"
                           y3="1.75524"
                           yFract="0.24235198"
                           z3="1.77792"
                           zFract="0.24548348"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81587"
                           xFract="0.25072337"
                           y3="0.0924"
                           yFract="0.01275798"
                           z3="1.86974"
                           zFract="0.25816138"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85731"
                           xFract="0.25644513"
                           y3="1.7881"
                           yFract="0.24688907"
                           z3="0.07375"
                           zFract="0.01018291"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21593"
                           xFract="0.99632808"
                           y3="0.02582"
                           yFract="0.00356506"
                           z3="3.67778"
                           zFract="0.50780363"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09616"
                           xFract="0.01327714"
                           y3="1.78743"
                           yFract="0.24679656"
                           z3="5.57405"
                           zFract="0.7696281"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79327"
                           xFract="0.24760291"
                           y3="0.03229"
                           yFract="0.00445839"
                           z3="5.3558"
                           zFract="0.73949358"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71112"
                           xFract="0.23626018"
                           y3="1.81561"
                           yFract="0.25068747"
                           z3="3.6063"
                           zFract="0.49793415"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20265"
                           xFract="0.99449446"
                           y3="3.64002"
                           yFract="0.50258998"
                           z3="7.24133"
                           zFract="0.99983514"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04471"
                           xFract="0.00617326"
                           y3="5.46672"
                           yFract="0.75480868"
                           z3="1.84133"
                           zFract="0.25423872"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79615"
                           xFract="0.24800056"
                           y3="3.54526"
                           yFract="0.48950614"
                           z3="1.75086"
                           zFract="0.24174721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74996"
                           xFract="0.24162295"
                           y3="5.41737"
                           yFract="0.74799476"
                           z3="0.04445"
                           zFract="0.00613736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10151"
                           xFract="0.01401583"
                           y3="3.73739"
                           yFract="0.51603419"
                           z3="3.67591"
                           zFract="0.50754544"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0123"
                           xFract="0.0016983"
                           y3="5.43873"
                           yFract="0.75094401"
                           z3="5.53665"
                           zFract="0.76446416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79588"
                           xFract="0.24796328"
                           y3="3.66091"
                           yFract="0.50547433"
                           z3="5.51119"
                           zFract="0.76094881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92319"
                           xFract="0.26554141"
                           y3="5.4483"
                           yFract="0.75226537"
                           z3="3.5482"
                           zFract="0.48991208"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56696"
                           xFract="0.49250234"
                           y3="7.15563"
                           yFract="0.98800225"
                           z3="7.1269"
                           zFract="0.9840354"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65559"
                           xFract="0.50473978"
                           y3="1.80072"
                           yFract="0.24863155"
                           z3="1.75325"
                           zFract="0.24207721"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45415"
                           xFract="0.7530731"
                           y3="7.14862"
                           yFract="0.98703435"
                           z3="1.85491"
                           zFract="0.25611375"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4434"
                           xFract="0.75158881"
                           y3="1.79578"
                           yFract="0.24794947"
                           z3="7.19435"
                           zFract="0.99334845"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62487"
                           xFract="0.50049817"
                           y3="0.06589"
                           yFract="0.00909766"
                           z3="3.58503"
                           zFract="0.49499732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55911"
                           xFract="0.49141846"
                           y3="1.93005"
                           yFract="0.26648859"
                           z3="5.40948"
                           zFract="0.74690536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4053"
                           xFract="0.74632821"
                           y3="7.24037"
                           yFract="0.99970259"
                           z3="5.50598"
                           zFract="0.76022944"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43876"
                           xFract="0.75094815"
                           y3="1.72181"
                           yFract="0.23773618"
                           z3="3.68702"
                           zFract="0.50907943"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69193"
                           xFract="0.50975737"
                           y3="3.65313"
                           yFract="0.50440012"
                           z3="7.20312"
                           zFract="0.99455936"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6040"
                           xFract="0.49761658"
                           y3="5.38047"
                           yFract="0.74289985"
                           z3="1.67925"
                           zFract="0.23185978"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51799"
                           xFract="0.76188771"
                           y3="3.58108"
                           yFract="0.49445193"
                           z3="1.8098"
                           zFract="0.24988526"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40439"
                           xFract="0.74620257"
                           y3="5.41726"
                           yFract="0.74797957"
                           z3="0.08901"
                           zFract="0.01228991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58944"
                           xFract="0.49560623"
                           y3="3.65586"
                           yFract="0.50477706"
                           z3="3.48707"
                           zFract="0.48147165"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60479"
                           xFract="0.49772565"
                           y3="5.40116"
                           yFract="0.74575659"
                           z3="5.34356"
                           zFract="0.73780356"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31665"
                           xFract="0.73408801"
                           y3="3.58978"
                           yFract="0.49565317"
                           z3="5.38475"
                           zFract="0.74349081"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43016"
                           xFract="0.74976072"
                           y3="5.45939"
                           yFract="0.7537966"
                           z3="3.62871"
                           zFract="0.50102837"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s6;s3s6s7;;s1;s4s8s10;s1s10s11;s8s10s11;s13;s6s8s13s14;s10s11s13s15;;s3s4s8s11;;s9;s3s7s8s18;s7s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s16s18s22s24s26s27;s15s16s17s23s25s29;s9s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.512">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03404"
                           xFract="0.00470002"
                           y3="7.22677"
                           yFract="0.99782479"
                           z3="0.04928"
                           zFract="0.00680426"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17765"
                           xFract="0.99104263"
                           y3="1.76596"
                           yFract="0.24383212"
                           z3="1.7812"
                           zFract="0.24593636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81702"
                           xFract="0.25088215"
                           y3="0.09451"
                           yFract="0.01304932"
                           z3="1.87404"
                           zFract="0.2587551"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85767"
                           xFract="0.25649484"
                           y3="1.78599"
                           yFract="0.24659773"
                           z3="0.06352"
                           zFract="0.00877042"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21936"
                           xFract="0.99680167"
                           y3="0.03127"
                           yFract="0.00431756"
                           z3="3.67784"
                           zFract="0.50781192"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0953"
                           xFract="0.0131584"
                           y3="1.77968"
                           yFract="0.24572649"
                           z3="5.56704"
                           zFract="0.76866021"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79963"
                           xFract="0.24848105"
                           y3="0.0245"
                           yFract="0.0033828"
                           z3="5.35206"
                           zFract="0.73897719"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72187"
                           xFract="0.23774447"
                           y3="1.81605"
                           yFract="0.25074822"
                           z3="3.6083"
                           zFract="0.49821029"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19635"
                           xFract="0.9936246"
                           y3="3.63888"
                           yFract="0.50243258"
                           z3="0.00052"
                           zFract="0.0000718"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04099"
                           xFract="0.00565963"
                           y3="5.46246"
                           yFract="0.75422049"
                           z3="1.84167"
                           zFract="0.25428566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80969"
                           xFract="0.24987007"
                           y3="3.55279"
                           yFract="0.49054584"
                           z3="1.75909"
                           zFract="0.24288356"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75558"
                           xFract="0.24239892"
                           y3="5.41756"
                           yFract="0.74802099"
                           z3="0.03799"
                           zFract="0.00524541"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08853"
                           xFract="0.01222364"
                           y3="3.7376"
                           yFract="0.51606318"
                           z3="3.67293"
                           zFract="0.50713398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01591"
                           xFract="0.00219675"
                           y3="5.44239"
                           yFract="0.75144936"
                           z3="5.54293"
                           zFract="0.76533126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78258"
                           xFract="0.2461269"
                           y3="3.66697"
                           yFract="0.50631106"
                           z3="5.51995"
                           zFract="0.76215833"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93013"
                           xFract="0.26649963"
                           y3="5.45094"
                           yFract="0.75262988"
                           z3="3.54711"
                           zFract="0.48976158"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56745"
                           xFract="0.49256999"
                           y3="7.15572"
                           yFract="0.98801468"
                           z3="7.12794"
                           zFract="0.984179"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64183"
                           xFract="0.50283989"
                           y3="1.79324"
                           yFract="0.24759877"
                           z3="1.75629"
                           zFract="0.24249695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45873"
                           xFract="0.75370548"
                           y3="7.15144"
                           yFract="0.98742372"
                           z3="1.85158"
                           zFract="0.25565397"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44719"
                           xFract="0.75211211"
                           y3="1.79551"
                           yFract="0.24791219"
                           z3="7.19524"
                           zFract="0.99347134"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62115"
                           xFract="0.49998454"
                           y3="0.05778"
                           yFract="0.00797788"
                           z3="3.58514"
                           zFract="0.49501251"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55404"
                           xFract="0.49071843"
                           y3="1.9234"
                           yFract="0.2655704"
                           z3="5.40547"
                           zFract="0.74635169"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40531"
                           xFract="0.74632959"
                           y3="7.24005"
                           yFract="0.99965841"
                           z3="5.50728"
                           zFract="0.76040894"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4399"
                           xFract="0.75110555"
                           y3="1.73068"
                           yFract="0.23896089"
                           z3="3.68218"
                           zFract="0.50841116"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68375"
                           xFract="0.50862793"
                           y3="3.65458"
                           yFract="0.50460033"
                           z3="7.20625"
                           zFract="0.99499153"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60082"
                           xFract="0.4971775"
                           y3="5.38673"
                           yFract="0.74376419"
                           z3="1.68762"
                           zFract="0.23301545"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51475"
                           xFract="0.76144035"
                           y3="3.58174"
                           yFract="0.49454306"
                           z3="1.8154"
                           zFract="0.25065847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40029"
                           xFract="0.74563647"
                           y3="5.41238"
                           yFract="0.74730577"
                           z3="0.08358"
                           zFract="0.01154018"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60543"
                           xFract="0.49781402"
                           y3="3.65891"
                           yFract="0.50519819"
                           z3="3.48635"
                           zFract="0.48137224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60979"
                           xFract="0.49841602"
                           y3="5.39865"
                           yFract="0.74541003"
                           z3="5.34117"
                           zFract="0.73747357"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31605"
                           xFract="0.73400516"
                           y3="3.59394"
                           yFract="0.49622756"
                           z3="5.38011"
                           zFract="0.74285014"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42905"
                           xFract="0.74960746"
                           y3="5.45132"
                           yFract="0.75268235"
                           z3="3.63078"
                           zFract="0.50131418"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s6;s3s6s7;s2;s1;s4s8s10;s1s10s11;s8s10s11;s13;s6s8s13s14;s10s11s13s15;;s3s4s8s11;;;s3s7s8s18;s7s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s9s18s24s26;s9s19s26s27;s8s11s16s18s22s24s26s27;s15s16s17s23s25s29;s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.513">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03039"
                           xFract="0.00419605"
                           y3="7.22192"
                           yFract="0.99715514"
                           z3="0.04561"
                           zFract="0.00629753"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17875"
                           xFract="0.99119451"
                           y3="1.77668"
                           yFract="0.24531227"
                           z3="1.78472"
                           zFract="0.24642238"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81814"
                           xFract="0.25103679"
                           y3="0.0958"
                           yFract="0.01322743"
                           z3="1.87776"
                           zFract="0.25926873"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8579"
                           xFract="0.25652659"
                           y3="1.7840"
                           yFract="0.24632297"
                           z3="0.05306"
                           zFract="0.00732618"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22275"
                           xFract="0.99726974"
                           y3="0.03602"
                           yFract="0.0049734"
                           z3="3.67783"
                           zFract="0.50781054"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09377"
                           xFract="0.01294714"
                           y3="1.77259"
                           yFract="0.24474755"
                           z3="5.55943"
                           zFract="0.76760947"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80611"
                           xFract="0.24937577"
                           y3="0.01653"
                           yFract="0.00228235"
                           z3="5.34889"
                           zFract="0.73853949"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73272"
                           xFract="0.23924256"
                           y3="1.81705"
                           yFract="0.25088629"
                           z3="3.61039"
                           zFract="0.49849887"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1903"
                           xFract="0.99278925"
                           y3="3.63754"
                           yFract="0.50224756"
                           z3="0.00227"
                           zFract="0.00031343"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03737"
                           xFract="0.0051598"
                           y3="5.45808"
                           yFract="0.75361573"
                           z3="1.84212"
                           zFract="0.25434779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82256"
                           xFract="0.25164708"
                           y3="3.56042"
                           yFract="0.49159934"
                           z3="1.76726"
                           zFract="0.24401162"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76149"
                           xFract="0.24321493"
                           y3="5.41797"
                           yFract="0.7480776"
                           z3="0.0316"
                           zFract="0.00436312"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07539"
                           xFract="0.01040935"
                           y3="3.73719"
                           yFract="0.51600657"
                           z3="3.67001"
                           zFract="0.5067308"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01896"
                           xFract="0.00261787"
                           y3="5.44607"
                           yFract="0.75195747"
                           z3="5.54821"
                           zFract="0.76606029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7699"
                           xFract="0.24437613"
                           y3="3.67267"
                           yFract="0.50709808"
                           z3="5.52792"
                           zFract="0.76325878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93601"
                           xFract="0.26731151"
                           y3="5.45355"
                           yFract="0.75299026"
                           z3="3.54626"
                           zFract="0.48964422"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56801"
                           xFract="0.49264731"
                           y3="7.15638"
                           yFract="0.9881058"
                           z3="7.12958"
                           zFract="0.98440544"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62899"
                           xFract="0.50106703"
                           y3="1.78598"
                           yFract="0.24659635"
                           z3="1.75944"
                           zFract="0.24293188"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46274"
                           xFract="0.75425915"
                           y3="7.15487"
                           yFract="0.98789731"
                           z3="1.84794"
                           zFract="0.25515138"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45046"
                           xFract="0.75256361"
                           y3="1.79517"
                           yFract="0.24786525"
                           z3="7.19638"
                           zFract="0.99362874"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61769"
                           xFract="0.4995068"
                           y3="0.04969"
                           yFract="0.00686087"
                           z3="3.58555"
                           zFract="0.49506912"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54909"
                           xFract="0.49003497"
                           y3="1.9161"
                           yFract="0.26456246"
                           z3="5.40151"
                           zFract="0.74580492"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40551"
                           xFract="0.74635721"
                           y3="7.23958"
                           yFract="0.99959351"
                           z3="5.50813"
                           zFract="0.7605263"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44113"
                           xFract="0.75127538"
                           y3="1.74005"
                           yFract="0.24025464"
                           z3="3.67724"
                           zFract="0.50772907"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67533"
                           xFract="0.50746535"
                           y3="3.65557"
                           yFract="0.50473702"
                           z3="7.20962"
                           zFract="0.99545683"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59774"
                           xFract="0.49675224"
                           y3="5.39331"
                           yFract="0.74467271"
                           z3="1.69659"
                           zFract="0.23425397"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51122"
                           xFract="0.76095295"
                           y3="3.58251"
                           yFract="0.49464938"
                           z3="1.82124"
                           zFract="0.25146482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39688"
                           xFract="0.74516564"
                           y3="5.40782"
                           yFract="0.74667616"
                           z3="0.07749"
                           zFract="0.01069931"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62112"
                           xFract="0.49998039"
                           y3="3.66123"
                           yFract="0.50551852"
                           z3="3.48613"
                           zFract="0.48134186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61462"
                           xFract="0.49908292"
                           y3="5.39648"
                           yFract="0.74511041"
                           z3="5.33934"
                           zFract="0.73722089"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31672"
                           xFract="0.73409767"
                           y3="3.59827"
                           yFract="0.49682542"
                           z3="5.37551"
                           zFract="0.74221501"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42807"
                           xFract="0.74947215"
                           y3="5.44328"
                           yFract="0.75157224"
                           z3="3.63282"
                           zFract="0.50159585"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s6;s3s6s7;s2;s1;s4s8s10;s1s10s11;s8s10s11;s13;s6s8s13s14;s10s11s13s15;;s3s4s8s11;;;s3s7s8s18;s7s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s9s18s24s26;s9s19s26s27;s8s11s16s18s22s24s26s27;s15s16s17s23s25s29;s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.514">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02674"
                           xFract="0.00369208"
                           y3="7.21725"
                           yFract="0.99651033"
                           z3="0.04198"
                           zFract="0.00579632"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18009"
                           xFract="0.99137952"
                           y3="1.78732"
                           yFract="0.24678137"
                           z3="1.78843"
                           zFract="0.24693463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81914"
                           xFract="0.25117487"
                           y3="0.09628"
                           yFract="0.01329371"
                           z3="1.88085"
                           zFract="0.25969538"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85797"
                           xFract="0.25653626"
                           y3="1.78217"
                           yFract="0.24607029"
                           z3="0.04247"
                           zFract="0.00586398"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22606"
                           xFract="0.99772676"
                           y3="0.04006"
                           yFract="0.00553122"
                           z3="3.67774"
                           zFract="0.50779811"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09163"
                           xFract="0.01265167"
                           y3="1.76616"
                           yFract="0.24385974"
                           z3="5.55129"
                           zFract="0.76648555"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81266"
                           xFract="0.25028015"
                           y3="0.00841"
                           yFract="0.0011612"
                           z3="5.3463"
                           zFract="0.73818188"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74362"
                           xFract="0.24074756"
                           y3="1.81865"
                           yFract="0.25110721"
                           z3="3.61259"
                           zFract="0.49880263"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18454"
                           xFract="0.99199395"
                           y3="3.6360"
                           yFract="0.50203493"
                           z3="0.00406"
                           zFract="0.00056058"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03392"
                           xFract="0.00468345"
                           y3="5.45365"
                           yFract="0.75300406"
                           z3="1.84266"
                           zFract="0.25442235"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83468"
                           xFract="0.25332053"
                           y3="3.5681"
                           yFract="0.49265974"
                           z3="1.77529"
                           zFract="0.24512035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76763"
                           xFract="0.24406271"
                           y3="5.41864"
                           yFract="0.74817011"
                           z3="0.0254"
                           zFract="0.00350706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06223"
                           xFract="0.00859231"
                           y3="3.73616"
                           yFract="0.51586436"
                           z3="3.66718"
                           zFract="0.50634005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02142"
                           xFract="0.00295753"
                           y3="5.44977"
                           yFract="0.75246834"
                           z3="5.55244"
                           zFract="0.76664434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75788"
                           xFract="0.24271649"
                           y3="3.67795"
                           yFract="0.50782711"
                           z3="5.53503"
                           zFract="0.76424048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94078"
                           xFract="0.26797012"
                           y3="5.45604"
                           yFract="0.75333406"
                           z3="3.54568"
                           zFract="0.48956414"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56865"
                           xFract="0.49273568"
                           y3="7.15758"
                           yFract="0.98827149"
                           z3="7.1318"
                           zFract="0.98471196"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61713"
                           xFract="0.49942948"
                           y3="1.77899"
                           yFract="0.24563122"
                           z3="1.76268"
                           zFract="0.24337924"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46616"
                           xFract="0.75473136"
                           y3="7.15887"
                           yFract="0.98844961"
                           z3="1.84404"
                           zFract="0.25461289"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45318"
                           xFract="0.75293917"
                           y3="1.79479"
                           yFract="0.24781278"
                           z3="7.19777"
                           zFract="0.99382066"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61461"
                           xFract="0.49908154"
                           y3="0.04167"
                           yFract="0.00575352"
                           z3="3.58622"
                           zFract="0.49516163"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54434"
                           xFract="0.48937912"
                           y3="1.90827"
                           yFract="0.26348135"
                           z3="5.39763"
                           zFract="0.74526919"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40589"
                           xFract="0.74640968"
                           y3="7.23898"
                           yFract="0.99951067"
                           z3="5.50849"
                           zFract="0.76057601"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44239"
                           xFract="0.75144936"
                           y3="1.74979"
                           yFract="0.24159948"
                           z3="3.67225"
                           zFract="0.50704009"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66676"
                           xFract="0.50628206"
                           y3="3.65608"
                           yFract="0.50480744"
                           z3="7.21317"
                           zFract="0.99594699"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59481"
                           xFract="0.49634768"
                           y3="5.4002"
                           yFract="0.74562404"
                           z3="1.70605"
                           zFract="0.23556014"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50739"
                           xFract="0.76042413"
                           y3="3.58341"
                           yFract="0.49477365"
                           z3="1.8272"
                           zFract="0.25228774"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39408"
                           xFract="0.74477903"
                           y3="5.40359"
                           yFract="0.74609211"
                           z3="0.07081"
                           zFract="0.00977698"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63639"
                           xFract="0.50208877"
                           y3="3.6628"
                           yFract="0.50573529"
                           z3="3.48643"
                           zFract="0.48138329"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61925"
                           xFract="0.4997222"
                           y3="5.39464"
                           yFract="0.74485635"
                           z3="5.33808"
                           zFract="0.73704692"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.31856"
                           xFract="0.73435173"
                           y3="3.60267"
                           yFract="0.49743294"
                           z3="5.37105"
                           zFract="0.7415992"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42727"
                           xFract="0.74936169"
                           y3="5.43544"
                           yFract="0.75048975"
                           z3="3.6348"
                           zFract="0.50186924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s6;s3s6s7;s2;s1;s4s8s10;s1s10s11;s8s10s11;s13;s6s8s13s14;s10s11s13s15;;s3s4s8s11;;;s3s7s8s18;s7s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s9s18s24s26;s9s19s26s27;s8s11s16s18s22s24s26s27;s15s16s17s23s25s29;s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.515">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02311"
                           xFract="0.00319088"
                           y3="7.21283"
                           yFract="0.99590005"
                           z3="0.03846"
                           zFract="0.0053103"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18172"
                           xFract="0.99160458"
                           y3="1.79785"
                           yFract="0.24823528"
                           z3="1.7923"
                           zFract="0.24746898"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81993"
                           xFract="0.25128394"
                           y3="0.09597"
                           yFract="0.01325091"
                           z3="1.88327"
                           zFract="0.26002951"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85783"
                           xFract="0.25651693"
                           y3="1.78051"
                           yFract="0.24584109"
                           z3="0.03184"
                           zFract="0.00439626"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22925"
                           xFract="0.99816721"
                           y3="0.04339"
                           yFract="0.00599101"
                           z3="3.67753"
                           zFract="0.50776911"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0889"
                           xFract="0.01227473"
                           y3="1.76041"
                           yFract="0.24306582"
                           z3="5.54266"
                           zFract="0.76529398"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81924"
                           xFract="0.25118867"
                           y3="0.00019"
                           yFract="0.00002623"
                           z3="5.34429"
                           zFract="0.73790435"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75447"
                           xFract="0.24224566"
                           y3="1.82086"
                           yFract="0.25141235"
                           z3="3.61487"
                           zFract="0.49911743"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1791"
                           xFract="0.99124283"
                           y3="3.63427"
                           yFract="0.50179606"
                           z3="0.00591"
                           zFract="0.00081601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03065"
                           xFract="0.00423195"
                           y3="5.44918"
                           yFract="0.75238688"
                           z3="1.84325"
                           zFract="0.25450382"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8460"
                           xFract="0.25488352"
                           y3="3.57578"
                           yFract="0.49372015"
                           z3="1.78313"
                           zFract="0.24620284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77397"
                           xFract="0.24493809"
                           y3="5.41955"
                           yFract="0.74829576"
                           z3="0.01946"
                           zFract="0.00268691"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04917"
                           xFract="0.00678907"
                           y3="3.73452"
                           yFract="0.51563792"
                           z3="3.66447"
                           zFract="0.50596588"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02327"
                           xFract="0.00321297"
                           y3="5.45347"
                           yFract="0.75297921"
                           z3="5.5556"
                           zFract="0.76708065"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74656"
                           xFract="0.2411535"
                           y3="3.68276"
                           yFract="0.50849124"
                           z3="5.54122"
                           zFract="0.76509515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94439"
                           xFract="0.26846856"
                           y3="5.45832"
                           yFract="0.75364887"
                           z3="3.54539"
                           zFract="0.48952409"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5694"
                           xFract="0.49283924"
                           y3="7.1593"
                           yFract="0.98850898"
                           z3="7.13457"
                           zFract="0.98509442"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60631"
                           xFract="0.49793553"
                           y3="1.77229"
                           yFract="0.24470613"
                           z3="1.76596"
                           zFract="0.24383212"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46903"
                           xFract="0.75512763"
                           y3="7.16337"
                           yFract="0.98907094"
                           z3="1.83992"
                           zFract="0.25404403"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4553"
                           xFract="0.75323188"
                           y3="1.7944"
                           yFract="0.24775893"
                           z3="7.19938"
                           zFract="0.99404296"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61202"
                           xFract="0.49872393"
                           y3="0.03378"
                           yFract="0.00466412"
                           z3="3.58714"
                           zFract="0.49528866"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53986"
                           xFract="0.48876055"
                           y3="1.90006"
                           yFract="0.26234777"
                           z3="5.39387"
                           zFract="0.74475003"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40643"
                           xFract="0.74648424"
                           y3="7.23828"
                           yFract="0.99941402"
                           z3="5.50833"
                           zFract="0.76055392"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44364"
                           xFract="0.75162195"
                           y3="1.75978"
                           yFract="0.24297883"
                           z3="3.66722"
                           zFract="0.50634558"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65811"
                           xFract="0.50508773"
                           y3="3.6561"
                           yFract="0.5048102"
                           z3="7.21688"
                           zFract="0.99645925"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59213"
                           xFract="0.49597765"
                           y3="5.4074"
                           yFract="0.74661817"
                           z3="1.71587"
                           zFract="0.23691603"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50324"
                           xFract="0.75985112"
                           y3="3.58442"
                           yFract="0.4949131"
                           z3="1.83318"
                           zFract="0.25311342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39185"
                           xFract="0.74447113"
                           y3="5.39967"
                           yFract="0.74555086"
                           z3="0.06366"
                           zFract="0.00878975"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65115"
                           xFract="0.50412674"
                           y3="3.66362"
                           yFract="0.50584851"
                           z3="3.48726"
                           zFract="0.48149789"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62365"
                           xFract="0.50032972"
                           y3="5.3931"
                           yFract="0.74464372"
                           z3="5.33743"
                           zFract="0.73695717"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32151"
                           xFract="0.73475904"
                           y3="3.60705"
                           yFract="0.4980377"
                           z3="5.36684"
                           zFract="0.74101791"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42668"
                           xFract="0.74928022"
                           y3="5.42792"
                           yFract="0.74945143"
                           z3="3.63668"
                           zFract="0.50212882"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s6;s3s6s7;s2;s1;s4s8s10;s1s10s11;s8s10s11;s13;s6s8s13s14;s10s11s13s15;;s3s4s8s11;;;s3s7s8s18;s7s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s9s18s24s26;s9s19s26s27;s8s11s16s18s22s24s26s27;s15s16s17s23s25s29;s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.516">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01956"
                           xFract="0.00270072"
                           y3="7.20869"
                           yFract="0.99532842"
                           z3="0.03511"
                           zFract="0.00484776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18369"
                           xFract="0.99187659"
                           y3="1.80819"
                           yFract="0.24966296"
                           z3="1.79629"
                           zFract="0.24801989"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82042"
                           xFract="0.2513516"
                           y3="0.09489"
                           yFract="0.01310179"
                           z3="1.88498"
                           zFract="0.26026562"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85744"
                           xFract="0.25646308"
                           y3="1.77902"
                           yFract="0.24563536"
                           z3="0.02125"
                           zFract="0.00293406"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23231"
                           xFract="0.99858972"
                           y3="0.04603"
                           yFract="0.00635552"
                           z3="3.67719"
                           zFract="0.50772217"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08563"
                           xFract="0.01182323"
                           y3="1.75532"
                           yFract="0.24236302"
                           z3="5.5336"
                           zFract="0.76404303"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82578"
                           xFract="0.25209167"
                           y3="7.23443"
                           yFract="0.99888243"
                           z3="5.34285"
                           zFract="0.73770553"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76523"
                           xFract="0.24373133"
                           y3="1.82368"
                           yFract="0.25180172"
                           z3="3.61726"
                           zFract="0.49944743"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17401"
                           xFract="0.99054004"
                           y3="3.63236"
                           yFract="0.50153234"
                           z3="0.00782"
                           zFract="0.00107973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0276"
                           xFract="0.00381083"
                           y3="5.44471"
                           yFract="0.75176969"
                           z3="1.84387"
                           zFract="0.25458942"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85646"
                           xFract="0.25632777"
                           y3="3.5834"
                           yFract="0.49477226"
                           z3="1.79075"
                           zFract="0.24725496"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78045"
                           xFract="0.24583281"
                           y3="5.42073"
                           yFract="0.74845869"
                           z3="0.01387"
                           zFract="0.00191508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03634"
                           xFract="0.00501759"
                           y3="3.73229"
                           yFract="0.51533001"
                           z3="3.66192"
                           zFract="0.50561379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0245"
                           xFract="0.0033828"
                           y3="5.45714"
                           yFract="0.75348594"
                           z3="5.55767"
                           zFract="0.76736646"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73598"
                           xFract="0.23969268"
                           y3="3.68705"
                           yFract="0.50908357"
                           z3="5.54644"
                           zFract="0.7658159"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94679"
                           xFract="0.26879994"
                           y3="5.4603"
                           yFract="0.75392225"
                           z3="3.54542"
                           zFract="0.48952824"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57028"
                           xFract="0.49296074"
                           y3="7.16151"
                           yFract="0.98881412"
                           z3="7.13789"
                           zFract="0.98555283"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59655"
                           xFract="0.49658793"
                           y3="1.76592"
                           yFract="0.2438266"
                           z3="1.76927"
                           zFract="0.24428915"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47136"
                           xFract="0.75544934"
                           y3="7.16832"
                           yFract="0.9897544"
                           z3="1.83564"
                           zFract="0.25345308"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45683"
                           xFract="0.75344314"
                           y3="1.79401"
                           yFract="0.24770508"
                           z3="7.2012"
                           zFract="0.99429425"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61001"
                           xFract="0.4984464"
                           y3="0.02608"
                           yFract="0.00360095"
                           z3="3.58829"
                           zFract="0.49544744"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53571"
                           xFract="0.48818754"
                           y3="1.89156"
                           yFract="0.26117414"
                           z3="5.39024"
                           zFract="0.74424883"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4071"
                           xFract="0.74657675"
                           y3="7.2375"
                           yFract="0.99930632"
                           z3="5.50765"
                           zFract="0.76046003"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44485"
                           xFract="0.75178902"
                           y3="1.76991"
                           yFract="0.24437751"
                           z3="3.66219"
                           zFract="0.50565107"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64944"
                           xFract="0.50389063"
                           y3="3.65563"
                           yFract="0.50474531"
                           z3="7.22069"
                           zFract="0.99698531"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58975"
                           xFract="0.49564903"
                           y3="5.41488"
                           yFract="0.74765096"
                           z3="1.72593"
                           zFract="0.23830504"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49877"
                           xFract="0.75923394"
                           y3="3.58555"
                           yFract="0.49506912"
                           z3="1.83907"
                           zFract="0.25392667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3901"
                           xFract="0.7442295"
                           y3="5.39606"
                           yFract="0.74505242"
                           z3="0.05611"
                           zFract="0.0077473"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66531"
                           xFract="0.50608186"
                           y3="3.6637"
                           yFract="0.50585956"
                           z3="3.48862"
                           zFract="0.48168567"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62778"
                           xFract="0.50089996"
                           y3="5.39184"
                           yFract="0.74446975"
                           z3="5.33738"
                           zFract="0.73695027"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32548"
                           xFract="0.73530719"
                           y3="3.61133"
                           yFract="0.49862865"
                           z3="5.36297"
                           zFract="0.74048357"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42634"
                           xFract="0.74923328"
                           y3="5.42086"
                           yFract="0.74847664"
                           z3="3.63842"
                           zFract="0.50236906"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;;s3s6;s2;s1;s4s8s10;s1s10s11;s8s10s11;s7s13;s6s8s13s14;s7s10s11s13s15;s7;s3s4s8s11;;;s3s8s18;s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s9s18s24s26;s9s19s26s27;s8s11s16s18s22s24s26s27;s7s15s16s17s23s25s29;s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.517">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01611"
                           xFract="0.00222436"
                           y3="7.20487"
                           yFract="0.99480098"
                           z3="0.03198"
                           zFract="0.00441559"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18605"
                           xFract="0.99220244"
                           y3="1.81832"
                           yFract="0.25106165"
                           z3="1.80036"
                           zFract="0.24858185"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82054"
                           xFract="0.25136817"
                           y3="0.09308"
                           yFract="0.01285187"
                           z3="1.88597"
                           zFract="0.26040231"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85677"
                           xFract="0.25637057"
                           y3="1.77771"
                           yFract="0.24545449"
                           z3="0.01078"
                           zFract="0.00148843"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23521"
                           xFract="0.99899013"
                           y3="0.04799"
                           yFract="0.00662614"
                           z3="3.67669"
                           zFract="0.50765313"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08185"
                           xFract="0.01130131"
                           y3="1.75088"
                           yFract="0.24174998"
                           z3="5.52416"
                           zFract="0.76273962"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83225"
                           xFract="0.25298501"
                           y3="7.22613"
                           yFract="0.99773642"
                           z3="5.34199"
                           zFract="0.73758679"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77584"
                           xFract="0.24519629"
                           y3="1.82711"
                           yFract="0.25227531"
                           z3="3.61972"
                           zFract="0.49978709"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16929"
                           xFract="0.98988833"
                           y3="3.63028"
                           yFract="0.50124515"
                           z3="0.0098"
                           zFract="0.00135312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02477"
                           xFract="0.00342008"
                           y3="5.44027"
                           yFract="0.75115664"
                           z3="1.84448"
                           zFract="0.25467365"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86604"
                           xFract="0.25765051"
                           y3="3.59093"
                           yFract="0.49581196"
                           z3="1.79811"
                           zFract="0.24827118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78704"
                           xFract="0.24674271"
                           y3="5.42216"
                           yFract="0.74865613"
                           z3="0.00869"
                           zFract="0.00119986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02383"
                           xFract="0.00329029"
                           y3="3.72947"
                           yFract="0.51494065"
                           z3="3.65953"
                           zFract="0.50528379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02512"
                           xFract="0.0034684"
                           y3="5.46077"
                           yFract="0.75398715"
                           z3="5.55864"
                           zFract="0.76750039"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72614"
                           xFract="0.23833404"
                           y3="3.69078"
                           yFract="0.50959859"
                           z3="5.55066"
                           zFract="0.76639856"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94796"
                           xFract="0.26896148"
                           y3="5.46191"
                           yFract="0.75414455"
                           z3="3.54579"
                           zFract="0.48957932"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57131"
                           xFract="0.49310296"
                           y3="7.16419"
                           yFract="0.98918416"
                           z3="7.14172"
                           zFract="0.98608165"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58788"
                           xFract="0.49539083"
                           y3="1.75989"
                           yFract="0.24299402"
                           z3="1.77257"
                           zFract="0.24474479"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47317"
                           xFract="0.75569926"
                           y3="7.17369"
                           yFract="0.99049585"
                           z3="1.83123"
                           zFract="0.25284417"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45774"
                           xFract="0.75356878"
                           y3="1.79365"
                           yFract="0.24765538"
                           z3="7.20323"
                           zFract="0.99457454"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60866"
                           xFract="0.49826"
                           y3="0.01863"
                           yFract="0.00257231"
                           z3="3.58966"
                           zFract="0.4956366"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53195"
                           xFract="0.48766839"
                           y3="1.88287"
                           yFract="0.25997429"
                           z3="5.38677"
                           zFract="0.74376971"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40789"
                           xFract="0.74668582"
                           y3="7.23667"
                           yFract="0.99919172"
                           z3="5.50642"
                           zFract="0.7602902"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44601"
                           xFract="0.75194918"
                           y3="1.78007"
                           yFract="0.24578034"
                           z3="3.65718"
                           zFract="0.50495932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64083"
                           xFract="0.50270182"
                           y3="3.65468"
                           yFract="0.50461414"
                           z3="7.22458"
                           zFract="0.99752241"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58776"
                           xFract="0.49537426"
                           y3="5.42265"
                           yFract="0.74872379"
                           z3="1.73613"
                           zFract="0.23971339"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49398"
                           xFract="0.75857256"
                           y3="3.58681"
                           yFract="0.49524309"
                           z3="1.84474"
                           zFract="0.25470955"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38879"
                           xFract="0.74404862"
                           y3="5.39276"
                           yFract="0.74459677"
                           z3="0.04825"
                           zFract="0.00666204"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67877"
                           xFract="0.50794033"
                           y3="3.66305"
                           yFract="0.50576981"
                           z3="3.49053"
                           zFract="0.48194939"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63163"
                           xFract="0.50143155"
                           y3="5.39084"
                           yFract="0.74433167"
                           z3="5.33795"
                           zFract="0.73702897"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3304"
                           xFract="0.73598652"
                           y3="3.61542"
                           yFract="0.49919338"
                           z3="5.35956"
                           zFract="0.74001274"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42628"
                           xFract="0.74922499"
                           y3="5.41437"
                           yFract="0.74758054"
                           z3="3.63999"
                           zFract="0.50258584"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;;s3s6;s2;s1;s4s8s10;s1s10s11;s8s10s11;s7s13;s6s8s13s14;s7s10s11s13s15;s7;s3s4s8s11;;;s3s8s18;s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s9s18s24s26;s9s19s26s27;s8s11s16s18s22s24s26s27;s7s15s16s17s23s25s29;s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.518">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01278"
                           xFract="0.00176458"
                           y3="7.20141"
                           yFract="0.99432325"
                           z3="0.02911"
                           zFract="0.00401932"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18883"
                           xFract="0.99258629"
                           y3="1.82819"
                           yFract="0.25242443"
                           z3="1.80449"
                           zFract="0.24915209"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82023"
                           xFract="0.25132537"
                           y3="0.09057"
                           yFract="0.01250531"
                           z3="1.88623"
                           zFract="0.26043821"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85579"
                           xFract="0.25623526"
                           y3="1.77658"
                           yFract="0.24529846"
                           z3="0.00048"
                           zFract="0.00006628"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23794"
                           xFract="0.99936707"
                           y3="0.04928"
                           yFract="0.00680426"
                           z3="3.6760"
                           zFract="0.50755786"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07759"
                           xFract="0.01071312"
                           y3="1.74708"
                           yFract="0.2412253"
                           z3="5.51437"
                           zFract="0.76138788"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8386"
                           xFract="0.25386178"
                           y3="7.21784"
                           yFract="0.9965918"
                           z3="5.34168"
                           zFract="0.73754398"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78624"
                           xFract="0.24663225"
                           y3="1.83113"
                           yFract="0.25283037"
                           z3="3.62227"
                           zFract="0.50013918"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16495"
                           xFract="0.98928909"
                           y3="3.62805"
                           yFract="0.50093724"
                           z3="0.01184"
                           zFract="0.00163479"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02219"
                           xFract="0.00306385"
                           y3="5.43589"
                           yFract="0.75055188"
                           z3="1.84506"
                           zFract="0.25475373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87472"
                           xFract="0.25884899"
                           y3="3.59834"
                           yFract="0.49683508"
                           z3="1.80521"
                           zFract="0.2492515"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79372"
                           xFract="0.24766504"
                           y3="5.42387"
                           yFract="0.74889224"
                           z3="0.00398"
                           zFract="0.00054953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01175"
                           xFract="0.00162236"
                           y3="3.72607"
                           yFract="0.5144712"
                           z3="3.65734"
                           zFract="0.50498141"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02512"
                           xFract="0.0034684"
                           y3="5.46433"
                           yFract="0.75447869"
                           z3="5.55851"
                           zFract="0.76748244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71706"
                           xFract="0.23708033"
                           y3="3.69393"
                           yFract="0.51003352"
                           z3="5.55383"
                           zFract="0.76683626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94787"
                           xFract="0.26894906"
                           y3="5.46309"
                           yFract="0.75430748"
                           z3="3.54654"
                           zFract="0.48968288"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57252"
                           xFract="0.49327003"
                           y3="7.16732"
                           yFract="0.98961633"
                           z3="7.14606"
                           zFract="0.98668089"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5803"
                           xFract="0.49434424"
                           y3="1.75424"
                           yFract="0.2422139"
                           z3="1.77584"
                           zFract="0.24519629"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47449"
                           xFract="0.75588151"
                           y3="7.17942"
                           yFract="0.99128702"
                           z3="1.82673"
                           zFract="0.25222284"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45805"
                           xFract="0.75361159"
                           y3="1.79332"
                           yFract="0.24760981"
                           z3="7.20543"
                           zFract="0.9948783"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60803"
                           xFract="0.49817301"
                           y3="0.01145"
                           yFract="0.00158094"
                           z3="3.59122"
                           zFract="0.495852"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52866"
                           xFract="0.48721413"
                           y3="1.87408"
                           yFract="0.25876062"
                           z3="5.3835"
                           zFract="0.74331821"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40876"
                           xFract="0.74680595"
                           y3="7.23582"
                           yFract="0.99907436"
                           z3="5.50463"
                           zFract="0.76004305"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44707"
                           xFract="0.75209554"
                           y3="1.79016"
                           yFract="0.2471735"
                           z3="3.65222"
                           zFract="0.50427448"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63233"
                           xFract="0.5015282"
                           y3="3.65324"
                           yFract="0.50441531"
                           z3="7.2285"
                           zFract="0.99806366"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58621"
                           xFract="0.49516025"
                           y3="5.43067"
                           yFract="0.74983114"
                           z3="1.74635"
                           zFract="0.2411245"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48886"
                           xFract="0.75786563"
                           y3="3.58819"
                           yFract="0.49543364"
                           z3="1.8501"
                           zFract="0.25544962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38785"
                           xFract="0.74391883"
                           y3="5.38976"
                           yFract="0.74418255"
                           z3="0.04017"
                           zFract="0.00554641"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69144"
                           xFract="0.50968972"
                           y3="3.66168"
                           yFract="0.50558065"
                           z3="3.49299"
                           zFract="0.48228905"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63519"
                           xFract="0.50192309"
                           y3="5.39007"
                           yFract="0.74422536"
                           z3="5.33915"
                           zFract="0.73719466"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33619"
                           xFract="0.73678596"
                           y3="3.61926"
                           yFract="0.49972358"
                           z3="5.35668"
                           zFract="0.73961508"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42653"
                           xFract="0.74925951"
                           y3="5.40857"
                           yFract="0.74677971"
                           z3="3.64137"
                           zFract="0.50277638"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;;s3s6;s2;s1;s4s8s10;s1s10s11;s8s10s11;s7s13;s6s8s13s14;s7s10s11s13s15;s7;s3s4s8s11;;;s3s8s18;s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s9s18s24s26;s9s19s26s27;s8s11s16s18s22s24s26s27;s7s15s16s17s23s25s29;s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.519">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00961"
                           xFract="0.00132689"
                           y3="7.19835"
                           yFract="0.99390075"
                           z3="0.02653"
                           zFract="0.00366309"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19208"
                           xFract="0.99303502"
                           y3="1.83778"
                           yFract="0.25374856"
                           z3="1.80865"
                           zFract="0.24972648"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81944"
                           xFract="0.25121629"
                           y3="0.08739"
                           yFract="0.01206624"
                           z3="1.88575"
                           zFract="0.26037194"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85446"
                           xFract="0.25605162"
                           y3="1.77563"
                           yFract="0.24516729"
                           z3="7.23293"
                           zFract="0.99867532"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2405"
                           xFract="0.99972054"
                           y3="0.04994"
                           yFract="0.00689539"
                           z3="3.67509"
                           zFract="0.50743222"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07288"
                           xFract="0.01006279"
                           y3="1.74389"
                           yFract="0.24078484"
                           z3="5.50429"
                           zFract="0.7599961"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84479"
                           xFract="0.25471645"
                           y3="7.2096"
                           yFract="0.99545407"
                           z3="5.34192"
                           zFract="0.73757712"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79638"
                           xFract="0.24803232"
                           y3="1.8357"
                           yFract="0.25346136"
                           z3="3.62488"
                           zFract="0.50049955"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16101"
                           xFract="0.98874508"
                           y3="3.62568"
                           yFract="0.50061001"
                           z3="0.01395"
                           zFract="0.00192612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01984"
                           xFract="0.00273938"
                           y3="5.4316"
                           yFract="0.74995954"
                           z3="1.84558"
                           zFract="0.25482553"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88248"
                           xFract="0.25992044"
                           y3="3.60561"
                           yFract="0.49783887"
                           z3="1.81201"
                           zFract="0.2501904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80044"
                           xFract="0.24859289"
                           y3="5.42585"
                           yFract="0.74916562"
                           z3="7.2423"
                           zFract="0.99996907"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00018"
                           xFract="0.00002485"
                           y3="3.72211"
                           yFract="0.51392443"
                           z3="3.65535"
                           zFract="0.50470665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02452"
                           xFract="0.00338556"
                           y3="5.46782"
                           yFract="0.75496056"
                           z3="5.55729"
                           zFract="0.76731399"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70875"
                           xFract="0.23593294"
                           y3="3.69646"
                           yFract="0.51038284"
                           z3="5.55595"
                           zFract="0.76712897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94651"
                           xFract="0.26876128"
                           y3="5.46378"
                           yFract="0.75440275"
                           z3="3.5477"
                           zFract="0.48984304"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57394"
                           xFract="0.49346609"
                           y3="7.17088"
                           yFract="0.99010787"
                           z3="7.15088"
                           zFract="0.9873464"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57381"
                           xFract="0.49344814"
                           y3="1.74897"
                           yFract="0.24148626"
                           z3="1.77906"
                           zFract="0.24564088"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47535"
                           xFract="0.75600026"
                           y3="7.18549"
                           yFract="0.99212512"
                           z3="1.82216"
                           zFract="0.25159185"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45774"
                           xFract="0.75356878"
                           y3="1.79305"
                           yFract="0.24757253"
                           z3="7.20781"
                           zFract="0.99520692"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60817"
                           xFract="0.49819234"
                           y3="0.00458"
                           yFract="0.00063238"
                           z3="3.59296"
                           zFract="0.49609225"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52589"
                           xFract="0.48683166"
                           y3="1.86526"
                           yFract="0.25754281"
                           z3="5.38043"
                           zFract="0.74289433"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40971"
                           xFract="0.74693712"
                           y3="7.23497"
                           yFract="0.99895699"
                           z3="5.50228"
                           zFract="0.75971857"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44804"
                           xFract="0.75222947"
                           y3="1.80007"
                           yFract="0.24854181"
                           z3="3.64732"
                           zFract="0.50359792"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62399"
                           xFract="0.50037666"
                           y3="3.65133"
                           yFract="0.50415159"
                           z3="7.23243"
                           zFract="0.99860629"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58516"
                           xFract="0.49501527"
                           y3="5.43892"
                           yFract="0.75097024"
                           z3="1.75653"
                           zFract="0.24253009"/>
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                           id="a27"
                           x3="5.48341"
                           xFract="0.75711313"
                           y3="3.58971"
                           yFract="0.49564351"
                           z3="1.85502"
                           zFract="0.25612894"/>
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                           id="a28"
                           x3="5.38721"
                           xFract="0.74383047"
                           y3="5.38704"
                           yFract="0.74380699"
                           z3="0.03192"
                           zFract="0.0044073"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70325"
                           xFract="0.51132036"
                           y3="3.65961"
                           yFract="0.50529484"
                           z3="3.49602"
                           zFract="0.48270741"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63844"
                           xFract="0.50237183"
                           y3="5.38949"
                           yFract="0.74414527"
                           z3="5.34097"
                           zFract="0.73744595"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34279"
                           xFract="0.73769724"
                           y3="3.62278"
                           yFract="0.5002096"
                           z3="5.35444"
                           zFract="0.7393058"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42711"
                           xFract="0.74933959"
                           y3="5.40356"
                           yFract="0.74608797"
                           z3="3.64252"
                           zFract="0.50293516"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a7 a30" order="S"/>
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                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;s2;s1;s8s10;s7;s8s10s11;s7s12s13;s4s6s8s12s13s14;s7s10s11s13s15;s7s12;s3s8s11;;;s3s8s18;s4s8s15s20s21;s17;s2s5s18s21s22;s4s12s15s20s22;s11s16s19;s2s9s18s24s26;s9s19s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s17s23s25s29;s20s22s24s25s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.520">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00661"
                           xFract="0.00091267"
                           y3="7.19569"
                           yFract="0.99353347"
                           z3="0.02425"
                           zFract="0.00334828"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19583"
                           xFract="0.9935528"
                           y3="1.84706"
                           yFract="0.25502988"
                           z3="1.81283"
                           zFract="0.25030362"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81811"
                           xFract="0.25103265"
                           y3="0.08358"
                           yFract="0.01154018"
                           z3="1.88455"
                           zFract="0.26020625"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85277"
                           xFract="0.25581828"
                           y3="1.77484"
                           yFract="0.24505821"
                           z3="7.22312"
                           zFract="0.99732082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00035"
                           xFract="0.00004833"
                           y3="0.04997"
                           yFract="0.00689953"
                           z3="3.67393"
                           zFract="0.50727205"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06775"
                           xFract="0.00935447"
                           y3="1.74132"
                           yFract="0.24042999"
                           z3="5.49394"
                           zFract="0.75856704"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85076"
                           xFract="0.25554075"
                           y3="7.20145"
                           yFract="0.99432877"
                           z3="5.3427"
                           zFract="0.73768482"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80624"
                           xFract="0.24939372"
                           y3="1.8408"
                           yFract="0.25416554"
                           z3="3.62754"
                           zFract="0.50086682"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15748"
                           xFract="0.98825768"
                           y3="3.62319"
                           yFract="0.50026621"
                           z3="0.01611"
                           zFract="0.00222436"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01773"
                           xFract="0.00244804"
                           y3="5.4274"
                           yFract="0.74937964"
                           z3="1.84601"
                           zFract="0.2548849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88933"
                           xFract="0.26086624"
                           y3="3.61271"
                           yFract="0.4988192"
                           z3="1.81853"
                           zFract="0.25109064"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80717"
                           xFract="0.24952213"
                           y3="5.4281"
                           yFract="0.74947629"
                           z3="7.23863"
                           zFract="0.99946234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23173"
                           xFract="0.99850964"
                           y3="3.7176"
                           yFract="0.51330172"
                           z3="3.65358"
                           zFract="0.50446226"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02334"
                           xFract="0.00322263"
                           y3="5.47121"
                           yFract="0.75542863"
                           z3="5.5550"
                           zFract="0.7669978"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70119"
                           xFract="0.23488911"
                           y3="3.69837"
                           yFract="0.51064656"
                           z3="5.5570"
                           zFract="0.76727395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94388"
                           xFract="0.26839814"
                           y3="5.46393"
                           yFract="0.75442346"
                           z3="3.54929"
                           zFract="0.49006258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5756"
                           xFract="0.49369529"
                           y3="7.17487"
                           yFract="0.99065878"
                           z3="7.15616"
                           zFract="0.98807543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56838"
                           xFract="0.4926984"
                           y3="1.7441"
                           yFract="0.24081384"
                           z3="1.78221"
                           zFract="0.24607582"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47577"
                           xFract="0.75605825"
                           y3="7.19185"
                           yFract="0.99300327"
                           z3="1.81755"
                           zFract="0.25095533"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45682"
                           xFract="0.75344176"
                           y3="1.79283"
                           yFract="0.24754216"
                           z3="7.21033"
                           zFract="0.99555486"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60911"
                           xFract="0.49832213"
                           y3="7.24059"
                           yFract="0.99973297"
                           z3="3.59487"
                           zFract="0.49635597"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5237"
                           xFract="0.48652928"
                           y3="1.85647"
                           yFract="0.25632915"
                           z3="5.3776"
                           zFract="0.74250358"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41072"
                           xFract="0.74707657"
                           y3="7.23414"
                           yFract="0.99884239"
                           z3="5.49938"
                           zFract="0.75931816"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44889"
                           xFract="0.75234683"
                           y3="1.80971"
                           yFract="0.24987283"
                           z3="3.6425"
                           zFract="0.5029324"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61585"
                           xFract="0.49925275"
                           y3="3.64896"
                           yFract="0.50382436"
                           z3="7.23635"
                           zFract="0.99914753"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58465"
                           xFract="0.49494486"
                           y3="5.44739"
                           yFract="0.75213972"
                           z3="1.76659"
                           zFract="0.24391911"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47763"
                           xFract="0.75631506"
                           y3="3.59138"
                           yFract="0.49587409"
                           z3="1.85939"
                           zFract="0.25673232"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38683"
                           xFract="0.743778"
                           y3="5.38459"
                           yFract="0.74346871"
                           z3="0.02359"
                           zFract="0.00325715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.7141"
                           xFract="0.51281846"
                           y3="3.65688"
                           yFract="0.5049179"
                           z3="3.49963"
                           zFract="0.48320585"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64137"
                           xFract="0.50277638"
                           y3="5.38907"
                           yFract="0.74408728"
                           z3="5.3434"
                           zFract="0.73778147"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35015"
                           xFract="0.73871347"
                           y3="3.62594"
                           yFract="0.50064591"
                           z3="5.35291"
                           zFract="0.73909455"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42803"
                           xFract="0.74946662"
                           y3="5.39944"
                           yFract="0.7455191"
                           z3="3.64344"
                           zFract="0.50306219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;;s3s5s6;s2;s1;s8s10;s7;s2;s7s12;s4s6s8s12s14;s7s10s11s15;s7s12;s3s8s11;;;s7s16s19;s4s8s15s20;s17s21;s2s13s18s22;s4s12s15s20s22;s11s16s19s21;s2s9s13s18s24s26;s9s19s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s25s29;s13s20s22s24s25s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.521">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00379"
                           xFract="0.0005233"
                           y3="7.19348"
                           yFract="0.99322833"
                           z3="0.0223"
                           zFract="0.00307904"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2001"
                           xFract="0.99414237"
                           y3="1.85602"
                           yFract="0.25626701"
                           z3="1.81701"
                           zFract="0.25088077"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81622"
                           xFract="0.25077169"
                           y3="0.07919"
                           yFract="0.01093403"
                           z3="1.88264"
                           zFract="0.25994253"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85068"
                           xFract="0.2555297"
                           y3="1.77421"
                           yFract="0.24497123"
                           z3="7.21362"
                           zFract="0.99600913"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00256"
                           xFract="0.00035347"
                           y3="0.04941"
                           yFract="0.00682221"
                           z3="3.67249"
                           zFract="0.50707322"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06223"
                           xFract="0.00859231"
                           y3="1.73933"
                           yFract="0.24015523"
                           z3="5.48336"
                           zFract="0.75710622"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85649"
                           xFract="0.25633191"
                           y3="7.19343"
                           yFract="0.99322142"
                           z3="5.34401"
                           zFract="0.73786569"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81577"
                           xFract="0.25070956"
                           y3="1.84638"
                           yFract="0.25493599"
                           z3="3.63023"
                           zFract="0.50123824"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15437"
                           xFract="0.98782828"
                           y3="3.6206"
                           yFract="0.4999086"
                           z3="0.01833"
                           zFract="0.00253089"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01584"
                           xFract="0.00218708"
                           y3="5.42332"
                           yFract="0.7488163"
                           z3="1.84632"
                           zFract="0.2549277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89526"
                           xFract="0.26168501"
                           y3="3.61963"
                           yFract="0.49977466"
                           z3="1.82475"
                           zFract="0.25194946"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81389"
                           xFract="0.25044998"
                           y3="5.43061"
                           yFract="0.74982285"
                           z3="7.23552"
                           zFract="0.99903293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22141"
                           xFract="0.99708472"
                           y3="3.71254"
                           yFract="0.51260306"
                           z3="3.65203"
                           zFract="0.50424824"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0216"
                           xFract="0.00298239"
                           y3="5.47449"
                           yFract="0.75588151"
                           z3="5.55164"
                           zFract="0.76653388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69438"
                           xFract="0.23394883"
                           y3="3.69964"
                           yFract="0.51082192"
                           z3="5.55698"
                           zFract="0.76727119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93998"
                           xFract="0.26785966"
                           y3="5.46349"
                           yFract="0.75436271"
                           z3="3.55134"
                           zFract="0.49034563"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57752"
                           xFract="0.49396039"
                           y3="7.17925"
                           yFract="0.99126354"
                           z3="7.1619"
                           zFract="0.98886797"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5640"
                           xFract="0.49209364"
                           y3="1.73963"
                           yFract="0.24019665"
                           z3="1.78528"
                           zFract="0.2464997"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4758"
                           xFract="0.75606239"
                           y3="7.1985"
                           yFract="0.99392146"
                           z3="1.81293"
                           zFract="0.25031743"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45531"
                           xFract="0.75323327"
                           y3="1.79269"
                           yFract="0.24752282"
                           z3="7.21299"
                           zFract="0.99592214"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61086"
                           xFract="0.49856376"
                           y3="7.23444"
                           yFract="0.99888381"
                           z3="3.59692"
                           zFract="0.49663902"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52217"
                           xFract="0.48631803"
                           y3="1.84776"
                           yFract="0.25512653"
                           z3="5.37502"
                           zFract="0.74214735"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41175"
                           xFract="0.74721879"
                           y3="7.23336"
                           yFract="0.9987347"
                           z3="5.49591"
                           zFract="0.75883905"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44962"
                           xFract="0.75244763"
                           y3="1.81899"
                           yFract="0.25115416"
                           z3="3.63778"
                           zFract="0.5022807"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60795"
                           xFract="0.49816197"
                           y3="3.64614"
                           yFract="0.50343499"
                           z3="7.24023"
                           zFract="0.99968326"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58474"
                           xFract="0.49495728"
                           y3="5.45604"
                           yFract="0.75333406"
                           z3="1.77647"
                           zFract="0.24528327"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47153"
                           xFract="0.75547282"
                           y3="3.59321"
                           yFract="0.49612676"
                           z3="1.86311"
                           zFract="0.25724595"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38664"
                           xFract="0.74375176"
                           y3="5.38241"
                           yFract="0.74316771"
                           z3="0.01522"
                           zFract="0.00210148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.72392"
                           xFract="0.51417434"
                           y3="3.65351"
                           yFract="0.50445259"
                           z3="3.50384"
                           zFract="0.48378714"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64399"
                           xFract="0.50313813"
                           y3="5.38878"
                           yFract="0.74404724"
                           z3="5.34644"
                           zFract="0.73820121"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35819"
                           xFract="0.73982358"
                           y3="3.62867"
                           yFract="0.50102285"
                           z3="5.35217"
                           zFract="0.73899237"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4293"
                           xFract="0.74964198"
                           y3="5.39627"
                           yFract="0.74508141"
                           z3="3.6441"
                           zFract="0.50315332"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;;s3s5s6;s2;s1;s8s10;s7;s2;s7s12;s4s6s8s12s14;s7s10s11s15;s7s12;s3s8s11;;;s7s16s19;s4s8s15s20;s17s21;s2s13s18s22;s4s12s15s20s22;s11s16s19s21;s2s9s13s18s24s26;s9s19s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s25s29;s13s20s22s24s25s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.522">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00117"
                           xFract="0.00016155"
                           y3="7.19172"
                           yFract="0.99298532"
                           z3="0.02067"
                           zFract="0.00285398"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20493"
                           xFract="0.99480927"
                           y3="1.86463"
                           yFract="0.25745583"
                           z3="1.82117"
                           zFract="0.25145516"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81374"
                           xFract="0.25042927"
                           y3="0.07425"
                           yFract="0.01025195"
                           z3="1.88004"
                           zFract="0.25958354"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84816"
                           xFract="0.25518176"
                           y3="1.77374"
                           yFract="0.24490633"
                           z3="7.20446"
                           zFract="0.99474437"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00458"
                           xFract="0.00063238"
                           y3="0.04828"
                           yFract="0.00666618"
                           z3="3.67076"
                           zFract="0.50683436"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05635"
                           xFract="0.00778044"
                           y3="1.73792"
                           yFract="0.23996054"
                           z3="5.47258"
                           zFract="0.75561779"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86193"
                           xFract="0.25708303"
                           y3="7.18556"
                           yFract="0.99213479"
                           z3="5.34583"
                           zFract="0.73811699"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82494"
                           xFract="0.25197569"
                           y3="1.8524"
                           yFract="0.25576719"
                           z3="3.63295"
                           zFract="0.5016138"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1517"
                           xFract="0.98745962"
                           y3="3.61792"
                           yFract="0.49953856"
                           z3="0.0206"
                           zFract="0.00284431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01417"
                           xFract="0.0019565"
                           y3="5.41937"
                           yFract="0.74827091"
                           z3="1.8465"
                           zFract="0.25495256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90028"
                           xFract="0.26237814"
                           y3="3.62636"
                           yFract="0.5007039"
                           z3="1.83068"
                           zFract="0.25276823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82056"
                           xFract="0.25137093"
                           y3="5.43338"
                           yFract="0.75020532"
                           z3="7.23298"
                           zFract="0.99868223"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21184"
                           xFract="0.99576336"
                           y3="3.70696"
                           yFract="0.51183262"
                           z3="3.6507"
                           zFract="0.50406461"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01932"
                           xFract="0.00266758"
                           y3="5.47764"
                           yFract="0.75631644"
                           z3="5.54723"
                           zFract="0.76592497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68831"
                           xFract="0.23311072"
                           y3="3.70029"
                           yFract="0.51091167"
                           z3="5.55589"
                           zFract="0.76712069"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9348"
                           xFract="0.26714444"
                           y3="5.46245"
                           yFract="0.75421911"
                           z3="3.55388"
                           zFract="0.49069634"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57974"
                           xFract="0.49426692"
                           y3="7.18404"
                           yFract="0.99192491"
                           z3="7.16808"
                           zFract="0.98972126"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56062"
                           xFract="0.49162695"
                           y3="1.73558"
                           yFract="0.23963745"
                           z3="1.78826"
                           zFract="0.24691116"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47546"
                           xFract="0.75601544"
                           y3="7.2054"
                           yFract="0.99487416"
                           z3="1.80832"
                           zFract="0.24968091"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45321"
                           xFract="0.75294331"
                           y3="1.79262"
                           yFract="0.24751316"
                           z3="7.21578"
                           zFract="0.99630736"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61344"
                           xFract="0.49891999"
                           y3="7.22868"
                           yFract="0.99808851"
                           z3="3.59912"
                           zFract="0.49694278"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52134"
                           xFract="0.48620343"
                           y3="1.83917"
                           yFract="0.25394048"
                           z3="5.37274"
                           zFract="0.74183254"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4128"
                           xFract="0.74736376"
                           y3="7.23266"
                           yFract="0.99863804"
                           z3="5.49189"
                           zFract="0.75828399"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45023"
                           xFract="0.75253185"
                           y3="1.82782"
                           yFract="0.25237334"
                           z3="3.63317"
                           zFract="0.50164418"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60033"
                           xFract="0.49710985"
                           y3="3.64287"
                           yFract="0.50298349"
                           z3="0.00153"
                           zFract="0.00021125"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58546"
                           xFract="0.4950567"
                           y3="5.46485"
                           yFract="0.75455049"
                           z3="1.78613"
                           zFract="0.24661706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46512"
                           xFract="0.75458777"
                           y3="3.59522"
                           yFract="0.49640429"
                           z3="1.86606"
                           zFract="0.25765327"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38661"
                           xFract="0.74374762"
                           y3="5.38048"
                           yFract="0.74290123"
                           z3="0.00688"
                           zFract="0.00094995"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.73263"
                           xFract="0.51537696"
                           y3="3.64954"
                           yFract="0.50390444"
                           z3="3.50868"
                           zFract="0.48445542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64629"
                           xFract="0.5034557"
                           y3="5.38858"
                           yFract="0.74401963"
                           z3="5.35008"
                           zFract="0.7387038"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36688"
                           xFract="0.74102343"
                           y3="3.63096"
                           yFract="0.50133904"
                           z3="5.35228"
                           zFract="0.73900756"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43091"
                           xFract="0.74986427"
                           y3="5.39412"
                           yFract="0.74478455"
                           z3="3.64449"
                           zFract="0.50320717"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a7 a12" order="S"/>
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                     <bond atomRefs2="a7 a14" order="S"/>
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                     <bond atomRefs2="a7 a21" order="S"/>
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                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;;s3s5s6;s2;s1;s8s10;s7;s2;s7s12;s4s6s8s12s14;s7s10s11s15;s7s12;s3s8s11;;;s7s16s19;s4s8s15s20;s17s21;s2s13s18s22;s11s18;s11s16s19s21s25;s2s9s13s18s24s25s26;s9s19s25s26s27;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s29;s13s20s22s24s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.523">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24127"
                           xFract="0.99982686"
                           y3="7.19043"
                           yFract="0.9928072"
                           z3="0.01936"
                           zFract="0.0026731"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21034"
                           xFract="0.99555625"
                           y3="1.87288"
                           yFract="0.25859493"
                           z3="1.8253"
                           zFract="0.2520254"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81066"
                           xFract="0.250004"
                           y3="0.06881"
                           yFract="0.00950083"
                           z3="1.87679"
                           zFract="0.2591348"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84519"
                           xFract="0.25477168"
                           y3="1.77342"
                           yFract="0.24486215"
                           z3="7.19564"
                           zFract="0.99352657"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00645"
                           xFract="0.00089057"
                           y3="0.0466"
                           yFract="0.00643422"
                           z3="3.66869"
                           zFract="0.50654855"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0501"
                           xFract="0.00691748"
                           y3="1.73707"
                           yFract="0.23984318"
                           z3="5.46163"
                           zFract="0.75410589"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86705"
                           xFract="0.25778996"
                           y3="7.17788"
                           yFract="0.99107438"
                           z3="5.34816"
                           zFract="0.7384387"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83373"
                           xFract="0.25318936"
                           y3="1.85882"
                           yFract="0.25665362"
                           z3="3.63566"
                           zFract="0.50198798"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14949"
                           xFract="0.98715448"
                           y3="3.61517"
                           yFract="0.49915886"
                           z3="0.02289"
                           zFract="0.0031605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01269"
                           xFract="0.00175215"
                           y3="5.41556"
                           yFract="0.74774485"
                           z3="1.84652"
                           zFract="0.25495532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9044"
                           xFract="0.26294701"
                           y3="3.6329"
                           yFract="0.5016069"
                           z3="1.83632"
                           zFract="0.25354697"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82715"
                           xFract="0.25228083"
                           y3="5.43637"
                           yFract="0.75061815"
                           z3="7.23101"
                           zFract="0.99841022"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20306"
                           xFract="0.99455107"
                           y3="3.70087"
                           yFract="0.51099175"
                           z3="3.64958"
                           zFract="0.50390996"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01655"
                           xFract="0.00228511"
                           y3="5.48065"
                           yFract="0.75673205"
                           z3="5.5418"
                           zFract="0.76517523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68298"
                           xFract="0.23237479"
                           y3="3.70031"
                           yFract="0.51091443"
                           z3="5.55372"
                           zFract="0.76682107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92837"
                           xFract="0.26625663"
                           y3="5.46077"
                           yFract="0.75398715"
                           z3="3.55694"
                           zFract="0.49111884"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58227"
                           xFract="0.49461624"
                           y3="7.18922"
                           yFract="0.99264013"
                           z3="7.17468"
                           zFract="0.99063255"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55823"
                           xFract="0.49129696"
                           y3="1.73194"
                           yFract="0.23913487"
                           z3="1.79113"
                           zFract="0.24730743"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47479"
                           xFract="0.75592294"
                           y3="7.21252"
                           yFract="0.99585725"
                           z3="1.80373"
                           zFract="0.24904716"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45054"
                           xFract="0.75257465"
                           y3="1.79262"
                           yFract="0.24751316"
                           z3="7.21867"
                           zFract="0.9967064"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61684"
                           xFract="0.49938944"
                           y3="7.22332"
                           yFract="0.99734844"
                           z3="3.60144"
                           zFract="0.49726311"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52129"
                           xFract="0.48619652"
                           y3="1.83072"
                           yFract="0.25277376"
                           z3="5.37076"
                           zFract="0.74155916"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41385"
                           xFract="0.74750874"
                           y3="7.23204"
                           yFract="0.99855244"
                           z3="5.48733"
                           zFract="0.75765438"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4507"
                           xFract="0.75259675"
                           y3="1.83612"
                           yFract="0.25351935"
                           z3="3.62866"
                           zFract="0.50102147"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59301"
                           xFract="0.49609915"
                           y3="3.63918"
                           yFract="0.502474"
                           z3="0.00529"
                           zFract="0.00073041"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58683"
                           xFract="0.49524586"
                           y3="5.47378"
                           yFract="0.75578348"
                           z3="1.79552"
                           zFract="0.24791357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45839"
                           xFract="0.75365853"
                           y3="3.59741"
                           yFract="0.49670667"
                           z3="1.86816"
                           zFract="0.25794323"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38669"
                           xFract="0.74375867"
                           y3="5.37879"
                           yFract="0.74266789"
                           z3="7.24114"
                           zFract="0.99980891"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74015"
                           xFract="0.51641527"
                           y3="3.64502"
                           yFract="0.50328035"
                           z3="3.51417"
                           zFract="0.48521344"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64829"
                           xFract="0.50373185"
                           y3="5.38843"
                           yFract="0.74399892"
                           z3="5.35431"
                           zFract="0.73928785"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37616"
                           xFract="0.74230475"
                           y3="3.63277"
                           yFract="0.50158895"
                           z3="5.35331"
                           zFract="0.73914978"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43288"
                           xFract="0.75013628"
                           y3="5.39305"
                           yFract="0.74463681"
                           z3="3.64461"
                           zFract="0.50322374"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;;s3s5s6;s2;;s8s10;s7;s2;s7s12;s4s6s8s12s14;s7s10s11s15;s7s12;s3s8s11;s1;;s7s16s19;s4s8s15s20;s17s21;s2s13s18s22;s11s18;s11s16s19s21s25;s2s9s13s18s24s25s26;s17s23;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s28s29;s13s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.524">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23906"
                           xFract="0.99952171"
                           y3="7.18962"
                           yFract="0.99269536"
                           z3="0.01836"
                           zFract="0.00253503"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21634"
                           xFract="0.99638469"
                           y3="1.88076"
                           yFract="0.25968295"
                           z3="1.82938"
                           zFract="0.25258874"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80698"
                           xFract="0.24949589"
                           y3="0.0629"
                           yFract="0.00868482"
                           z3="1.87291"
                           zFract="0.25859907"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84175"
                           xFract="0.25429671"
                           y3="1.77323"
                           yFract="0.24483592"
                           z3="7.1872"
                           zFract="0.99236123"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00815"
                           xFract="0.0011253"
                           y3="0.0444"
                           yFract="0.00613046"
                           z3="3.66626"
                           zFract="0.50621303"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04353"
                           xFract="0.00601034"
                           y3="1.73675"
                           yFract="0.239799"
                           z3="5.45053"
                           zFract="0.75257327"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87182"
                           xFract="0.25844857"
                           y3="7.17042"
                           yFract="0.99004435"
                           z3="5.35098"
                           zFract="0.73882807"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84209"
                           xFract="0.25434365"
                           y3="1.86559"
                           yFract="0.25758838"
                           z3="3.63836"
                           zFract="0.50236078"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14775"
                           xFract="0.98691423"
                           y3="3.61237"
                           yFract="0.49877225"
                           z3="0.02521"
                           zFract="0.00348083"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01139"
                           xFract="0.00157266"
                           y3="5.41188"
                           yFract="0.74723674"
                           z3="1.84635"
                           zFract="0.25493184"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90763"
                           xFract="0.26339298"
                           y3="3.63925"
                           yFract="0.50248366"
                           z3="1.84168"
                           zFract="0.25428704"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83363"
                           xFract="0.25317555"
                           y3="5.43958"
                           yFract="0.75106137"
                           z3="7.22962"
                           zFract="0.9982183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19513"
                           xFract="0.99345615"
                           y3="3.69429"
                           yFract="0.51008323"
                           z3="3.64866"
                           zFract="0.50378294"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01332"
                           xFract="0.00183914"
                           y3="5.48349"
                           yFract="0.75712417"
                           z3="5.53535"
                           zFract="0.76428466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67837"
                           xFract="0.23173827"
                           y3="3.69972"
                           yFract="0.51083296"
                           z3="5.5505"
                           zFract="0.76637647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9207"
                           xFract="0.2651976"
                           y3="5.45844"
                           yFract="0.75366543"
                           z3="3.56054"
                           zFract="0.49161591"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58515"
                           xFract="0.49501389"
                           y3="7.19478"
                           yFract="0.99340782"
                           z3="7.18168"
                           zFract="0.99159906"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55676"
                           xFract="0.49109399"
                           y3="1.72873"
                           yFract="0.23869165"
                           z3="1.79389"
                           zFract="0.24768851"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47383"
                           xFract="0.75579038"
                           y3="7.21985"
                           yFract="0.99686932"
                           z3="1.79918"
                           zFract="0.24841892"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44731"
                           xFract="0.75212868"
                           y3="1.79272"
                           yFract="0.24752697"
                           z3="7.22167"
                           zFract="0.99712062"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62104"
                           xFract="0.49996935"
                           y3="7.21838"
                           yFract="0.99666636"
                           z3="3.60388"
                           zFract="0.49760001"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52205"
                           xFract="0.48630146"
                           y3="1.82245"
                           yFract="0.25163189"
                           z3="5.36914"
                           zFract="0.74133548"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41487"
                           xFract="0.74764958"
                           y3="7.23156"
                           yFract="0.99848616"
                           z3="5.48222"
                           zFract="0.75694882"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45103"
                           xFract="0.75264231"
                           y3="1.84379"
                           yFract="0.25457838"
                           z3="3.62428"
                           zFract="0.50041671"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58601"
                           xFract="0.49513264"
                           y3="3.63507"
                           yFract="0.50190652"
                           z3="0.00895"
                           zFract="0.00123576"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58889"
                           xFract="0.49553029"
                           y3="5.48278"
                           yFract="0.75702614"
                           z3="1.80462"
                           zFract="0.24917004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45136"
                           xFract="0.75268788"
                           y3="3.59981"
                           yFract="0.49703805"
                           z3="1.86933"
                           zFract="0.25810477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38685"
                           xFract="0.74378076"
                           y3="5.37735"
                           yFract="0.74246906"
                           z3="7.23301"
                           zFract="0.99868637"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74643"
                           xFract="0.51728237"
                           y3="3.6400"
                           yFract="0.50258722"
                           z3="3.52034"
                           zFract="0.48606536"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64997"
                           xFract="0.50396381"
                           y3="5.3883"
                           yFract="0.74398097"
                           z3="5.3591"
                           zFract="0.73994922"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38599"
                           xFract="0.74366202"
                           y3="3.63408"
                           yFract="0.50176982"
                           z3="5.3553"
                           zFract="0.73942454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43519"
                           xFract="0.75045523"
                           y3="5.39309"
                           yFract="0.74464234"
                           z3="3.64444"
                           zFract="0.50320027"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;;s3s5s6;s2;;s8s10;s7;s2;s7s12;s4s6s8s12s14;s7s10s11s15;s7s12;s3s8s11;s1;;s7s16s19;s4s8s15s20;s17s21;s2s13s18s22;s11s18;s11s16s19s21s25;s2s9s13s18s24s25s26;s17s23;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s28s29;s13s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.525">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23705"
                           xFract="0.99924419"
                           y3="7.1893"
                           yFract="0.99265118"
                           z3="0.01765"
                           zFract="0.002437"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22296"
                           xFract="0.99729873"
                           y3="1.88825"
                           yFract="0.26071712"
                           z3="1.83341"
                           zFract="0.25314517"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80269"
                           xFract="0.24890356"
                           y3="0.05657"
                           yFract="0.00781081"
                           z3="1.86843"
                           zFract="0.25798051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83779"
                           xFract="0.25374994"
                           y3="1.77318"
                           yFract="0.24482901"
                           z3="7.17915"
                           zFract="0.99124974"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00972"
                           xFract="0.00134207"
                           y3="0.0417"
                           yFract="0.00575766"
                           z3="3.66345"
                           zFract="0.50582504"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03664"
                           xFract="0.00505901"
                           y3="1.73696"
                           yFract="0.23982799"
                           z3="5.43931"
                           zFract="0.75102409"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87622"
                           xFract="0.2590561"
                           y3="7.16324"
                           yFract="0.98905299"
                           z3="5.35428"
                           zFract="0.73928371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8500"
                           xFract="0.25543581"
                           y3="1.87264"
                           yFract="0.25856179"
                           z3="3.64101"
                           zFract="0.50272667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14651"
                           xFract="0.98674302"
                           y3="3.60953"
                           yFract="0.49838012"
                           z3="0.02753"
                           zFract="0.00380116"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01024"
                           xFract="0.00141387"
                           y3="5.40836"
                           yFract="0.74675072"
                           z3="1.84598"
                           zFract="0.25488076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9100"
                           xFract="0.26372022"
                           y3="3.6454"
                           yFract="0.50333282"
                           z3="1.84674"
                           zFract="0.25498569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83997"
                           xFract="0.25405094"
                           y3="5.44298"
                           yFract="0.75153082"
                           z3="7.2288"
                           zFract="0.99810508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18811"
                           xFract="0.99248687"
                           y3="3.68724"
                           yFract="0.50910981"
                           z3="3.64792"
                           zFract="0.50368076"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00967"
                           xFract="0.00133517"
                           y3="5.48616"
                           yFract="0.75749283"
                           z3="5.52793"
                           zFract="0.76326016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67448"
                           xFract="0.23120117"
                           y3="3.69854"
                           yFract="0.51067004"
                           z3="5.54622"
                           zFract="0.76578552"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91182"
                           xFract="0.26397151"
                           y3="5.45545"
                           yFract="0.7532526"
                           z3="3.5647"
                           zFract="0.49219029"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58839"
                           xFract="0.49546125"
                           y3="7.20071"
                           yFract="0.9942266"
                           z3="7.18907"
                           zFract="0.99261942"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55618"
                           xFract="0.49101391"
                           y3="1.72595"
                           yFract="0.23830781"
                           z3="1.79653"
                           zFract="0.24805303"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47262"
                           xFract="0.75562332"
                           y3="7.22738"
                           yFract="0.99790902"
                           z3="1.7947"
                           zFract="0.24780035"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44355"
                           xFract="0.75160952"
                           y3="1.79291"
                           yFract="0.2475532"
                           z3="7.22475"
                           zFract="0.99754588"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6260"
                           xFract="0.50065419"
                           y3="7.21386"
                           yFract="0.99604226"
                           z3="3.60644"
                           zFract="0.49795348"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52369"
                           xFract="0.4865279"
                           y3="1.81437"
                           yFract="0.25051626"
                           z3="5.36788"
                           zFract="0.74116151"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41586"
                           xFract="0.74778627"
                           y3="7.23121"
                           yFract="0.99843784"
                           z3="5.47659"
                           zFract="0.75617147"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45122"
                           xFract="0.75266854"
                           y3="1.85076"
                           yFract="0.25554075"
                           z3="3.62001"
                           zFract="0.49982713"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57937"
                           xFract="0.49421583"
                           y3="3.63055"
                           yFract="0.50128243"
                           z3="0.01252"
                           zFract="0.00172868"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59163"
                           xFract="0.49590861"
                           y3="5.49182"
                           yFract="0.75827433"
                           z3="1.81341"
                           zFract="0.25038371"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44402"
                           xFract="0.75167442"
                           y3="3.60244"
                           yFract="0.49740118"
                           z3="1.86948"
                           zFract="0.25812548"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38707"
                           xFract="0.74381114"
                           y3="5.37614"
                           yFract="0.74230199"
                           z3="7.22507"
                           zFract="0.99759007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75141"
                           xFract="0.51796998"
                           y3="3.63455"
                           yFract="0.50183472"
                           z3="3.52724"
                           zFract="0.48701806"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65136"
                           xFract="0.50415573"
                           y3="5.38814"
                           yFract="0.74395887"
                           z3="5.36444"
                           zFract="0.74068653"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39632"
                           xFract="0.74508831"
                           y3="3.63488"
                           yFract="0.50188028"
                           z3="5.35829"
                           zFract="0.73983738"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43784"
                           xFract="0.75082112"
                           y3="5.39427"
                           yFract="0.74480526"
                           z3="3.64399"
                           zFract="0.50313813"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
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                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
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                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
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                     <bond atomRefs2="a11 a18" order="S"/>
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                     <bond atomRefs2="a11 a25" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a13 a31" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;;s3s5s6;s2;;s8s10;s7;s2;s7s12;s4s6s8s12s14;s7s10s11s15;s7s12;s3s8s11;s1;;s7s16s19;s4s8s15s20;s17s21;s2s13s18s22;s11s18;s11s16s19s21s25;s2s9s13s18s24s25s26;s17s23;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s28s29;s13s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.526">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23525"
                           xFract="0.99899565"
                           y3="7.18949"
                           yFract="0.99267741"
                           z3="0.01722"
                           zFract="0.00237762"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23019"
                           xFract="0.998297"
                           y3="1.89533"
                           yFract="0.26169468"
                           z3="1.83737"
                           zFract="0.25369194"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7978"
                           xFract="0.24822838"
                           y3="0.04986"
                           yFract="0.00688434"
                           z3="1.86339"
                           zFract="0.25728462"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83332"
                           xFract="0.25313275"
                           y3="1.77324"
                           yFract="0.2448373"
                           z3="7.17151"
                           zFract="0.99019485"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01116"
                           xFract="0.0015409"
                           y3="0.03852"
                           yFract="0.00531859"
                           z3="3.66021"
                           zFract="0.50537768"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02945"
                           xFract="0.00406626"
                           y3="1.73767"
                           yFract="0.23992603"
                           z3="5.42801"
                           zFract="0.74946386"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88021"
                           xFract="0.25960701"
                           y3="7.15636"
                           yFract="0.98810304"
                           z3="5.35804"
                           zFract="0.73980286"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85743"
                           xFract="0.2564617"
                           y3="1.87993"
                           yFract="0.25956835"
                           z3="3.6436"
                           zFract="0.50308428"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14579"
                           xFract="0.98664361"
                           y3="3.60668"
                           yFract="0.49798661"
                           z3="0.02983"
                           zFract="0.00411873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00921"
                           xFract="0.00127166"
                           y3="5.40498"
                           yFract="0.74628403"
                           z3="1.84537"
                           zFract="0.25479653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91152"
                           xFract="0.26393009"
                           y3="3.65136"
                           yFract="0.50415573"
                           z3="1.85151"
                           zFract="0.2556443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84614"
                           xFract="0.25490285"
                           y3="5.44653"
                           yFract="0.75202098"
                           z3="7.22854"
                           zFract="0.99806918"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18203"
                           xFract="0.99164739"
                           y3="3.67975"
                           yFract="0.50807564"
                           z3="3.64734"
                           zFract="0.50360068"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00565"
                           xFract="0.00078011"
                           y3="5.48863"
                           yFract="0.75783387"
                           z3="5.51956"
                           zFract="0.76210448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67131"
                           xFract="0.23076347"
                           y3="3.69678"
                           yFract="0.51042703"
                           z3="5.54091"
                           zFract="0.76505235"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90176"
                           xFract="0.26258249"
                           y3="5.45181"
                           yFract="0.75275001"
                           z3="3.56943"
                           zFract="0.49284338"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59201"
                           xFract="0.49596108"
                           y3="7.20702"
                           yFract="0.99509784"
                           z3="7.19683"
                           zFract="0.99369087"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55644"
                           xFract="0.49104981"
                           y3="1.72361"
                           yFract="0.23798471"
                           z3="1.79906"
                           zFract="0.24840235"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4712"
                           xFract="0.75542725"
                           y3="7.23508"
                           yFract="0.99897218"
                           z3="1.79029"
                           zFract="0.24719145"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43927"
                           xFract="0.75101857"
                           y3="1.79321"
                           yFract="0.24759462"
                           z3="7.22789"
                           zFract="0.99797943"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63167"
                           xFract="0.50143707"
                           y3="7.2098"
                           yFract="0.99548169"
                           z3="3.60909"
                           zFract="0.49831937"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52625"
                           xFract="0.48688137"
                           y3="1.80651"
                           yFract="0.249431"
                           z3="5.36703"
                           zFract="0.74104414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4168"
                           xFract="0.74791606"
                           y3="7.23104"
                           yFract="0.99841436"
                           z3="5.47046"
                           zFract="0.75532508"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45126"
                           xFract="0.75267407"
                           y3="1.85694"
                           yFract="0.25639404"
                           z3="3.61587"
                           zFract="0.49925551"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57309"
                           xFract="0.49334873"
                           y3="3.62564"
                           yFract="0.50060449"
                           z3="0.01596"
                           zFract="0.00220365"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59507"
                           xFract="0.49638358"
                           y3="5.50083"
                           yFract="0.75951837"
                           z3="1.82187"
                           zFract="0.25155181"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43638"
                           xFract="0.75061954"
                           y3="3.6053"
                           yFract="0.49779607"
                           z3="1.86854"
                           zFract="0.25799569"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38733"
                           xFract="0.74384703"
                           y3="5.37517"
                           yFract="0.74216806"
                           z3="7.21736"
                           zFract="0.99652552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75504"
                           xFract="0.51847118"
                           y3="3.62874"
                           yFract="0.50103251"
                           z3="3.53489"
                           zFract="0.48807432"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65247"
                           xFract="0.504309"
                           y3="5.38792"
                           yFract="0.7439285"
                           z3="5.37032"
                           zFract="0.74149841"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40711"
                           xFract="0.74657813"
                           y3="3.63515"
                           yFract="0.50191756"
                           z3="5.36232"
                           zFract="0.74039382"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4408"
                           xFract="0.75122982"
                           y3="5.39657"
                           yFract="0.74512283"
                           z3="3.64326"
                           zFract="0.50303734"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;;s3s5s6;s2;;s8s10;s7;s2;s7s12;s4s6s8s12s14;s7s10s11s15;s7s12;s3s8s11;s1;;s7s16s19;s4s8s15s20;s17s21;s2s13s18s22;s11s18;s11s16s19s21s25;s2s9s13s18s24s25s26;s17s23;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s28s29;s13s20s22s24s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.527">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23365"
                           xFract="0.99877474"
                           y3="7.19018"
                           yFract="0.99277269"
                           z3="0.01704"
                           zFract="0.00235277"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23804"
                           xFract="0.99938088"
                           y3="1.90198"
                           yFract="0.26261287"
                           z3="1.84124"
                           zFract="0.25422629"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79235"
                           xFract="0.24747588"
                           y3="0.0428"
                           yFract="0.00590954"
                           z3="1.85783"
                           zFract="0.25651693"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8283"
                           xFract="0.25243962"
                           y3="1.77342"
                           yFract="0.24486215"
                           z3="7.16428"
                           zFract="0.98919658"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01249"
                           xFract="0.00172454"
                           y3="0.03491"
                           yFract="0.00482014"
                           z3="3.65654"
                           zFract="0.50487095"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02197"
                           xFract="0.00303347"
                           y3="1.73886"
                           yFract="0.24009033"
                           z3="5.41667"
                           zFract="0.74789811"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88376"
                           xFract="0.26009717"
                           y3="7.14983"
                           yFract="0.98720142"
                           z3="5.36225"
                           zFract="0.74038415"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86436"
                           xFract="0.25741855"
                           y3="1.88738"
                           yFract="0.260597"
                           z3="3.64611"
                           zFract="0.50343085"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14563"
                           xFract="0.98662151"
                           y3="3.60383"
                           yFract="0.4975931"
                           z3="0.03211"
                           zFract="0.00443354"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00829"
                           xFract="0.00114463"
                           y3="5.40174"
                           yFract="0.74583667"
                           z3="1.84451"
                           zFract="0.25467779"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9122"
                           xFract="0.26402398"
                           y3="3.65712"
                           yFract="0.50495104"
                           z3="1.85599"
                           zFract="0.25626287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85209"
                           xFract="0.25572439"
                           y3="5.45021"
                           yFract="0.75252909"
                           z3="7.22883"
                           zFract="0.99810922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17693"
                           xFract="0.99094321"
                           y3="3.67186"
                           yFract="0.50698624"
                           z3="3.6469"
                           zFract="0.50353993"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0013"
                           xFract="0.0001795"
                           y3="5.49089"
                           yFract="0.75814592"
                           z3="5.51029"
                           zFract="0.76082454"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66885"
                           xFract="0.23042381"
                           y3="3.69448"
                           yFract="0.51010946"
                           z3="5.53461"
                           zFract="0.76418249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89058"
                           xFract="0.26103883"
                           y3="5.44753"
                           yFract="0.75215905"
                           z3="3.57475"
                           zFract="0.49357793"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59602"
                           xFract="0.49651475"
                           y3="7.21369"
                           yFract="0.99601879"
                           z3="7.20494"
                           zFract="0.99481065"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55746"
                           xFract="0.49119064"
                           y3="1.72172"
                           yFract="0.23772375"
                           z3="1.80146"
                           zFract="0.24873373"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46962"
                           xFract="0.7552091"
                           y3="0.00041"
                           yFract="0.00005661"
                           z3="1.78598"
                           zFract="0.24659635"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43452"
                           xFract="0.75036272"
                           y3="1.79362"
                           yFract="0.24765123"
                           z3="7.2311"
                           zFract="0.99842265"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63802"
                           xFract="0.50231383"
                           y3="7.20617"
                           yFract="0.99498048"
                           z3="3.61186"
                           zFract="0.49870183"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52976"
                           xFract="0.48736601"
                           y3="1.79888"
                           yFract="0.2483775"
                           z3="5.36663"
                           zFract="0.74098891"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41767"
                           xFract="0.74803618"
                           y3="7.23105"
                           yFract="0.99841575"
                           z3="5.46385"
                           zFract="0.75441241"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45115"
                           xFract="0.75265888"
                           y3="1.86225"
                           yFract="0.25712721"
                           z3="3.61184"
                           zFract="0.49869907"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56718"
                           xFract="0.49253271"
                           y3="3.62036"
                           yFract="0.49987546"
                           z3="0.01927"
                           zFract="0.00266067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59921"
                           xFract="0.49695521"
                           y3="5.50976"
                           yFract="0.76075136"
                           z3="1.83001"
                           zFract="0.25267572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42845"
                           xFract="0.74952461"
                           y3="3.60841"
                           yFract="0.49822548"
                           z3="1.86647"
                           zFract="0.25770988"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3876"
                           xFract="0.74388431"
                           y3="5.37444"
                           yFract="0.74206727"
                           z3="7.20993"
                           zFract="0.99549964"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75729"
                           xFract="0.51878185"
                           y3="3.62265"
                           yFract="0.50019165"
                           z3="3.54331"
                           zFract="0.4892369"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6533"
                           xFract="0.5044236"
                           y3="5.3876"
                           yFract="0.74388431"
                           z3="5.37669"
                           zFract="0.74237793"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41829"
                           xFract="0.74812179"
                           y3="3.63489"
                           yFract="0.50188166"
                           z3="5.36741"
                           zFract="0.74109661"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44406"
                           xFract="0.75167994"
                           y3="5.39999"
                           yFract="0.74559504"
                           z3="3.64224"
                           zFract="0.5028965"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;;s3s5s6;s2;;s8s10;s7;s2;s7s12;s4s6s8s12s14;s7s10s11s15;s7s12;s3s8s11;s2s18;;s7s16;s4s8s15s20;s17s21;s2s13s18s19s22;s11s18;s11s16s21s25;s2s9s13s18s24s25s26;s17s23;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s28s29;s13s20s22s24s28s29s30;s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.528">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23225"
                           xFract="0.99858143"
                           y3="7.19139"
                           yFract="0.99293975"
                           z3="0.01707"
                           zFract="0.00235691"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00397"
                           xFract="0.00054815"
                           y3="1.90817"
                           yFract="0.26346754"
                           z3="1.84501"
                           zFract="0.25474683"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78636"
                           xFract="0.24664882"
                           y3="0.03545"
                           yFract="0.0048947"
                           z3="1.85178"
                           zFract="0.25568158"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82271"
                           xFract="0.25166779"
                           y3="1.7737"
                           yFract="0.24490081"
                           z3="7.15749"
                           zFract="0.98825907"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01372"
                           xFract="0.00189437"
                           y3="0.03089"
                           yFract="0.00426509"
                           z3="3.6524"
                           zFract="0.50429933"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01424"
                           xFract="0.00196617"
                           y3="1.74051"
                           yFract="0.24031815"
                           z3="5.40531"
                           zFract="0.74632959"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88685"
                           xFract="0.26052382"
                           y3="7.14371"
                           yFract="0.98635641"
                           z3="5.36688"
                           zFract="0.74102343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87075"
                           xFract="0.25830084"
                           y3="1.89492"
                           yFract="0.26163807"
                           z3="3.64853"
                           zFract="0.50376499"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14605"
                           xFract="0.98667951"
                           y3="3.60102"
                           yFract="0.49720512"
                           z3="0.03433"
                           zFract="0.00474006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00744"
                           xFract="0.00102727"
                           y3="5.39866"
                           yFract="0.74541141"
                           z3="1.84336"
                           zFract="0.254519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91209"
                           xFract="0.26400879"
                           y3="3.66268"
                           yFract="0.50571872"
                           z3="1.86016"
                           zFract="0.25683864"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8578"
                           xFract="0.25651278"
                           y3="5.45396"
                           yFract="0.75304687"
                           z3="7.22966"
                           zFract="0.99822382"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17283"
                           xFract="0.99037711"
                           y3="3.66361"
                           yFract="0.50584713"
                           z3="3.64656"
                           zFract="0.50349298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23921"
                           xFract="0.99954242"
                           y3="5.49292"
                           yFract="0.75842621"
                           z3="5.50017"
                           zFract="0.75942724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66711"
                           xFract="0.23018357"
                           y3="3.69167"
                           yFract="0.50972147"
                           z3="5.52733"
                           zFract="0.76317731"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87834"
                           xFract="0.25934881"
                           y3="5.44264"
                           yFract="0.75148387"
                           z3="3.58064"
                           zFract="0.49439118"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60043"
                           xFract="0.49712365"
                           y3="7.22071"
                           yFract="0.99698807"
                           z3="7.21335"
                           zFract="0.99597185"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55919"
                           xFract="0.49142951"
                           y3="1.72028"
                           yFract="0.23752493"
                           z3="1.80376"
                           zFract="0.2490513"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46792"
                           xFract="0.75497437"
                           y3="0.00841"
                           yFract="0.0011612"
                           z3="1.78178"
                           zFract="0.24601644"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42931"
                           xFract="0.74964336"
                           y3="1.79416"
                           yFract="0.24772579"
                           z3="7.23433"
                           zFract="0.99886863"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64495"
                           xFract="0.50327068"
                           y3="7.20301"
                           yFract="0.99454417"
                           z3="3.61473"
                           zFract="0.4990981"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53427"
                           xFract="0.48798872"
                           y3="1.7915"
                           yFract="0.24735852"
                           z3="5.3667"
                           zFract="0.74099858"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41848"
                           xFract="0.74814802"
                           y3="7.23126"
                           yFract="0.99844474"
                           z3="5.45678"
                           zFract="0.75343623"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45089"
                           xFract="0.75262298"
                           y3="1.86662"
                           yFract="0.25773059"
                           z3="3.60792"
                           zFract="0.49815782"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56168"
                           xFract="0.49177331"
                           y3="3.61471"
                           yFract="0.49909534"
                           z3="0.02243"
                           zFract="0.00309699"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60402"
                           xFract="0.49761934"
                           y3="5.51854"
                           yFract="0.76196365"
                           z3="1.8378"
                           zFract="0.25375132"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42023"
                           xFract="0.74838965"
                           y3="3.61178"
                           yFract="0.49869079"
                           z3="1.86324"
                           zFract="0.2572639"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3879"
                           xFract="0.74392574"
                           y3="5.37396"
                           yFract="0.74200099"
                           z3="7.20283"
                           zFract="0.99451931"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75814"
                           xFract="0.51889921"
                           y3="3.61636"
                           yFract="0.49932316"
                           z3="3.55252"
                           zFract="0.49050856"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65387"
                           xFract="0.5045023"
                           y3="5.38714"
                           yFract="0.7438208"
                           z3="5.38354"
                           zFract="0.74332374"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42982"
                           xFract="0.74971377"
                           y3="3.6341"
                           yFract="0.50177259"
                           z3="5.37357"
                           zFract="0.74194714"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44759"
                           xFract="0.75216734"
                           y3="5.40448"
                           yFract="0.74621499"
                           z3="3.64093"
                           zFract="0.50271563"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;;;s2s8s10;s7;;s13;s4s6s8s12;s7s10s11s15;s7s12;s3s8s11;s18;;s7s16;s4s8s15s20;s14s17s21;s13s18s19s22;s11s18;s11s16s21s25;s9s13s18s24s25s26;s14s17s23;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s28s29;s13s14s20s22s24s28s29s30;s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.529">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23103"
                           xFract="0.99841298"
                           y3="7.1931"
                           yFract="0.99317586"
                           z3="0.01726"
                           zFract="0.00238315"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01301"
                           xFract="0.00179634"
                           y3="1.91388"
                           yFract="0.26425594"
                           z3="1.84866"
                           zFract="0.25525079"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77987"
                           xFract="0.24575272"
                           y3="0.02784"
                           yFract="0.00384396"
                           z3="1.8453"
                           zFract="0.25478687"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81656"
                           xFract="0.25081864"
                           y3="1.77406"
                           yFract="0.24495052"
                           z3="7.15116"
                           zFract="0.98738506"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01488"
                           xFract="0.00205453"
                           y3="0.02651"
                           yFract="0.00366033"
                           z3="3.64777"
                           zFract="0.50366005"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00629"
                           xFract="0.00086848"
                           y3="1.7426"
                           yFract="0.24060673"
                           z3="5.39401"
                           zFract="0.74476936"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88945"
                           xFract="0.26088281"
                           y3="7.13805"
                           yFract="0.98557492"
                           z3="5.37191"
                           zFract="0.74171794"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87657"
                           xFract="0.25910442"
                           y3="1.90247"
                           yFract="0.26268052"
                           z3="3.65084"
                           zFract="0.50408394"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1471"
                           xFract="0.98682448"
                           y3="3.59825"
                           yFract="0.49682265"
                           z3="0.03649"
                           zFract="0.0050383"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00661"
                           xFract="0.00091267"
                           y3="5.39572"
                           yFract="0.74500547"
                           z3="1.84191"
                           zFract="0.2543188"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9112"
                           xFract="0.2638859"
                           y3="3.66805"
                           yFract="0.50646018"
                           z3="1.8640"
                           zFract="0.25736884"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86323"
                           xFract="0.25726252"
                           y3="5.45773"
                           yFract="0.7535674"
                           z3="7.23102"
                           zFract="0.9984116"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16976"
                           xFract="0.98995323"
                           y3="3.65506"
                           yFract="0.50466661"
                           z3="3.64629"
                           zFract="0.5034557"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23438"
                           xFract="0.99887553"
                           y3="5.4947"
                           yFract="0.75867198"
                           z3="5.48926"
                           zFract="0.75792086"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66608"
                           xFract="0.23004135"
                           y3="3.68836"
                           yFract="0.50926445"
                           z3="5.51912"
                           zFract="0.76204373"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86512"
                           xFract="0.25752348"
                           y3="5.43715"
                           yFract="0.75072585"
                           z3="3.58712"
                           zFract="0.4952859"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60523"
                           xFract="0.49778641"
                           y3="7.22805"
                           yFract="0.99800153"
                           z3="7.22203"
                           zFract="0.99717032"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56157"
                           xFract="0.49175812"
                           y3="1.71931"
                           yFract="0.237391"
                           z3="1.80595"
                           zFract="0.24935368"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46616"
                           xFract="0.75473136"
                           y3="0.01652"
                           yFract="0.00228097"
                           z3="1.77772"
                           zFract="0.24545587"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4237"
                           xFract="0.74886876"
                           y3="1.79485"
                           yFract="0.24782106"
                           z3="7.23757"
                           zFract="0.99931598"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65239"
                           xFract="0.50429795"
                           y3="7.20033"
                           yFract="0.99417413"
                           z3="3.6177"
                           zFract="0.49950818"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53979"
                           xFract="0.48875088"
                           y3="1.7844"
                           yFract="0.2463782"
                           z3="5.36729"
                           zFract="0.74108004"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41921"
                           xFract="0.74824881"
                           y3="7.23171"
                           yFract="0.99850687"
                           z3="5.44931"
                           zFract="0.75240482"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45046"
                           xFract="0.75256361"
                           y3="1.86998"
                           yFract="0.25819452"
                           z3="3.60411"
                           zFract="0.49763176"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55658"
                           xFract="0.49106914"
                           y3="3.60872"
                           yFract="0.49826828"
                           z3="0.02541"
                           zFract="0.00350845"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60947"
                           xFract="0.49837184"
                           y3="5.5271"
                           yFract="0.76314556"
                           z3="1.84524"
                           zFract="0.25477858"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41173"
                           xFract="0.74721603"
                           y3="3.61542"
                           yFract="0.49919338"
                           z3="1.85883"
                           zFract="0.256655"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3882"
                           xFract="0.74396716"
                           y3="5.37374"
                           yFract="0.74197062"
                           z3="7.19612"
                           zFract="0.99359284"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75758"
                           xFract="0.51882189"
                           y3="3.60999"
                           yFract="0.49844364"
                           z3="3.56255"
                           zFract="0.49189343"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65419"
                           xFract="0.50454648"
                           y3="5.38651"
                           yFract="0.74373381"
                           z3="5.39083"
                           zFract="0.74433029"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44161"
                           xFract="0.75134166"
                           y3="3.63278"
                           yFract="0.50159033"
                           z3="5.38078"
                           zFract="0.74294265"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45136"
                           xFract="0.75268788"
                           y3="5.40998"
                           yFract="0.7469744"
                           z3="3.63935"
                           zFract="0.50249747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;;;s2s8s10;s7;;s13;s4s6s8s12;s7s10s11s15;s7s12;s3s8s11;s18;;s7s16;s4s8s15s20;s14s17s21;s13s18s19s22;s11s18;s11s16s21s25;s9s13s18s24s25s26;s14s17s23;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s28s29;s13s14s20s22s24s28s29s30;s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.530">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22999"
                           xFract="0.99826939"
                           y3="7.19532"
                           yFract="0.99348238"
                           z3="0.01757"
                           zFract="0.00242595"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02261"
                           xFract="0.00312184"
                           y3="1.91906"
                           yFract="0.26497116"
                           z3="1.85216"
                           zFract="0.25573405"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77294"
                           xFract="0.24479588"
                           y3="0.02004"
                           yFract="0.00276699"
                           z3="1.83845"
                           zFract="0.25384106"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80984"
                           xFract="0.24989078"
                           y3="1.77449"
                           yFract="0.24500989"
                           z3="7.14529"
                           zFract="0.98657457"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01597"
                           xFract="0.00220503"
                           y3="0.02182"
                           yFract="0.00301276"
                           z3="3.64264"
                           zFract="0.50295173"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24067"
                           xFract="0.99974401"
                           y3="1.74507"
                           yFract="0.24094777"
                           z3="5.3828"
                           zFract="0.74322156"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89154"
                           xFract="0.26117138"
                           y3="7.1329"
                           yFract="0.98486384"
                           z3="5.37731"
                           zFract="0.74246354"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8818"
                           xFract="0.25982655"
                           y3="1.90992"
                           yFract="0.26370917"
                           z3="3.65302"
                           zFract="0.50438494"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14882"
                           xFract="0.98706197"
                           y3="3.59556"
                           yFract="0.49645124"
                           z3="0.03854"
                           zFract="0.00532135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00579"
                           xFract="0.00079945"
                           y3="5.39293"
                           yFract="0.74462025"
                           z3="1.84012"
                           zFract="0.25407165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90959"
                           xFract="0.26366361"
                           y3="3.67322"
                           yFract="0.50717402"
                           z3="1.8675"
                           zFract="0.2578521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86834"
                           xFract="0.25796808"
                           y3="5.46146"
                           yFract="0.75408242"
                           z3="7.23289"
                           zFract="0.9986698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16771"
                           xFract="0.98967018"
                           y3="3.64627"
                           yFract="0.50345294"
                           z3="3.64603"
                           zFract="0.5034198"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22941"
                           xFract="0.99818931"
                           y3="5.49622"
                           yFract="0.75888185"
                           z3="5.47765"
                           zFract="0.75631783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66579"
                           xFract="0.23000131"
                           y3="3.68461"
                           yFract="0.50874667"
                           z3="5.51006"
                           zFract="0.76079278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8510"
                           xFract="0.25557389"
                           y3="5.43112"
                           yFract="0.74989327"
                           z3="3.59416"
                           zFract="0.49625793"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61041"
                           xFract="0.49850163"
                           y3="7.23569"
                           yFract="0.99905641"
                           z3="7.23092"
                           zFract="0.9983978"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5645"
                           xFract="0.49216268"
                           y3="1.71882"
                           yFract="0.23732334"
                           z3="1.80805"
                           zFract="0.24964363"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46441"
                           xFract="0.75448973"
                           y3="0.02471"
                           yFract="0.00341179"
                           z3="1.77384"
                           zFract="0.24492014"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41774"
                           xFract="0.74804585"
                           y3="1.7957"
                           yFract="0.24793843"
                           z3="7.2408"
                           zFract="0.99976196"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66023"
                           xFract="0.50538044"
                           y3="7.19814"
                           yFract="0.99387175"
                           z3="3.62078"
                           zFract="0.49993345"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54634"
                           xFract="0.48965526"
                           y3="1.77758"
                           yFract="0.24543654"
                           z3="5.36843"
                           zFract="0.74123745"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41986"
                           xFract="0.74833856"
                           y3="7.23242"
                           yFract="0.99860491"
                           z3="5.44148"
                           zFract="0.75132371"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44987"
                           xFract="0.75248215"
                           y3="1.87228"
                           yFract="0.25851209"
                           z3="3.60038"
                           zFract="0.49711675"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5519"
                           xFract="0.49042295"
                           y3="3.60242"
                           yFract="0.49739842"
                           z3="0.02818"
                           zFract="0.00389091"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61554"
                           xFract="0.49920994"
                           y3="5.53534"
                           yFract="0.76428328"
                           z3="1.85234"
                           zFract="0.2557589"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40295"
                           xFract="0.74600374"
                           y3="3.61933"
                           yFract="0.49973324"
                           z3="1.85325"
                           zFract="0.25588455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38852"
                           xFract="0.74401134"
                           y3="5.3738"
                           yFract="0.7419789"
                           z3="7.18985"
                           zFract="0.99272712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75564"
                           xFract="0.51855403"
                           y3="3.60363"
                           yFract="0.49756549"
                           z3="3.5734"
                           zFract="0.49339153"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65428"
                           xFract="0.50455891"
                           y3="5.38567"
                           yFract="0.74361783"
                           z3="5.3985"
                           zFract="0.74538931"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45359"
                           xFract="0.75299578"
                           y3="3.63095"
                           yFract="0.50133766"
                           z3="5.38901"
                           zFract="0.744079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45534"
                           xFract="0.75323741"
                           y3="5.41641"
                           yFract="0.74786221"
                           z3="3.63749"
                           zFract="0.50224066"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;;s2s3s5;;;s2s8s10;s7;s6;s13;s4s8s12;s7s10s11s15;s7s12;s3s8s11;s18;s6;s7s16;s4s8s15s20;s14s17s21;s6s13s18s19s22;s11s18;s11s16s21s25;s9s13s18s24s25s26;s14s17s23;s8s11s16s18s22s24s26s27;s7s12s15s16s17s21s23s28s29;s6s13s14s20s22s24s28s29s30;s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.531">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2291"
                           xFract="0.9981465"
                           y3="7.19804"
                           yFract="0.99385794"
                           z3="0.01794"
                           zFract="0.00247704"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03273"
                           xFract="0.00451914"
                           y3="1.92368"
                           yFract="0.26560906"
                           z3="1.85547"
                           zFract="0.25619107"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76564"
                           xFract="0.24378794"
                           y3="0.01209"
                           yFract="0.00166931"
                           z3="1.83129"
                           zFract="0.25285246"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80257"
                           xFract="0.24888699"
                           y3="1.77499"
                           yFract="0.24507893"
                           z3="7.1399"
                           zFract="0.98583035"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01703"
                           xFract="0.00235139"
                           y3="0.01688"
                           yFract="0.00233068"
                           z3="3.6370"
                           zFract="0.502173"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23239"
                           xFract="0.99860076"
                           y3="1.74789"
                           yFract="0.24133714"
                           z3="5.37175"
                           zFract="0.74169585"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8931"
                           xFract="0.26138678"
                           y3="7.12832"
                           yFract="0.98423146"
                           z3="5.38305"
                           zFract="0.74325608"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88642"
                           xFract="0.26046445"
                           y3="1.91717"
                           yFract="0.2647102"
                           z3="3.65506"
                           zFract="0.50466661"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15122"
                           xFract="0.98739335"
                           y3="3.59298"
                           yFract="0.49609501"
                           z3="0.04049"
                           zFract="0.00559059"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00494"
                           xFract="0.00068208"
                           y3="5.39029"
                           yFract="0.74425573"
                           z3="1.83799"
                           zFract="0.25377755"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90729"
                           xFract="0.26334604"
                           y3="3.67819"
                           yFract="0.50786024"
                           z3="1.87064"
                           zFract="0.25828565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87309"
                           xFract="0.25862393"
                           y3="5.46509"
                           yFract="0.75458362"
                           z3="7.23525"
                           zFract="0.99899565"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16667"
                           xFract="0.98952658"
                           y3="3.63733"
                           yFract="0.50221856"
                           z3="3.64576"
                           zFract="0.50338252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22434"
                           xFract="0.99748927"
                           y3="5.49746"
                           yFract="0.75905306"
                           z3="5.46541"
                           zFract="0.75462781"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66623"
                           xFract="0.23006206"
                           y3="3.68046"
                           yFract="0.50817367"
                           z3="5.5002"
                           zFract="0.75943138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83609"
                           xFract="0.25351521"
                           y3="5.42459"
                           yFract="0.74899165"
                           z3="3.60173"
                           zFract="0.49730315"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61593"
                           xFract="0.49926379"
                           y3="0.00107"
                           yFract="0.00014774"
                           z3="7.23997"
                           zFract="0.99964736"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5679"
                           xFract="0.49263213"
                           y3="1.71883"
                           yFract="0.23732472"
                           z3="1.81008"
                           zFract="0.24992392"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46271"
                           xFract="0.75425501"
                           y3="0.03294"
                           yFract="0.00454814"
                           z3="1.77017"
                           zFract="0.24441341"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4115"
                           xFract="0.74718427"
                           y3="1.79674"
                           yFract="0.24808202"
                           z3="0.00147"
                           zFract="0.00020297"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66836"
                           xFract="0.50650298"
                           y3="7.19645"
                           yFract="0.99363841"
                           z3="3.62396"
                           zFract="0.50037252"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5539"
                           xFract="0.4906991"
                           y3="1.77108"
                           yFract="0.24453906"
                           z3="5.37015"
                           zFract="0.74147493"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42045"
                           xFract="0.74842003"
                           y3="7.23338"
                           yFract="0.99873746"
                           z3="5.43335"
                           zFract="0.75020117"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4491"
                           xFract="0.75237583"
                           y3="1.87347"
                           yFract="0.2586764"
                           z3="3.59672"
                           zFract="0.4966114"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54763"
                           xFract="0.48983338"
                           y3="3.59584"
                           yFract="0.4964899"
                           z3="0.03071"
                           zFract="0.00424023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62215"
                           xFract="0.50012261"
                           y3="5.54317"
                           yFract="0.7653644"
                           z3="1.85908"
                           zFract="0.25668952"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39392"
                           xFract="0.74475694"
                           y3="3.62351"
                           yFract="0.50031039"
                           z3="1.84654"
                           zFract="0.25495808"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38887"
                           xFract="0.74405967"
                           y3="5.37416"
                           yFract="0.74202861"
                           z3="7.18408"
                           zFract="0.99193044"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75235"
                           xFract="0.51809977"
                           y3="3.5974"
                           yFract="0.49670529"
                           z3="3.58507"
                           zFract="0.49500285"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65414"
                           xFract="0.50453958"
                           y3="5.3846"
                           yFract="0.74347009"
                           z3="5.40652"
                           zFract="0.74649666"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46567"
                           xFract="0.75466371"
                           y3="3.62862"
                           yFract="0.50101594"
                           z3="5.3982"
                           zFract="0.74534789"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45948"
                           xFract="0.75380903"
                           y3="5.42368"
                           yFract="0.748866"
                           z3="3.63537"
                           zFract="0.50194794"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;;s2s3s5;;;s2s8s10;s7;s6;s13;s4s8s12;s7s10s11s15;s4;s3s8s11;s18;s9s18s19;s7s16;s4s8s15s17;s14s21;s6s13s18s19s22;s11s18s20;s11s16s21s25;s9s13s18s20s24s25s26;s14s23;s8s11s16s18s22s24s26s27;s7s12s15s16s21s23s28s29;s6s13s14s22s24s28s29s30;s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.532">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22834"
                           xFract="0.99804157"
                           y3="7.20124"
                           yFract="0.99429978"
                           z3="0.01832"
                           zFract="0.0025295"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04331"
                           xFract="0.00597996"
                           y3="1.9277"
                           yFract="0.26616412"
                           z3="1.85858"
                           zFract="0.25662048"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75804"
                           xFract="0.24273858"
                           y3="0.00406"
                           yFract="0.00056058"
                           z3="1.82389"
                           zFract="0.25183072"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79475"
                           xFract="0.24780726"
                           y3="1.77555"
                           yFract="0.24515625"
                           z3="7.13502"
                           zFract="0.98515656"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01808"
                           xFract="0.00249637"
                           y3="0.01175"
                           yFract="0.00162236"
                           z3="3.63084"
                           zFract="0.50132247"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22403"
                           xFract="0.99744647"
                           y3="1.7510"
                           yFract="0.24176654"
                           z3="5.36094"
                           zFract="0.74020328"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89413"
                           xFract="0.26152899"
                           y3="7.12439"
                           yFract="0.98368884"
                           z3="5.38909"
                           zFract="0.74409004"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89041"
                           xFract="0.26101536"
                           y3="1.92409"
                           yFract="0.26566567"
                           z3="3.65695"
                           zFract="0.50492756"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15436"
                           xFract="0.9878269"
                           y3="3.59053"
                           yFract="0.49575673"
                           z3="0.04228"
                           zFract="0.00583774"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00401"
                           xFract="0.00055367"
                           y3="5.38779"
                           yFract="0.74391055"
                           z3="1.83548"
                           zFract="0.25343099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90436"
                           xFract="0.26294148"
                           y3="3.68296"
                           yFract="0.50851885"
                           z3="1.87339"
                           zFract="0.25866535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87744"
                           xFract="0.25922455"
                           y3="5.46856"
                           yFract="0.75506274"
                           z3="7.23808"
                           zFract="0.9993864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1666"
                           xFract="0.98951691"
                           y3="3.62832"
                           yFract="0.50097452"
                           z3="3.64541"
                           zFract="0.5033342"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21925"
                           xFract="0.99678648"
                           y3="5.4984"
                           yFract="0.75918285"
                           z3="5.45266"
                           zFract="0.75286737"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66742"
                           xFract="0.23022637"
                           y3="3.67595"
                           yFract="0.50755096"
                           z3="5.48966"
                           zFract="0.75797609"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82053"
                           xFract="0.25136679"
                           y3="5.41764"
                           yFract="0.74803204"
                           z3="3.6098"
                           zFract="0.4984174"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62177"
                           xFract="0.50007014"
                           y3="0.00918"
                           yFract="0.00126751"
                           z3="0.00658"
                           zFract="0.00090852"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57168"
                           xFract="0.49315404"
                           y3="1.71935"
                           yFract="0.23739652"
                           z3="1.81207"
                           zFract="0.25019869"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46115"
                           xFract="0.75403961"
                           y3="0.04118"
                           yFract="0.00568586"
                           z3="1.76675"
                           zFract="0.2439412"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40506"
                           xFract="0.74629508"
                           y3="1.79797"
                           yFract="0.24825185"
                           z3="0.00458"
                           zFract="0.00063238"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67664"
                           xFract="0.50764623"
                           y3="7.19528"
                           yFract="0.99347686"
                           z3="3.62724"
                           zFract="0.5008254"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56245"
                           xFract="0.49187963"
                           y3="1.7649"
                           yFract="0.24368576"
                           z3="5.37248"
                           zFract="0.74179664"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42096"
                           xFract="0.74849044"
                           y3="7.23462"
                           yFract="0.99890867"
                           z3="5.4250"
                           zFract="0.74904826"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44815"
                           xFract="0.75224466"
                           y3="1.87355"
                           yFract="0.25868744"
                           z3="3.59311"
                           zFract="0.49611296"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54377"
                           xFract="0.48930042"
                           y3="3.58902"
                           yFract="0.49554824"
                           z3="0.03297"
                           zFract="0.00455228"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62925"
                           xFract="0.50110293"
                           y3="5.55052"
                           yFract="0.76637923"
                           z3="1.86545"
                           zFract="0.25756905"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38465"
                           xFract="0.743477"
                           y3="3.62794"
                           yFract="0.50092205"
                           z3="1.83877"
                           zFract="0.25388525"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38925"
                           xFract="0.74411214"
                           y3="5.37484"
                           yFract="0.7421225"
                           z3="7.17887"
                           zFract="0.99121108"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74778"
                           xFract="0.51746877"
                           y3="3.59141"
                           yFract="0.49587823"
                           z3="3.59752"
                           zFract="0.49672186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65381"
                           xFract="0.50449401"
                           y3="5.38328"
                           yFract="0.74328784"
                           z3="5.41481"
                           zFract="0.74764129"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47774"
                           xFract="0.75633025"
                           y3="3.62581"
                           yFract="0.50062796"
                           z3="5.4083"
                           zFract="0.74674243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46375"
                           xFract="0.7543986"
                           y3="5.43164"
                           yFract="0.74996507"
                           z3="3.6330"
                           zFract="0.50162071"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;;s2s3s5;;;s2s8s10;s7;s6;s13;s4s8s12;s7s10s11s15;s3;s3s8s11s17;s17s18;s9s17s18s19;s7s16;s4s8;s14s21;s6s13s18s19s22;s11s18s20;s11s16s21s25;s9s13s18s20s24s25s26;s14s23;s8s11s16s18s22s24s26s27;s7s12s15s16s21s23s28s29;s6s13s14s22s24s28s29s30;s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.533">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22768"
                           xFract="0.99795044"
                           y3="7.2049"
                           yFract="0.99480513"
                           z3="0.01864"
                           zFract="0.00257369"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05429"
                           xFract="0.00749601"
                           y3="1.93107"
                           yFract="0.26662942"
                           z3="1.86144"
                           zFract="0.25701537"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75024"
                           xFract="0.24166161"
                           y3="7.23854"
                           yFract="0.99944992"
                           z3="1.81633"
                           zFract="0.25078688"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78644"
                           xFract="0.24665987"
                           y3="1.77616"
                           yFract="0.24524047"
                           z3="7.13065"
                           zFract="0.98455318"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01912"
                           xFract="0.00263996"
                           y3="0.00651"
                           yFract="0.00089886"
                           z3="3.62417"
                           zFract="0.50040152"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21567"
                           xFract="0.99629218"
                           y3="1.75433"
                           yFract="0.24222633"
                           z3="5.35043"
                           zFract="0.73875213"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8946"
                           xFract="0.26159389"
                           y3="7.12115"
                           yFract="0.98324148"
                           z3="5.39539"
                           zFract="0.74495991"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89376"
                           xFract="0.2614779"
                           y3="1.93056"
                           yFract="0.26655901"
                           z3="3.65868"
                           zFract="0.50516643"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15825"
                           xFract="0.988364"
                           y3="3.58823"
                           yFract="0.49543916"
                           z3="0.04392"
                           zFract="0.00606418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00296"
                           xFract="0.0004087"
                           y3="5.38544"
                           yFract="0.74358608"
                           z3="1.83257"
                           zFract="0.25302919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90087"
                           xFract="0.26245961"
                           y3="3.68753"
                           yFract="0.50914985"
                           z3="1.87573"
                           zFract="0.25898844"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88138"
                           xFract="0.25976856"
                           y3="5.47179"
                           yFract="0.75550871"
                           z3="7.24133"
                           zFract="0.99983514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16747"
                           xFract="0.98963704"
                           y3="3.61933"
                           yFract="0.49973324"
                           z3="3.64493"
                           zFract="0.50326792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21419"
                           xFract="0.99608783"
                           y3="5.49902"
                           yFract="0.75926845"
                           z3="5.43952"
                           zFract="0.75105309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66936"
                           xFract="0.23049423"
                           y3="3.67113"
                           yFract="0.50688544"
                           z3="5.47852"
                           zFract="0.75643795"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80444"
                           xFract="0.24914519"
                           y3="5.41033"
                           yFract="0.74702272"
                           z3="3.61831"
                           zFract="0.49959241"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62786"
                           xFract="0.50091101"
                           y3="0.01743"
                           yFract="0.00240662"
                           z3="0.01573"
                           zFract="0.00217189"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57573"
                           xFract="0.49371324"
                           y3="1.7204"
                           yFract="0.2375415"
                           z3="1.81404"
                           zFract="0.25047069"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45978"
                           xFract="0.75385045"
                           y3="0.04936"
                           yFract="0.0068153"
                           z3="1.76362"
                           zFract="0.24350903"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3985"
                           xFract="0.74538931"
                           y3="1.79943"
                           yFract="0.24845344"
                           z3="0.00759"
                           zFract="0.00104798"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68494"
                           xFract="0.50879224"
                           y3="7.19464"
                           yFract="0.99338849"
                           z3="3.6306"
                           zFract="0.50128933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57195"
                           xFract="0.49319132"
                           y3="1.75907"
                           yFract="0.2428808"
                           z3="5.37543"
                           zFract="0.74220396"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42143"
                           xFract="0.74855534"
                           y3="7.23612"
                           yFract="0.99911578"
                           z3="5.41651"
                           zFract="0.74787602"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44701"
                           xFract="0.75208726"
                           y3="1.87249"
                           yFract="0.25854108"
                           z3="3.58952"
                           zFract="0.49561727"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54032"
                           xFract="0.48882406"
                           y3="3.5820"
                           yFract="0.49457896"
                           z3="0.03493"
                           zFract="0.0048229"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63676"
                           xFract="0.50213986"
                           y3="5.55728"
                           yFract="0.76731261"
                           z3="1.87144"
                           zFract="0.25839611"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37518"
                           xFract="0.74216944"
                           y3="3.63261"
                           yFract="0.50156686"
                           z3="1.83002"
                           zFract="0.25267711"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38968"
                           xFract="0.74417151"
                           y3="5.37587"
                           yFract="0.74226471"
                           z3="7.17426"
                           zFract="0.99057456"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74201"
                           xFract="0.51667209"
                           y3="3.58579"
                           yFract="0.49510226"
                           z3="3.61073"
                           zFract="0.49854581"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65329"
                           xFract="0.50442222"
                           y3="5.38168"
                           yFract="0.74306692"
                           z3="5.4233"
                           zFract="0.74881354"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48968"
                           xFract="0.75797885"
                           y3="3.62254"
                           yFract="0.50017646"
                           z3="5.4192"
                           zFract="0.74824743"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46808"
                           xFract="0.75499646"
                           y3="5.44016"
                           yFract="0.75114145"
                           z3="3.63038"
                           zFract="0.50125895"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;;s2s5;;s3;s2s8s10;s7;s6;s13;s4s8s12;s3s7s10s11s15;;s8s11s17;s17s18;s9s17s18s19;s3s7s16;s4s8;s14s21;s6s13s18s19s22;s11s18s20;s3s11s16s21;s9s13s18s20s24s25s26;s14s23;s8s11s16s18s22s24s26s27;s7s12s15s16s21s23s28s29;s6s13s14s22s24s28s29s30;s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.534">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22708"
                           xFract="0.99786759"
                           y3="7.20899"
                           yFract="0.99536985"
                           z3="0.01883"
                           zFract="0.00259992"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06558"
                           xFract="0.00905485"
                           y3="1.93375"
                           yFract="0.26699946"
                           z3="1.86402"
                           zFract="0.2573716"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74235"
                           xFract="0.24057221"
                           y3="7.23054"
                           yFract="0.99834533"
                           z3="1.80869"
                           zFract="0.249732"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77767"
                           xFract="0.24544896"
                           y3="1.77682"
                           yFract="0.2453316"
                           z3="7.1268"
                           zFract="0.98402159"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02018"
                           xFract="0.00278632"
                           y3="0.00126"
                           yFract="0.00017397"
                           z3="3.61701"
                           zFract="0.49941291"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20738"
                           xFract="0.99514755"
                           y3="1.75782"
                           yFract="0.24270821"
                           z3="5.34032"
                           zFract="0.7373562"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89453"
                           xFract="0.26158422"
                           y3="7.11866"
                           yFract="0.98289767"
                           z3="5.40188"
                           zFract="0.745856"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89645"
                           xFract="0.26184932"
                           y3="1.93644"
                           yFract="0.26737088"
                           z3="3.66024"
                           zFract="0.50538183"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16291"
                           xFract="0.98900742"
                           y3="3.58612"
                           yFract="0.49514782"
                           z3="0.04538"
                           zFract="0.00626577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00176"
                           xFract="0.00024301"
                           y3="5.38321"
                           yFract="0.74327817"
                           z3="1.82926"
                           zFract="0.25257217"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89687"
                           xFract="0.26190731"
                           y3="3.6919"
                           yFract="0.50975323"
                           z3="1.87764"
                           zFract="0.25925216"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88486"
                           xFract="0.26024905"
                           y3="5.47472"
                           yFract="0.75591327"
                           z3="0.00245"
                           zFract="0.00033828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16919"
                           xFract="0.98987452"
                           y3="3.61048"
                           yFract="0.49851129"
                           z3="3.64427"
                           zFract="0.50317679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20924"
                           xFract="0.99540436"
                           y3="5.49931"
                           yFract="0.7593085"
                           z3="5.42613"
                           zFract="0.74920428"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67205"
                           xFract="0.23086565"
                           y3="3.66606"
                           yFract="0.50618541"
                           z3="5.46693"
                           zFract="0.75483768"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78801"
                           xFract="0.24687664"
                           y3="5.40275"
                           yFract="0.74597613"
                           z3="3.6272"
                           zFract="0.50081988"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63413"
                           xFract="0.50177673"
                           y3="0.02576"
                           yFract="0.00355677"
                           z3="0.0248"
                           zFract="0.00342422"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57994"
                           xFract="0.49429453"
                           y3="1.72201"
                           yFract="0.2377638"
                           z3="1.81602"
                           zFract="0.25074408"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45869"
                           xFract="0.75369995"
                           y3="0.05743"
                           yFract="0.00792956"
                           z3="1.76083"
                           zFract="0.24312381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39194"
                           xFract="0.74448355"
                           y3="1.80112"
                           yFract="0.24868678"
                           z3="0.01046"
                           zFract="0.00144425"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69309"
                           xFract="0.50991754"
                           y3="7.19453"
                           yFract="0.9933733"
                           z3="3.63404"
                           zFract="0.5017643"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58234"
                           xFract="0.49462591"
                           y3="1.75362"
                           yFract="0.2421283"
                           z3="5.3790"
                           zFract="0.74269688"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42185"
                           xFract="0.74861333"
                           y3="7.2379"
                           yFract="0.99936155"
                           z3="5.40799"
                           zFract="0.74669963"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44567"
                           xFract="0.75190224"
                           y3="1.87034"
                           yFract="0.25824423"
                           z3="3.58593"
                           zFract="0.49512159"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53725"
                           xFract="0.48840018"
                           y3="3.57485"
                           yFract="0.49359174"
                           z3="0.03656"
                           zFract="0.00504796"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64457"
                           xFract="0.50321822"
                           y3="5.56338"
                           yFract="0.76815486"
                           z3="1.87704"
                           zFract="0.25916932"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36555"
                           xFract="0.7408398"
                           y3="3.63748"
                           yFract="0.50223927"
                           z3="1.82042"
                           zFract="0.2513516"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39019"
                           xFract="0.74424192"
                           y3="5.37726"
                           yFract="0.74245664"
                           z3="7.17032"
                           zFract="0.99003055"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.73514"
                           xFract="0.51572352"
                           y3="3.58064"
                           yFract="0.49439118"
                           z3="3.62462"
                           zFract="0.50046365"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65259"
                           xFract="0.50432556"
                           y3="5.37982"
                           yFract="0.7428101"
                           z3="5.43194"
                           zFract="0.75000649"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50139"
                           xFract="0.75959569"
                           y3="3.61886"
                           yFract="0.49966835"
                           z3="5.43079"
                           zFract="0.74984771"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47244"
                           xFract="0.75559846"
                           y3="5.44906"
                           yFract="0.75237031"
                           z3="3.62752"
                           zFract="0.50086406"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;;s2;;s3;s2s8s10;s3s10s11;s6;s13;s4s8;s3s7s10s11s15;;s8s11s17;s17s18;s9s17s18s19;s3s7s16;s4s8;s14s21;s6s13s18s19s22;s11s12s18s20;s3s11s12s16s21;s9s13s18s20s24s25s26;s14s23;s8s11s16s18s22s24s26s27;s7s15s16s21s23s28s29;s6s13s14s22s24s28s29s30;s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.535">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22653"
                           xFract="0.99779165"
                           y3="7.21348"
                           yFract="0.9959898"
                           z3="0.01881"
                           zFract="0.00259716"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07709"
                           xFract="0.01064408"
                           y3="1.9357"
                           yFract="0.2672687"
                           z3="1.86629"
                           zFract="0.25768503"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73448"
                           xFract="0.23948557"
                           y3="7.22265"
                           yFract="0.99725593"
                           z3="1.80105"
                           zFract="0.24867712"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7685"
                           xFract="0.24418283"
                           y3="1.77751"
                           yFract="0.24542687"
                           z3="7.12347"
                           zFract="0.98356181"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02128"
                           xFract="0.0029382"
                           y3="7.2386"
                           yFract="0.9994582"
                           z3="3.60937"
                           zFract="0.49835803"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19924"
                           xFract="0.99402363"
                           y3="1.76138"
                           yFract="0.24319975"
                           z3="5.3307"
                           zFract="0.73602794"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89391"
                           xFract="0.26149862"
                           y3="7.11697"
                           yFract="0.98266433"
                           z3="5.40854"
                           zFract="0.74677557"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8985"
                           xFract="0.26213237"
                           y3="1.94158"
                           yFract="0.26808058"
                           z3="3.66164"
                           zFract="0.50557513"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16835"
                           xFract="0.98975854"
                           y3="3.58424"
                           yFract="0.49488825"
                           z3="0.04665"
                           zFract="0.00644112"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00037"
                           xFract="0.00005109"
                           y3="5.38111"
                           yFract="0.74298822"
                           z3="1.82553"
                           zFract="0.25205716"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89246"
                           xFract="0.26129841"
                           y3="3.69606"
                           yFract="0.51032762"
                           z3="1.87909"
                           zFract="0.25945237"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88788"
                           xFract="0.26066603"
                           y3="5.47728"
                           yFract="0.75626674"
                           z3="0.00645"
                           zFract="0.00089057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17167"
                           xFract="0.99021695"
                           y3="3.60188"
                           yFract="0.49732386"
                           z3="3.64337"
                           zFract="0.50305253"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20444"
                           xFract="0.99474161"
                           y3="5.49927"
                           yFract="0.75930297"
                           z3="5.41267"
                           zFract="0.74734581"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6755"
                           xFract="0.231342"
                           y3="3.66078"
                           yFract="0.50545639"
                           z3="5.45503"
                           zFract="0.7531946"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77138"
                           xFract="0.24458048"
                           y3="5.39499"
                           yFract="0.74490468"
                           z3="3.63638"
                           zFract="0.50208739"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64051"
                           xFract="0.50265764"
                           y3="0.03409"
                           yFract="0.00470692"
                           z3="0.0337"
                           zFract="0.00465307"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5842"
                           xFract="0.49488272"
                           y3="1.72418"
                           yFract="0.23806342"
                           z3="1.81806"
                           zFract="0.25102575"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45795"
                           xFract="0.75359778"
                           y3="0.06534"
                           yFract="0.00902172"
                           z3="1.75841"
                           zFract="0.24278967"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38548"
                           xFract="0.7435916"
                           y3="1.80307"
                           yFract="0.24895603"
                           z3="0.01316"
                           zFract="0.00181705"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70096"
                           xFract="0.51100417"
                           y3="7.19497"
                           yFract="0.99343406"
                           z3="3.63754"
                           zFract="0.50224756"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59353"
                           xFract="0.49617095"
                           y3="1.74858"
                           yFract="0.24143241"
                           z3="5.38321"
                           zFract="0.74327817"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42227"
                           xFract="0.74867132"
                           y3="7.23994"
                           yFract="0.99964322"
                           z3="5.39955"
                           zFract="0.74553429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44415"
                           xFract="0.75169237"
                           y3="1.86715"
                           yFract="0.25780377"
                           z3="3.5823"
                           zFract="0.49462038"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53456"
                           xFract="0.48802876"
                           y3="3.56762"
                           yFract="0.49259347"
                           z3="0.03782"
                           zFract="0.00522194"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65259"
                           xFract="0.50432556"
                           y3="5.56872"
                           yFract="0.76889217"
                           z3="1.88223"
                           zFract="0.25988592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3558"
                           xFract="0.73949358"
                           y3="3.64253"
                           yFract="0.50293655"
                           z3="1.81011"
                           zFract="0.24992806"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3908"
                           xFract="0.74432615"
                           y3="5.37904"
                           yFract="0.74270241"
                           z3="7.16709"
                           zFract="0.98958457"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.72732"
                           xFract="0.51464379"
                           y3="3.57608"
                           yFract="0.49376157"
                           z3="3.63913"
                           zFract="0.5024671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65173"
                           xFract="0.50420682"
                           y3="5.37768"
                           yFract="0.74251463"
                           z3="5.44063"
                           zFract="0.75120635"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51272"
                           xFract="0.76116006"
                           y3="3.6148"
                           yFract="0.49910777"
                           z3="5.44296"
                           zFract="0.75152806"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47676"
                           xFract="0.75619494"
                           y3="5.45818"
                           yFract="0.75362954"
                           z3="3.62443"
                           zFract="0.50043742"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;s3s5;s2s8s10;s3s10s11;s6;s13;s4s8;s3s5s7s10s11s15;;s8s11s17;s17s18;s9s17s18s19;s7s16;s4s8;s14s21;s6s13s18s19s22;s11s12s18s20;s3s11s12s16s21;s9s13s18s20s24s25s26;s14s23;s8s11s16s18s22s24s26s27;s7s15s16s21s23s28s29;s6s13s14s22s24s28s29s30;s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.536">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22596"
                           xFract="0.99771295"
                           y3="7.21832"
                           yFract="0.99665807"
                           z3="0.01853"
                           zFract="0.0025585"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08872"
                           xFract="0.01224987"
                           y3="1.93688"
                           yFract="0.26743163"
                           z3="1.86821"
                           zFract="0.25795013"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72677"
                           xFract="0.23842103"
                           y3="7.21494"
                           yFract="0.99619138"
                           z3="1.7935"
                           zFract="0.24763466"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75902"
                           xFract="0.24287389"
                           y3="1.77822"
                           yFract="0.2455249"
                           z3="7.12066"
                           zFract="0.98317382"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02243"
                           xFract="0.00309699"
                           y3="7.23359"
                           yFract="0.99876645"
                           z3="3.6013"
                           zFract="0.49724378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19135"
                           xFract="0.99293423"
                           y3="1.76491"
                           yFract="0.24368715"
                           z3="5.32166"
                           zFract="0.73477975"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89276"
                           xFract="0.26133983"
                           y3="7.11613"
                           yFract="0.98254835"
                           z3="5.41528"
                           zFract="0.74770619"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8999"
                           xFract="0.26232568"
                           y3="1.94584"
                           yFract="0.26866877"
                           z3="3.66285"
                           zFract="0.5057422"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17459"
                           xFract="0.99062012"
                           y3="3.5826"
                           yFract="0.49466181"
                           z3="0.04771"
                           zFract="0.00658748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24127"
                           xFract="0.99982686"
                           y3="5.37913"
                           yFract="0.74271483"
                           z3="1.82137"
                           zFract="0.25148277"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88772"
                           xFract="0.26064394"
                           y3="3.70001"
                           yFract="0.51087301"
                           z3="1.88007"
                           zFract="0.25958768"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8904"
                           xFract="0.26101398"
                           y3="5.47939"
                           yFract="0.75655807"
                           z3="0.01075"
                           zFract="0.00148429"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1748"
                           xFract="0.99064912"
                           y3="3.59361"
                           yFract="0.49618199"
                           z3="3.64219"
                           zFract="0.5028896"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19985"
                           xFract="0.99410786"
                           y3="5.49889"
                           yFract="0.7592505"
                           z3="5.3993"
                           zFract="0.74549977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67968"
                           xFract="0.23191915"
                           y3="3.65534"
                           yFract="0.50470527"
                           z3="5.44299"
                           zFract="0.7515322"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75476"
                           xFract="0.2422857"
                           y3="5.38715"
                           yFract="0.74382218"
                           z3="3.64576"
                           zFract="0.50338252"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64689"
                           xFract="0.50353855"
                           y3="0.0423"
                           yFract="0.00584051"
                           z3="0.04234"
                           zFract="0.00584603"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5884"
                           xFract="0.49546263"
                           y3="1.72693"
                           yFract="0.23844312"
                           z3="1.82018"
                           zFract="0.25131846"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45763"
                           xFract="0.7535536"
                           y3="0.07302"
                           yFract="0.01008212"
                           z3="1.7564"
                           zFract="0.24251214"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37925"
                           xFract="0.7427314"
                           y3="1.8053"
                           yFract="0.24926393"
                           z3="0.01566"
                           zFract="0.00216223"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70837"
                           xFract="0.5120273"
                           y3="7.19594"
                           yFract="0.99356799"
                           z3="3.64108"
                           zFract="0.50273634"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60541"
                           xFract="0.49781126"
                           y3="1.74397"
                           yFract="0.24079589"
                           z3="5.38803"
                           zFract="0.74394369"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4227"
                           xFract="0.74873069"
                           y3="7.2422"
                           yFract="0.99995526"
                           z3="5.3913"
                           zFract="0.74439519"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44242"
                           xFract="0.7514535"
                           y3="1.86297"
                           yFract="0.25722662"
                           z3="3.57861"
                           zFract="0.49411089"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5322"
                           xFract="0.48770291"
                           y3="3.56036"
                           yFract="0.49159105"
                           z3="0.03867"
                           zFract="0.0053393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66071"
                           xFract="0.50544672"
                           y3="5.57325"
                           yFract="0.76951764"
                           z3="1.88699"
                           zFract="0.26054315"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3460"
                           xFract="0.73814046"
                           y3="3.64772"
                           yFract="0.50365315"
                           z3="1.79923"
                           zFract="0.24842583"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39153"
                           xFract="0.74442694"
                           y3="5.38125"
                           yFract="0.74300755"
                           z3="7.1646"
                           zFract="0.98924077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71867"
                           xFract="0.51344945"
                           y3="3.57222"
                           yFract="0.4932286"
                           z3="3.65415"
                           zFract="0.50454096"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65073"
                           xFract="0.50406875"
                           y3="5.37528"
                           yFract="0.74218325"
                           z3="5.44929"
                           zFract="0.75240206"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52355"
                           xFract="0.76265539"
                           y3="3.61042"
                           yFract="0.49850301"
                           z3="5.45555"
                           zFract="0.7532664"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48099"
                           xFract="0.75677899"
                           y3="5.46734"
                           yFract="0.75489429"
                           z3="3.62112"
                           zFract="0.49998039"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;s1s9;s2s8;s3s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s9s17s18s19;s7s16;s4s8;s14s21;s6s13s18s19s22;s11s12s18s20;s3s11s12s16s21;s9s10s13s18s20s24s25s26;s14s23;s8s11s16s18s22s24s26s27;s7s15s16s21s23s28s29;s6s13s14s22s24s28s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.537">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22535"
                           xFract="0.99762873"
                           y3="7.22348"
                           yFract="0.99737053"
                           z3="0.01791"
                           zFract="0.00247289"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10036"
                           xFract="0.01385705"
                           y3="1.93726"
                           yFract="0.2674841"
                           z3="1.86974"
                           zFract="0.25816138"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71933"
                           xFract="0.23739376"
                           y3="7.20748"
                           yFract="0.99516136"
                           z3="1.78615"
                           zFract="0.24661982"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7493"
                           xFract="0.24153182"
                           y3="1.77896"
                           yFract="0.24562708"
                           z3="7.11837"
                           zFract="0.98285763"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02366"
                           xFract="0.00326682"
                           y3="7.22885"
                           yFract="0.99811198"
                           z3="3.59284"
                           zFract="0.49607568"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1838"
                           xFract="0.99189178"
                           y3="1.76834"
                           yFract="0.24416074"
                           z3="5.3133"
                           zFract="0.73362546"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89108"
                           xFract="0.26110787"
                           y3="7.11616"
                           yFract="0.98255249"
                           z3="5.42206"
                           zFract="0.74864232"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90067"
                           xFract="0.26243199"
                           y3="1.94906"
                           yFract="0.26911336"
                           z3="3.66387"
                           zFract="0.50588303"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18163"
                           xFract="0.99159216"
                           y3="3.58123"
                           yFract="0.49447265"
                           z3="0.04857"
                           zFract="0.00670623"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23936"
                           xFract="0.99956314"
                           y3="5.37727"
                           yFract="0.74245802"
                           z3="1.81679"
                           zFract="0.25085039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88274"
                           xFract="0.25995634"
                           y3="3.70374"
                           yFract="0.51138802"
                           z3="1.88056"
                           zFract="0.25965534"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89244"
                           xFract="0.26129565"
                           y3="5.4810"
                           yFract="0.75678037"
                           z3="0.01529"
                           zFract="0.00211114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17845"
                           xFract="0.99115308"
                           y3="3.5858"
                           yFract="0.49510364"
                           z3="3.64069"
                           zFract="0.50268249"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1955"
                           xFract="0.99350724"
                           y3="5.49817"
                           yFract="0.75915109"
                           z3="5.38621"
                           zFract="0.74369239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6846"
                           xFract="0.23259847"
                           y3="3.64978"
                           yFract="0.50393758"
                           z3="5.43097"
                           zFract="0.74987256"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73835"
                           xFract="0.24001992"
                           y3="5.37934"
                           yFract="0.74274383"
                           z3="3.65524"
                           zFract="0.50469146"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65319"
                           xFract="0.50440841"
                           y3="0.05032"
                           yFract="0.00694785"
                           z3="0.0506"
                           zFract="0.00698651"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59241"
                           xFract="0.49601631"
                           y3="1.73028"
                           yFract="0.23890566"
                           z3="1.82244"
                           zFract="0.25163051"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4578"
                           xFract="0.75357707"
                           y3="0.0804"
                           yFract="0.0111011"
                           z3="1.75484"
                           zFract="0.24229675"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37337"
                           xFract="0.74191953"
                           y3="1.80781"
                           yFract="0.24961049"
                           z3="0.01794"
                           zFract="0.00247704"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71517"
                           xFract="0.5129662"
                           y3="7.19744"
                           yFract="0.9937751"
                           z3="3.64464"
                           zFract="0.50322788"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61785"
                           xFract="0.49952889"
                           y3="1.73982"
                           yFract="0.24022288"
                           z3="5.39346"
                           zFract="0.74469342"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42319"
                           xFract="0.74879835"
                           y3="0.00215"
                           yFract="0.00029686"
                           z3="5.38336"
                           zFract="0.74329888"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4405"
                           xFract="0.7511884"
                           y3="1.85792"
                           yFract="0.25652935"
                           z3="3.57482"
                           zFract="0.49358759"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53015"
                           xFract="0.48741986"
                           y3="3.55316"
                           yFract="0.49059692"
                           z3="0.03908"
                           zFract="0.00539591"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66882"
                           xFract="0.5065665"
                           y3="5.57691"
                           yFract="0.77002299"
                           z3="1.89131"
                           zFract="0.26113962"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3362"
                           xFract="0.73678734"
                           y3="3.6530"
                           yFract="0.50438217"
                           z3="1.78796"
                           zFract="0.24686974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39242"
                           xFract="0.74454983"
                           y3="5.38389"
                           yFract="0.74337206"
                           z3="7.16289"
                           zFract="0.98900466"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70936"
                           xFract="0.51216399"
                           y3="3.56914"
                           yFract="0.49280334"
                           z3="3.66959"
                           zFract="0.50667281"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64958"
                           xFract="0.50390996"
                           y3="5.37265"
                           yFract="0.74182012"
                           z3="5.45784"
                           zFract="0.75358259"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53375"
                           xFract="0.76406374"
                           y3="3.60578"
                           yFract="0.49786235"
                           z3="5.46843"
                           zFract="0.75504479"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48505"
                           xFract="0.75733957"
                           y3="5.47635"
                           yFract="0.75613833"
                           z3="3.61759"
                           zFract="0.49949299"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;s1s9;s2s8;s3s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s9s17s18s19;s7s16;s4s8;s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s16s21;s9s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s21s28s29;s6s13s14s22s24s28s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.538">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22465"
                           xFract="0.99753208"
                           y3="7.22891"
                           yFract="0.99812027"
                           z3="0.01689"
                           zFract="0.00233206"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11189"
                           xFract="0.01544903"
                           y3="1.93682"
                           yFract="0.26742335"
                           z3="1.87086"
                           zFract="0.25831602"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7123"
                           xFract="0.2364231"
                           y3="7.20033"
                           yFract="0.99417413"
                           z3="1.77906"
                           zFract="0.24564088"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73944"
                           xFract="0.24017042"
                           y3="1.7797"
                           yFract="0.24572925"
                           z3="7.11658"
                           zFract="0.98261048"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02498"
                           xFract="0.00344907"
                           y3="7.2245"
                           yFract="0.99751136"
                           z3="3.58404"
                           zFract="0.49486063"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17666"
                           xFract="0.99090593"
                           y3="1.77155"
                           yFract="0.24460395"
                           z3="5.30569"
                           zFract="0.73257472"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88891"
                           xFract="0.26080825"
                           y3="7.11708"
                           yFract="0.98267952"
                           z3="5.42881"
                           zFract="0.74957432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90083"
                           xFract="0.26245408"
                           y3="1.9511"
                           yFract="0.26939503"
                           z3="3.6647"
                           zFract="0.50599763"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18946"
                           xFract="0.99267327"
                           y3="3.58016"
                           yFract="0.49432491"
                           z3="0.04921"
                           zFract="0.00679459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23715"
                           xFract="0.99925799"
                           y3="5.37551"
                           yFract="0.74221501"
                           z3="1.81179"
                           zFract="0.25016003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87761"
                           xFract="0.25924802"
                           y3="3.70726"
                           yFract="0.51187404"
                           z3="1.88055"
                           zFract="0.25965395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89397"
                           xFract="0.2615069"
                           y3="5.48206"
                           yFract="0.75692673"
                           z3="0.02002"
                           zFract="0.00276423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18247"
                           xFract="0.99170814"
                           y3="3.57851"
                           yFract="0.49409709"
                           z3="3.63882"
                           zFract="0.50242429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19142"
                           xFract="0.9929439"
                           y3="5.4971"
                           yFract="0.75900335"
                           z3="5.37358"
                           zFract="0.74194853"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69022"
                           xFract="0.23337444"
                           y3="3.64416"
                           yFract="0.5031616"
                           z3="5.41916"
                           zFract="0.74824191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72232"
                           xFract="0.2378066"
                           y3="5.37167"
                           yFract="0.7416848"
                           z3="3.66468"
                           zFract="0.50599487"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65929"
                           xFract="0.50525066"
                           y3="0.05802"
                           yFract="0.00801102"
                           z3="0.05842"
                           zFract="0.00806625"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59614"
                           xFract="0.49653132"
                           y3="1.73421"
                           yFract="0.23944829"
                           z3="1.82486"
                           zFract="0.25196465"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45851"
                           xFract="0.7536751"
                           y3="0.08744"
                           yFract="0.01207314"
                           z3="1.75375"
                           zFract="0.24214625"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36799"
                           xFract="0.74117669"
                           y3="1.81061"
                           yFract="0.2499971"
                           z3="0.01999"
                           zFract="0.00276009"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72119"
                           xFract="0.5137974"
                           y3="7.19946"
                           yFract="0.99405401"
                           z3="3.64819"
                           zFract="0.50371804"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63073"
                           xFract="0.50130728"
                           y3="1.73615"
                           yFract="0.23971615"
                           z3="5.39945"
                           zFract="0.74552048"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42377"
                           xFract="0.74887843"
                           y3="0.00477"
                           yFract="0.00065861"
                           z3="5.37586"
                           zFract="0.74226333"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4384"
                           xFract="0.75089844"
                           y3="1.85211"
                           yFract="0.25572715"
                           z3="3.57092"
                           zFract="0.49304911"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52835"
                           xFract="0.48717132"
                           y3="3.54607"
                           yFract="0.48961798"
                           z3="0.03902"
                           zFract="0.00538762"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67681"
                           xFract="0.5076697"
                           y3="5.57966"
                           yFract="0.77040269"
                           z3="1.89518"
                           zFract="0.26167397"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32649"
                           xFract="0.73544665"
                           y3="3.65832"
                           yFract="0.50511672"
                           z3="1.77646"
                           zFract="0.24528189"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39349"
                           xFract="0.74469757"
                           y3="5.38699"
                           yFract="0.74380009"
                           z3="7.16197"
                           zFract="0.98887763"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69956"
                           xFract="0.51081087"
                           y3="3.56692"
                           yFract="0.49249681"
                           z3="3.68532"
                           zFract="0.50884471"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64831"
                           xFract="0.50373461"
                           y3="5.36982"
                           yFract="0.74142937"
                           z3="5.46622"
                           zFract="0.75473965"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5432"
                           xFract="0.76536854"
                           y3="3.60093"
                           yFract="0.49719269"
                           z3="5.48143"
                           zFract="0.75683974"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48889"
                           xFract="0.75786977"
                           y3="5.48504"
                           yFract="0.75733819"
                           z3="3.61385"
                           zFract="0.4989766"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;s1s9;s2s8;s3s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s9s17s18s19;s7;s4s8;s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s16s21;s9s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s27;s7s15s16s21s28s29;s6s13s14s22s24s28s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.539">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22381"
                           xFract="0.99741609"
                           y3="7.23456"
                           yFract="0.99890038"
                           z3="0.01542"
                           zFract="0.00212909"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1232"
                           xFract="0.01701064"
                           y3="1.93552"
                           yFract="0.26724385"
                           z3="1.87154"
                           zFract="0.25840991"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7058"
                           xFract="0.23552563"
                           y3="7.19354"
                           yFract="0.99323661"
                           z3="1.77231"
                           zFract="0.24470889"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72953"
                           xFract="0.23880211"
                           y3="1.78046"
                           yFract="0.24583419"
                           z3="7.11528"
                           zFract="0.98243099"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0264"
                           xFract="0.00364514"
                           y3="7.22061"
                           yFract="0.99697426"
                           z3="3.57495"
                           zFract="0.49360554"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17004"
                           xFract="0.98999189"
                           y3="1.77447"
                           yFract="0.24500713"
                           z3="5.29889"
                           zFract="0.73163582"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88627"
                           xFract="0.26044373"
                           y3="7.1189"
                           yFract="0.98293081"
                           z3="5.43549"
                           zFract="0.75049665"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90043"
                           xFract="0.26239885"
                           y3="1.95182"
                           yFract="0.26949445"
                           z3="3.66534"
                           zFract="0.506086"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19805"
                           xFract="0.99385932"
                           y3="3.57942"
                           yFract="0.49422273"
                           z3="0.04964"
                           zFract="0.00685396"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2346"
                           xFract="0.99890591"
                           y3="5.37385"
                           yFract="0.7419858"
                           z3="1.80637"
                           zFract="0.24941167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87244"
                           xFract="0.25853418"
                           y3="3.71056"
                           yFract="0.51232968"
                           z3="1.88004"
                           zFract="0.25958354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89501"
                           xFract="0.2616505"
                           y3="5.48251"
                           yFract="0.75698886"
                           z3="0.02486"
                           zFract="0.00343251"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18673"
                           xFract="0.99229633"
                           y3="3.57183"
                           yFract="0.49317476"
                           z3="3.63654"
                           zFract="0.50210949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18763"
                           xFract="0.9924206"
                           y3="5.49569"
                           yFract="0.75880867"
                           z3="5.36158"
                           zFract="0.74029164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69651"
                           xFract="0.23424292"
                           y3="3.63848"
                           yFract="0.50237735"
                           z3="5.40776"
                           zFract="0.74666787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70687"
                           xFract="0.23567336"
                           y3="5.36424"
                           yFract="0.74065892"
                           z3="3.67398"
                           zFract="0.50727895"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66511"
                           xFract="0.50605424"
                           y3="0.06533"
                           yFract="0.00902034"
                           z3="0.06571"
                           zFract="0.0090728"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59949"
                           xFract="0.49699387"
                           y3="1.73875"
                           yFract="0.24007515"
                           z3="1.8275"
                           zFract="0.25232916"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4598"
                           xFract="0.75385321"
                           y3="0.09406"
                           yFract="0.01298719"
                           z3="1.75316"
                           zFract="0.24206478"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36323"
                           xFract="0.74051947"
                           y3="1.81371"
                           yFract="0.25042513"
                           z3="0.0218"
                           zFract="0.00301"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72629"
                           xFract="0.51450157"
                           y3="7.20197"
                           yFract="0.99440057"
                           z3="3.6517"
                           zFract="0.50420268"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64389"
                           xFract="0.50312433"
                           y3="1.7330"
                           yFract="0.23928122"
                           z3="5.40598"
                           zFract="0.7464221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4245"
                           xFract="0.74897922"
                           y3="0.00752"
                           yFract="0.00103831"
                           z3="5.3689"
                           zFract="0.74130234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43613"
                           xFract="0.75058502"
                           y3="1.84567"
                           yFract="0.25483795"
                           z3="3.56689"
                           zFract="0.49249267"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52677"
                           xFract="0.48695317"
                           y3="3.53915"
                           yFract="0.48866252"
                           z3="0.03845"
                           zFract="0.00530892"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68458"
                           xFract="0.50874253"
                           y3="5.58147"
                           yFract="0.77065261"
                           z3="1.89859"
                           zFract="0.2621448"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31694"
                           xFract="0.73412805"
                           y3="3.66363"
                           yFract="0.50584989"
                           z3="1.76491"
                           zFract="0.24368715"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39478"
                           xFract="0.74487568"
                           y3="5.39057"
                           yFract="0.74429439"
                           z3="7.16183"
                           zFract="0.9888583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68944"
                           xFract="0.50941357"
                           y3="3.56562"
                           yFract="0.49231732"
                           z3="3.70125"
                           zFract="0.51104422"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64693"
                           xFract="0.50354407"
                           y3="5.36682"
                           yFract="0.74101515"
                           z3="5.47435"
                           zFract="0.75586218"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.55179"
                           xFract="0.76655459"
                           y3="3.59595"
                           yFract="0.49650509"
                           z3="5.49442"
                           zFract="0.75863332"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49245"
                           xFract="0.75836131"
                           y3="5.49323"
                           yFract="0.75846901"
                           z3="3.6099"
                           zFract="0.49843121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;s1s9;s2s8;s3s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s9s17s18s19;s7;s4s8;s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s16s21;s9s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s27;s7s15s16s21s28s29;s6s13s14s22s24s28s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.540">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22278"
                           xFract="0.99727388"
                           y3="7.24038"
                           yFract="0.99970397"
                           z3="0.01344"
                           zFract="0.00185571"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13418"
                           xFract="0.01852669"
                           y3="1.93335"
                           yFract="0.26694423"
                           z3="1.87177"
                           zFract="0.25844167"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69996"
                           xFract="0.23471928"
                           y3="7.18716"
                           yFract="0.9923557"
                           z3="1.76598"
                           zFract="0.24383488"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71967"
                           xFract="0.2374407"
                           y3="1.78122"
                           yFract="0.24593912"
                           z3="7.11444"
                           zFract="0.98231501"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02794"
                           xFract="0.00385777"
                           y3="7.21727"
                           yFract="0.99651309"
                           z3="3.56565"
                           zFract="0.49232146"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16401"
                           xFract="0.9891593"
                           y3="1.7770"
                           yFract="0.24535645"
                           z3="5.29296"
                           zFract="0.73081705"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88318"
                           xFract="0.26001709"
                           y3="7.12162"
                           yFract="0.98330637"
                           z3="5.44204"
                           zFract="0.75140103"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89948"
                           xFract="0.26226768"
                           y3="1.95111"
                           yFract="0.26939641"
                           z3="3.66577"
                           zFract="0.50614537"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2074"
                           xFract="0.99515031"
                           y3="3.57903"
                           yFract="0.49416888"
                           z3="0.04986"
                           zFract="0.00688434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23169"
                           xFract="0.99850411"
                           y3="5.37228"
                           yFract="0.74176903"
                           z3="1.80055"
                           zFract="0.24860808"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86732"
                           xFract="0.25782724"
                           y3="3.71365"
                           yFract="0.51275633"
                           z3="1.87905"
                           zFract="0.25944684"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89556"
                           xFract="0.26172644"
                           y3="5.48233"
                           yFract="0.75696401"
                           z3="0.02976"
                           zFract="0.00410906"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19108"
                           xFract="0.99289695"
                           y3="3.56581"
                           yFract="0.49234355"
                           z3="3.63384"
                           zFract="0.50173669"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18412"
                           xFract="0.99193596"
                           y3="5.49395"
                           yFract="0.75856842"
                           z3="5.3504"
                           zFract="0.73874798"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70343"
                           xFract="0.23519839"
                           y3="3.63278"
                           yFract="0.50159033"
                           z3="5.39693"
                           zFract="0.74517254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69217"
                           xFract="0.23364369"
                           y3="5.35717"
                           yFract="0.73968274"
                           z3="3.68301"
                           zFract="0.50852576"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67053"
                           xFract="0.5068026"
                           y3="0.07214"
                           yFract="0.00996062"
                           z3="0.07241"
                           zFract="0.0099979"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60235"
                           xFract="0.49738876"
                           y3="1.74389"
                           yFract="0.24078484"
                           z3="1.83037"
                           zFract="0.25272543"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46172"
                           xFract="0.75411832"
                           y3="0.10021"
                           yFract="0.01383634"
                           z3="1.75307"
                           zFract="0.24205236"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35921"
                           xFract="0.73996441"
                           y3="1.8171"
                           yFract="0.2508932"
                           z3="0.02336"
                           zFract="0.00322539"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73034"
                           xFract="0.51506077"
                           y3="7.20495"
                           yFract="0.99481203"
                           z3="3.65513"
                           zFract="0.50467627"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6572"
                           xFract="0.50496208"
                           y3="1.73037"
                           yFract="0.23891809"
                           z3="5.4130"
                           zFract="0.74739138"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42541"
                           xFract="0.74910487"
                           y3="0.01032"
                           yFract="0.00142492"
                           z3="5.36259"
                           zFract="0.7404311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43371"
                           xFract="0.75025088"
                           y3="1.83874"
                           yFract="0.25388111"
                           z3="3.5627"
                           zFract="0.49191414"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52533"
                           xFract="0.48675434"
                           y3="3.53247"
                           yFract="0.48774019"
                           z3="0.03736"
                           zFract="0.00515842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69201"
                           xFract="0.50976842"
                           y3="5.58236"
                           yFract="0.77077549"
                           z3="1.90152"
                           zFract="0.26254935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30761"
                           xFract="0.73283982"
                           y3="3.66888"
                           yFract="0.50657478"
                           z3="1.75345"
                           zFract="0.24210482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39629"
                           xFract="0.74508417"
                           y3="5.39464"
                           yFract="0.74485635"
                           z3="7.16248"
                           zFract="0.98894805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67915"
                           xFract="0.50799279"
                           y3="3.56529"
                           yFract="0.49227175"
                           z3="3.71725"
                           zFract="0.51325339"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64545"
                           xFract="0.50333972"
                           y3="5.36371"
                           yFract="0.74058574"
                           z3="5.48219"
                           zFract="0.75694468"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.55942"
                           xFract="0.76760809"
                           y3="3.59091"
                           yFract="0.4958092"
                           z3="5.50726"
                           zFract="0.76040618"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49569"
                           xFract="0.75880867"
                           y3="5.5008"
                           yFract="0.75951422"
                           z3="3.60576"
                           zFract="0.49785959"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;s1s9;s2s8;s3s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s9s17s18s19;s7;s4s8;s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s16s21;s9s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s27;s7s15s16s21s28s29;s6s13s14s22s24s28s29s30;s10s13s14s21s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.541">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22154"
                           xFract="0.99710267"
                           y3="0.00381"
                           yFract="0.00052606"
                           z3="0.01092"
                           zFract="0.00150776"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14474"
                           xFract="0.01998475"
                           y3="1.93031"
                           yFract="0.26652449"
                           z3="1.87153"
                           zFract="0.25840853"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69488"
                           xFract="0.23401786"
                           y3="7.18123"
                           yFract="0.99153693"
                           z3="1.76013"
                           zFract="0.24302715"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70997"
                           xFract="0.23610139"
                           y3="1.78198"
                           yFract="0.24604406"
                           z3="7.11405"
                           zFract="0.98226116"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02961"
                           xFract="0.00408835"
                           y3="7.21457"
                           yFract="0.9961403"
                           z3="3.55618"
                           zFract="0.49101391"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15865"
                           xFract="0.98841923"
                           y3="1.77907"
                           yFract="0.24564227"
                           z3="5.28794"
                           zFract="0.73012392"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87967"
                           xFract="0.25953245"
                           y3="7.12521"
                           yFract="0.98380206"
                           z3="5.44842"
                           zFract="0.75228194"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89805"
                           xFract="0.26207024"
                           y3="1.94885"
                           yFract="0.26908437"
                           z3="3.66599"
                           zFract="0.50617575"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21747"
                           xFract="0.99654071"
                           y3="3.57902"
                           yFract="0.4941675"
                           z3="0.04986"
                           zFract="0.00688434"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22839"
                           xFract="0.99804847"
                           y3="5.37081"
                           yFract="0.74156606"
                           z3="1.79434"
                           zFract="0.24775065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86234"
                           xFract="0.25713964"
                           y3="3.71652"
                           yFract="0.5131526"
                           z3="1.87758"
                           zFract="0.25924388"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89563"
                           xFract="0.2617361"
                           y3="5.48147"
                           yFract="0.75684527"
                           z3="0.03464"
                           zFract="0.00478286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19537"
                           xFract="0.99348929"
                           y3="3.56049"
                           yFract="0.491609"
                           z3="3.63067"
                           zFract="0.50129899"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18089"
                           xFract="0.99148998"
                           y3="5.49188"
                           yFract="0.75828261"
                           z3="5.34021"
                           zFract="0.73734102"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71094"
                           xFract="0.23623532"
                           y3="3.62707"
                           yFract="0.50080193"
                           z3="5.38686"
                           zFract="0.74378214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6784"
                           xFract="0.23174241"
                           y3="5.35055"
                           yFract="0.73876869"
                           z3="3.69164"
                           zFract="0.50971733"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67548"
                           xFract="0.50748606"
                           y3="0.07837"
                           yFract="0.01082081"
                           z3="0.07848"
                           zFract="0.010836"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60466"
                           xFract="0.49770771"
                           y3="1.74962"
                           yFract="0.241576"
                           z3="1.83351"
                           zFract="0.25315898"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46429"
                           xFract="0.75447316"
                           y3="0.10585"
                           yFract="0.01461507"
                           z3="1.75347"
                           zFract="0.24210759"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35605"
                           xFract="0.7395281"
                           y3="1.82077"
                           yFract="0.25139993"
                           z3="0.02471"
                           zFract="0.00341179"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.7332"
                           xFract="0.51545566"
                           y3="7.20837"
                           yFract="0.99528424"
                           z3="3.65846"
                           zFract="0.50513605"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67052"
                           xFract="0.50680122"
                           y3="1.7283"
                           yFract="0.23863228"
                           z3="5.42046"
                           zFract="0.74842141"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42656"
                           xFract="0.74926365"
                           y3="0.01313"
                           yFract="0.0018129"
                           z3="5.35701"
                           zFract="0.73966065"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43116"
                           xFract="0.74989879"
                           y3="1.83147"
                           yFract="0.25287731"
                           z3="3.55835"
                           zFract="0.49131353"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52398"
                           xFract="0.48656794"
                           y3="3.52608"
                           yFract="0.4868579"
                           z3="0.03571"
                           zFract="0.0049306"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69902"
                           xFract="0.51073631"
                           y3="5.58231"
                           yFract="0.77076859"
                           z3="1.90397"
                           zFract="0.26288763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29859"
                           xFract="0.7315944"
                           y3="3.67402"
                           yFract="0.50728448"
                           z3="1.74223"
                           zFract="0.24055564"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39806"
                           xFract="0.74532856"
                           y3="5.39922"
                           yFract="0.74548873"
                           z3="7.16389"
                           zFract="0.98914274"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66886"
                           xFract="0.50657202"
                           y3="3.56595"
                           yFract="0.49236288"
                           z3="3.73321"
                           zFract="0.51545704"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64387"
                           xFract="0.50312156"
                           y3="5.36055"
                           yFract="0.74014943"
                           z3="5.48969"
                           zFract="0.75798023"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.56602"
                           xFract="0.76851937"
                           y3="3.58589"
                           yFract="0.49511607"
                           z3="5.51981"
                           zFract="0.762139"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49855"
                           xFract="0.75920356"
                           y3="5.50761"
                           yFract="0.7604545"
                           z3="3.60142"
                           zFract="0.49726035"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;s9;s2s8;s3s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s1s17s18;s1s9s17s18s19;s7;s4s8;s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s21;s9s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s27;s7s15s16s21s28s29;s6s13s14s22s24s28s29s30;s10s13s14s21s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.542">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22004"
                           xFract="0.99689556"
                           y3="0.00985"
                           yFract="0.00136002"
                           z3="0.00781"
                           zFract="0.00107835"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.15479"
                           xFract="0.02137238"
                           y3="1.92641"
                           yFract="0.265986"
                           z3="1.87079"
                           zFract="0.25830636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69065"
                           xFract="0.23343381"
                           y3="7.17577"
                           yFract="0.99078305"
                           z3="1.75479"
                           zFract="0.24228984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70054"
                           xFract="0.23479936"
                           y3="1.78274"
                           yFract="0.24614899"
                           z3="7.11409"
                           zFract="0.98226668"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03142"
                           xFract="0.00433827"
                           y3="7.21256"
                           yFract="0.99586277"
                           z3="3.54663"
                           zFract="0.48969531"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15401"
                           xFract="0.98777857"
                           y3="1.78063"
                           yFract="0.24585766"
                           z3="5.28385"
                           zFract="0.7295592"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87578"
                           xFract="0.25899534"
                           y3="7.12966"
                           yFract="0.98441648"
                           z3="5.45458"
                           zFract="0.75313247"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89618"
                           xFract="0.26181204"
                           y3="1.94496"
                           yFract="0.26854726"
                           z3="3.66601"
                           zFract="0.50617851"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22823"
                           xFract="0.99802638"
                           y3="3.5794"
                           yFract="0.49421997"
                           z3="0.04966"
                           zFract="0.00685673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22469"
                           xFract="0.9975376"
                           y3="5.36944"
                           yFract="0.7413769"
                           z3="1.78776"
                           zFract="0.24684212"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85756"
                           xFract="0.25647965"
                           y3="3.71917"
                           yFract="0.51351849"
                           z3="1.87566"
                           zFract="0.25897878"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89525"
                           xFract="0.26168363"
                           y3="5.47993"
                           yFract="0.75663263"
                           z3="0.03944"
                           zFract="0.00544562"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19946"
                           xFract="0.99405401"
                           y3="3.5559"
                           yFract="0.49097525"
                           z3="3.62704"
                           zFract="0.50079779"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17791"
                           xFract="0.99107852"
                           y3="5.48949"
                           yFract="0.75795261"
                           z3="5.33114"
                           zFract="0.73608869"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71898"
                           xFract="0.23734543"
                           y3="3.62135"
                           yFract="0.50001215"
                           z3="5.3777"
                           zFract="0.74251739"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66571"
                           xFract="0.22999026"
                           y3="5.34449"
                           yFract="0.73793197"
                           z3="3.69974"
                           zFract="0.51083573"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67988"
                           xFract="0.50809359"
                           y3="0.08395"
                           yFract="0.01159126"
                           z3="0.08386"
                           zFract="0.01157884"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60634"
                           xFract="0.49793967"
                           y3="1.75594"
                           yFract="0.24244863"
                           z3="1.83693"
                           zFract="0.25363119"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46751"
                           xFract="0.75491776"
                           y3="0.11094"
                           yFract="0.01531786"
                           z3="1.75438"
                           zFract="0.24223323"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35387"
                           xFract="0.7392271"
                           y3="1.82471"
                           yFract="0.25194394"
                           z3="0.02589"
                           zFract="0.00357472"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73479"
                           xFract="0.5156752"
                           y3="7.21218"
                           yFract="0.9958103"
                           z3="3.66165"
                           zFract="0.50557651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68372"
                           xFract="0.50862379"
                           y3="1.72679"
                           yFract="0.23842379"
                           z3="5.4283"
                           zFract="0.7495039"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42798"
                           xFract="0.74945972"
                           y3="0.01587"
                           yFract="0.00219123"
                           z3="5.35226"
                           zFract="0.7390048"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42851"
                           xFract="0.7495329"
                           y3="1.8240"
                           yFract="0.2518459"
                           z3="3.55384"
                           zFract="0.49069081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52267"
                           xFract="0.48638707"
                           y3="3.52002"
                           yFract="0.48602117"
                           z3="0.03348"
                           zFract="0.0046227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70551"
                           xFract="0.51163241"
                           y3="5.58136"
                           yFract="0.77063742"
                           z3="1.90595"
                           zFract="0.26316102"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28995"
                           xFract="0.73040145"
                           y3="3.67902"
                           yFract="0.50797484"
                           z3="1.73139"
                           zFract="0.23905892"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40011"
                           xFract="0.74561161"
                           y3="5.40433"
                           yFract="0.74619428"
                           z3="7.16603"
                           zFract="0.98943821"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6587"
                           xFract="0.50516919"
                           y3="3.56761"
                           yFract="0.49259209"
                           z3="3.74901"
                           zFract="0.5176386"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64221"
                           xFract="0.50289236"
                           y3="5.35738"
                           yFract="0.73971174"
                           z3="5.49682"
                           zFract="0.75896469"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57152"
                           xFract="0.76927878"
                           y3="3.58098"
                           yFract="0.49443813"
                           z3="5.53197"
                           zFract="0.76381797"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50099"
                           xFract="0.75954046"
                           y3="5.51357"
                           yFract="0.76127742"
                           z3="3.5969"
                           zFract="0.49663626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;s9;s2s8;s3s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s1s17s18;s1s9s17s18s19;s7;s4s8;s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s21;s9s10s18s20s24s25s26;s14;s8s11s15s16s18s22s24s27;s7s15s16s21s28s29;s6s13s14s22s24s28s29s30;s10s13s14s21s26s27s29s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.543">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21824"
                           xFract="0.99664703"
                           y3="0.01592"
                           yFract="0.00219813"
                           z3="0.00408"
                           zFract="0.00056334"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.16424"
                           xFract="0.02267718"
                           y3="1.92163"
                           yFract="0.26532601"
                           z3="1.86956"
                           zFract="0.25813653"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68738"
                           xFract="0.23298231"
                           y3="7.1708"
                           yFract="0.99009682"
                           z3="1.7500"
                           zFract="0.24162847"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69148"
                           xFract="0.23354841"
                           y3="1.78349"
                           yFract="0.24625255"
                           z3="7.11451"
                           zFract="0.98232467"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03337"
                           xFract="0.00460751"
                           y3="7.2113"
                           yFract="0.9956888"
                           z3="3.53705"
                           zFract="0.48837256"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15016"
                           xFract="0.98724699"
                           y3="1.78161"
                           yFract="0.24599297"
                           z3="5.2807"
                           zFract="0.72912427"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87153"
                           xFract="0.25840853"
                           y3="7.13494"
                           yFract="0.98514551"
                           z3="5.46051"
                           zFract="0.75395125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8939"
                           xFract="0.26149723"
                           y3="1.93934"
                           yFract="0.26777129"
                           z3="3.6658"
                           zFract="0.50614951"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23965"
                           xFract="0.99960318"
                           y3="3.5802"
                           yFract="0.49433043"
                           z3="0.04924"
                           zFract="0.00679873"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22057"
                           xFract="0.99696874"
                           y3="5.36817"
                           yFract="0.74120155"
                           z3="1.78083"
                           zFract="0.24588527"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85307"
                           xFract="0.2558597"
                           y3="3.72161"
                           yFract="0.51385539"
                           z3="1.87331"
                           zFract="0.2586543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89441"
                           xFract="0.26156765"
                           y3="5.47768"
                           yFract="0.75632197"
                           z3="0.0441"
                           zFract="0.00608904"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20322"
                           xFract="0.99457316"
                           y3="3.55204"
                           yFract="0.49044228"
                           z3="3.62294"
                           zFract="0.50023169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17515"
                           xFract="0.99069744"
                           y3="5.48679"
                           yFract="0.75757982"
                           z3="5.32334"
                           zFract="0.73501172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72749"
                           xFract="0.23852044"
                           y3="3.61562"
                           yFract="0.49922099"
                           z3="5.3696"
                           zFract="0.74139899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65422"
                           xFract="0.2284038"
                           y3="5.33906"
                           yFract="0.73718223"
                           z3="3.70721"
                           zFract="0.51186713"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68366"
                           xFract="0.5086155"
                           y3="0.08882"
                           yFract="0.01226368"
                           z3="0.08855"
                           zFract="0.0122264"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60734"
                           xFract="0.49807774"
                           y3="1.76283"
                           yFract="0.24339995"
                           z3="1.84065"
                           zFract="0.25414483"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47139"
                           xFract="0.75545349"
                           y3="0.11544"
                           yFract="0.01593919"
                           z3="1.75576"
                           zFract="0.24242377"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35277"
                           xFract="0.73907522"
                           y3="1.82889"
                           yFract="0.25252108"
                           z3="0.02692"
                           zFract="0.00371694"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.7350"
                           xFract="0.51570419"
                           y3="7.21634"
                           yFract="0.99638469"
                           z3="3.66468"
                           zFract="0.50599487"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69667"
                           xFract="0.51041184"
                           y3="1.72586"
                           yFract="0.23829538"
                           z3="5.43647"
                           zFract="0.75063196"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42973"
                           xFract="0.74970135"
                           y3="0.01849"
                           yFract="0.00255298"
                           z3="5.34839"
                           zFract="0.73847046"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42577"
                           xFract="0.74915458"
                           y3="1.81647"
                           yFract="0.25080621"
                           z3="3.54916"
                           zFract="0.49004463"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52133"
                           xFract="0.48620205"
                           y3="3.51434"
                           yFract="0.48523691"
                           z3="0.03065"
                           zFract="0.00423195"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.7114"
                           xFract="0.51244566"
                           y3="5.57955"
                           yFract="0.77038751"
                           z3="1.90745"
                           zFract="0.26336813"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28175"
                           xFract="0.72926924"
                           y3="3.68381"
                           yFract="0.50863622"
                           z3="1.72103"
                           zFract="0.23762848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40243"
                           xFract="0.74593194"
                           y3="5.40997"
                           yFract="0.74697302"
                           z3="7.16888"
                           zFract="0.98983172"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6488"
                           xFract="0.50380227"
                           y3="3.57026"
                           yFract="0.49295798"
                           z3="3.76456"
                           zFract="0.51978564"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64047"
                           xFract="0.50265211"
                           y3="5.35429"
                           yFract="0.73928509"
                           z3="5.50357"
                           zFract="0.75989669"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57588"
                           xFract="0.76988078"
                           y3="3.57624"
                           yFract="0.49378366"
                           z3="5.54363"
                           zFract="0.76542791"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50296"
                           xFract="0.75981246"
                           y3="5.51858"
                           yFract="0.76196917"
                           z3="3.59221"
                           zFract="0.49598869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;s9;s2s8;s3s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s1s17s18;s1s9s17s18s19;s7;s4s8;s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s21;s9s10s18s20s24s25s26;s14;s8s11s15s16s18s22s24s27;s7s15s16s21s28s29;s6s13s14s22s24s28s29s30;s10s13s14s21s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.544">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21613"
                           xFract="0.99635569"
                           y3="0.0220"
                           yFract="0.00303762"
                           z3="7.24224"
                           zFract="0.99996079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.17303"
                           xFract="0.02389084"
                           y3="1.9160"
                           yFract="0.26454866"
                           z3="1.86783"
                           zFract="0.25789766"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68513"
                           xFract="0.23267165"
                           y3="7.16634"
                           yFract="0.98948102"
                           z3="1.74578"
                           zFract="0.2410458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68288"
                           xFract="0.23236098"
                           y3="1.78422"
                           yFract="0.24635334"
                           z3="7.11532"
                           zFract="0.98243651"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03549"
                           xFract="0.00490023"
                           y3="7.2108"
                           yFract="0.99561976"
                           z3="3.5275"
                           zFract="0.48705396"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14715"
                           xFract="0.98683139"
                           y3="1.78199"
                           yFract="0.24604544"
                           z3="5.2785"
                           zFract="0.72882051"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86695"
                           xFract="0.25777616"
                           y3="7.14102"
                           yFract="0.985985"
                           z3="5.46617"
                           zFract="0.75473274"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89128"
                           xFract="0.26113548"
                           y3="1.93193"
                           yFract="0.26674817"
                           z3="3.66539"
                           zFract="0.5060929"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00917"
                           xFract="0.00126613"
                           y3="3.58144"
                           yFract="0.49450164"
                           z3="0.0486"
                           zFract="0.00671037"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21603"
                           xFract="0.99634188"
                           y3="5.3670"
                           yFract="0.74104"
                           z3="1.77356"
                           zFract="0.24488148"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84893"
                           xFract="0.25528807"
                           y3="3.72383"
                           yFract="0.51416191"
                           z3="1.87057"
                           zFract="0.25827598"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89314"
                           xFract="0.2613923"
                           y3="5.47472"
                           yFract="0.75591327"
                           z3="0.04854"
                           zFract="0.00670208"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20655"
                           xFract="0.99503295"
                           y3="3.5489"
                           yFract="0.49000873"
                           z3="3.61836"
                           zFract="0.49959931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17257"
                           xFract="0.99034121"
                           y3="5.48379"
                           yFract="0.7571656"
                           z3="5.31694"
                           zFract="0.73412805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73639"
                           xFract="0.23974929"
                           y3="3.60987"
                           yFract="0.49842707"
                           z3="5.36268"
                           zFract="0.74044352"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64407"
                           xFract="0.22700235"
                           y3="5.33436"
                           yFract="0.73653329"
                           z3="3.71393"
                           zFract="0.51279499"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68676"
                           xFract="0.50904353"
                           y3="0.09293"
                           yFract="0.01283116"
                           z3="0.09255"
                           zFract="0.01277869"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6076"
                           xFract="0.49811364"
                           y3="1.77028"
                           yFract="0.2444286"
                           z3="1.84467"
                           zFract="0.25469988"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47589"
                           xFract="0.75607482"
                           y3="0.11935"
                           yFract="0.01647906"
                           z3="1.75759"
                           zFract="0.24267645"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35283"
                           xFract="0.7390835"
                           y3="1.83328"
                           yFract="0.25312722"
                           z3="0.02788"
                           zFract="0.00384949"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73376"
                           xFract="0.51553298"
                           y3="7.22079"
                           yFract="0.99699911"
                           z3="3.66751"
                           zFract="0.50638562"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70927"
                           xFract="0.51215156"
                           y3="1.72553"
                           yFract="0.23824981"
                           z3="5.4449"
                           zFract="0.75179592"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43183"
                           xFract="0.7499913"
                           y3="0.02092"
                           yFract="0.0028885"
                           z3="5.34544"
                           zFract="0.73806314"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42299"
                           xFract="0.74877073"
                           y3="1.80902"
                           yFract="0.24977756"
                           z3="3.54433"
                           zFract="0.48937774"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51991"
                           xFract="0.48600598"
                           y3="3.50907"
                           yFract="0.48450927"
                           z3="0.02722"
                           zFract="0.00375836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71661"
                           xFract="0.51316502"
                           y3="5.5769"
                           yFract="0.77002161"
                           z3="1.90849"
                           zFract="0.26351173"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.27406"
                           xFract="0.72820746"
                           y3="3.68837"
                           yFract="0.50926583"
                           z3="1.71125"
                           zFract="0.23627813"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40506"
                           xFract="0.74629508"
                           y3="5.41616"
                           yFract="0.74782769"
                           z3="7.17238"
                           zFract="0.99031498"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63929"
                           xFract="0.50248919"
                           y3="3.5739"
                           yFract="0.49346057"
                           z3="3.77975"
                           zFract="0.52188298"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63867"
                           xFract="0.50240358"
                           y3="5.35134"
                           yFract="0.73887777"
                           z3="5.50993"
                           zFract="0.76077483"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57906"
                           xFract="0.77031985"
                           y3="3.57176"
                           yFract="0.49316509"
                           z3="5.5547"
                           zFract="0.76695638"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50443"
                           xFract="0.76001543"
                           y3="5.52258"
                           yFract="0.76252146"
                           z3="3.58736"
                           zFract="0.49531904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s5;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s7;s4s8;s1s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s21;s10s18s20s24s25s26;s14;s8s11s15s16s18s22s24s27;s7s15s16s21s28s29;s6s13s14s22s24s28s29s30;s10s13s14s21s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.545">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21367"
                           xFract="0.99601603"
                           y3="0.02803"
                           yFract="0.0038702"
                           z3="7.23721"
                           zFract="0.99926628"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18108"
                           xFract="0.02500233"
                           y3="1.90953"
                           yFract="0.26365532"
                           z3="1.86558"
                           zFract="0.257587"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68399"
                           xFract="0.23251425"
                           y3="7.16238"
                           yFract="0.98893424"
                           z3="1.74216"
                           zFract="0.24054598"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67485"
                           xFract="0.23125225"
                           y3="1.78494"
                           yFract="0.24645276"
                           z3="7.11648"
                           zFract="0.98259667"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03776"
                           xFract="0.00521365"
                           y3="7.21109"
                           yFract="0.9956598"
                           z3="3.51808"
                           zFract="0.48575331"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14502"
                           xFract="0.98653729"
                           y3="1.78175"
                           yFract="0.2460123"
                           z3="5.27724"
                           zFract="0.72864653"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86204"
                           xFract="0.25709822"
                           y3="7.14787"
                           yFract="0.9869308"
                           z3="5.47155"
                           zFract="0.75547558"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88837"
                           xFract="0.26073369"
                           y3="1.92269"
                           yFract="0.26547237"
                           z3="3.66477"
                           zFract="0.5060073"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02178"
                           xFract="0.00300724"
                           y3="3.58315"
                           yFract="0.49473775"
                           z3="0.04774"
                           zFract="0.00659162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21108"
                           xFract="0.99565842"
                           y3="5.36596"
                           yFract="0.74089641"
                           z3="1.76599"
                           zFract="0.24383626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8452"
                           xFract="0.25477306"
                           y3="3.72581"
                           yFract="0.5144353"
                           z3="1.86749"
                           zFract="0.25785072"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89145"
                           xFract="0.26115896"
                           y3="5.47105"
                           yFract="0.75540654"
                           z3="0.05271"
                           zFract="0.00727785"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20935"
                           xFract="0.99541955"
                           y3="3.54647"
                           yFract="0.48967321"
                           z3="3.6133"
                           zFract="0.49890066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17012"
                           xFract="0.99000293"
                           y3="5.48049"
                           yFract="0.75670995"
                           z3="5.31202"
                           zFract="0.73344873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74561"
                           xFract="0.24102233"
                           y3="3.60407"
                           yFract="0.49762624"
                           z3="5.35707"
                           zFract="0.73966893"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63537"
                           xFract="0.22580112"
                           y3="5.33047"
                           yFract="0.73599618"
                           z3="3.71981"
                           zFract="0.51360686"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68916"
                           xFract="0.50937491"
                           y3="0.09624"
                           yFract="0.01328819"
                           z3="0.09585"
                           zFract="0.01323434"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60709"
                           xFract="0.49804322"
                           y3="1.77828"
                           yFract="0.24553319"
                           z3="1.84899"
                           zFract="0.25529636"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4810"
                           xFract="0.75678037"
                           y3="0.12263"
                           yFract="0.01693194"
                           z3="1.75983"
                           zFract="0.24298573"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35413"
                           xFract="0.739263"
                           y3="1.83784"
                           yFract="0.25375684"
                           z3="0.02882"
                           zFract="0.00397928"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73101"
                           xFract="0.51515328"
                           y3="7.2255"
                           yFract="0.99764944"
                           z3="3.67013"
                           zFract="0.50674737"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7214"
                           xFract="0.5138264"
                           y3="1.7258"
                           yFract="0.23828709"
                           z3="5.45352"
                           zFract="0.75298611"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43432"
                           xFract="0.7503351"
                           y3="0.02308"
                           yFract="0.00318673"
                           z3="5.34345"
                           zFract="0.73778837"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4202"
                           xFract="0.74838551"
                           y3="1.80177"
                           yFract="0.24877653"
                           z3="3.53937"
                           zFract="0.48869289"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51836"
                           xFract="0.48579197"
                           y3="3.50424"
                           yFract="0.48384237"
                           z3="0.02316"
                           zFract="0.00319778"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72108"
                           xFract="0.51378221"
                           y3="5.57346"
                           yFract="0.76954664"
                           z3="1.90905"
                           zFract="0.26358905"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26694"
                           xFract="0.72722438"
                           y3="3.69265"
                           yFract="0.50985678"
                           z3="1.70216"
                           zFract="0.23502304"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40799"
                           xFract="0.74669963"
                           y3="5.42291"
                           yFract="0.74875969"
                           z3="7.17649"
                           zFract="0.99088246"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63028"
                           xFract="0.50124515"
                           y3="3.57848"
                           yFract="0.49409294"
                           z3="3.79448"
                           zFract="0.5239168"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63681"
                           xFract="0.50214677"
                           y3="5.34861"
                           yFract="0.73850083"
                           z3="5.5159"
                           zFract="0.76159913"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.58104"
                           xFract="0.77059324"
                           y3="3.5676"
                           yFract="0.4925907"
                           z3="5.56511"
                           zFract="0.76839373"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50537"
                           xFract="0.76014522"
                           y3="5.52553"
                           yFract="0.76292878"
                           z3="3.58235"
                           zFract="0.49462729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s5;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s7;s4s8;s1s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s21;s10s18s20s24s25s26;s14;s8s11s15s16s18s22s24s27;s7s15s16s21s28s29;s6s13s14s22s28s29s30;s10s13s14s21s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.546">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21085"
                           xFract="0.99562666"
                           y3="0.03399"
                           yFract="0.00469312"
                           z3="7.23153"
                           zFract="0.99848202"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18832"
                           xFract="0.02600198"
                           y3="1.90225"
                           yFract="0.26265015"
                           z3="1.86282"
                           zFract="0.25720591"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68403"
                           xFract="0.23251977"
                           y3="7.15893"
                           yFract="0.98845789"
                           z3="1.73912"
                           zFract="0.24012623"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66748"
                           xFract="0.23023465"
                           y3="1.78562"
                           yFract="0.24654665"
                           z3="7.11798"
                           zFract="0.98280378"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0402"
                           xFract="0.00555055"
                           y3="7.21217"
                           yFract="0.99580892"
                           z3="3.50884"
                           zFract="0.48447751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1438"
                           xFract="0.98636884"
                           y3="1.78088"
                           yFract="0.24589218"
                           z3="5.27689"
                           zFract="0.72859821"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85685"
                           xFract="0.25638162"
                           y3="7.15544"
                           yFract="0.98797601"
                           z3="5.47663"
                           zFract="0.75617699"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8852"
                           xFract="0.260296"
                           y3="1.9116"
                           yFract="0.26394113"
                           z3="3.66395"
                           zFract="0.50589408"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03492"
                           xFract="0.00482152"
                           y3="3.58534"
                           yFract="0.49504013"
                           z3="0.04662"
                           zFract="0.00643698"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2057"
                           xFract="0.99491558"
                           y3="5.36504"
                           yFract="0.74076938"
                           z3="1.75812"
                           zFract="0.24274963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84194"
                           xFract="0.25432294"
                           y3="3.72755"
                           yFract="0.51467555"
                           z3="1.8641"
                           zFract="0.25738265"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88937"
                           xFract="0.26087176"
                           y3="5.46669"
                           yFract="0.75480454"
                           z3="0.05654"
                           zFract="0.00780667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21153"
                           xFract="0.99572055"
                           y3="3.54472"
                           yFract="0.48943158"
                           z3="3.60777"
                           zFract="0.49813711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16776"
                           xFract="0.98967708"
                           y3="5.47691"
                           yFract="0.75621565"
                           z3="5.3087"
                           zFract="0.73299032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75504"
                           xFract="0.24232436"
                           y3="3.59821"
                           yFract="0.49681713"
                           z3="5.35285"
                           zFract="0.73908626"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62821"
                           xFract="0.22481251"
                           y3="5.32745"
                           yFract="0.7355792"
                           z3="3.72474"
                           zFract="0.51428756"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6908"
                           xFract="0.50960135"
                           y3="0.09873"
                           yFract="0.01363199"
                           z3="0.09848"
                           zFract="0.01359747"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60578"
                           xFract="0.49786235"
                           y3="1.78681"
                           yFract="0.24671095"
                           z3="1.8536"
                           zFract="0.25593288"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48667"
                           xFract="0.75756325"
                           y3="0.12527"
                           yFract="0.01729646"
                           z3="1.76245"
                           zFract="0.24334748"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35677"
                           xFract="0.73962751"
                           y3="1.84254"
                           yFract="0.25440578"
                           z3="0.02983"
                           zFract="0.00411873"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72669"
                           xFract="0.5145568"
                           y3="7.23039"
                           yFract="0.99832462"
                           z3="3.67253"
                           zFract="0.50707875"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73297"
                           xFract="0.5154239"
                           y3="1.72668"
                           yFract="0.2384086"
                           z3="5.46228"
                           zFract="0.75419564"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4372"
                           xFract="0.75073276"
                           y3="0.0249"
                           yFract="0.00343803"
                           z3="5.34242"
                           zFract="0.73764616"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41743"
                           xFract="0.74800304"
                           y3="1.79485"
                           yFract="0.24782106"
                           z3="3.5343"
                           zFract="0.48799286"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51663"
                           xFract="0.4855531"
                           y3="3.49988"
                           yFract="0.48324037"
                           z3="0.01847"
                           zFract="0.00255022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72474"
                           xFract="0.51428756"
                           y3="5.5693"
                           yFract="0.76897225"
                           z3="1.90917"
                           zFract="0.26360562"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26047"
                           xFract="0.72633104"
                           y3="3.6966"
                           yFract="0.51040217"
                           z3="1.69382"
                           zFract="0.23387151"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41124"
                           xFract="0.74714837"
                           y3="5.43024"
                           yFract="0.74977176"
                           z3="7.18117"
                           zFract="0.99152864"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62186"
                           xFract="0.50008257"
                           y3="3.58397"
                           yFract="0.49485097"
                           z3="3.80862"
                           zFract="0.52586916"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63491"
                           xFract="0.50188443"
                           y3="5.3462"
                           yFract="0.73816808"
                           z3="5.52148"
                           zFract="0.76236958"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5818"
                           xFract="0.77069817"
                           y3="3.56385"
                           yFract="0.49207293"
                           z3="5.57481"
                           zFract="0.76973304"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50576"
                           xFract="0.76019907"
                           y3="5.52738"
                           yFract="0.76318422"
                           z3="3.57723"
                           zFract="0.49392035"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s5;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s7;s4s8;s1s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s21;s10s18s20s24s25s26;s14;s8s11s15s16s18s22s24s27;s7s15s21s28s29;s6s13s14s22s28s29s30;s10s13s14s21s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.547">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20766"
                           xFract="0.99518621"
                           y3="0.03983"
                           yFract="0.00549946"
                           z3="7.22519"
                           zFract="0.99760664"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19468"
                           xFract="0.02688013"
                           y3="1.8942"
                           yFract="0.26153866"
                           z3="1.85953"
                           zFract="0.25675165"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68531"
                           xFract="0.2326965"
                           y3="7.15598"
                           yFract="0.98805057"
                           z3="1.73668"
                           zFract="0.23978933"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66088"
                           xFract="0.22932337"
                           y3="1.78627"
                           yFract="0.24663639"
                           z3="7.11981"
                           zFract="0.98305646"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04279"
                           xFract="0.00590816"
                           y3="7.21403"
                           yFract="0.99606574"
                           z3="3.49988"
                           zFract="0.48324037"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14351"
                           xFract="0.9863288"
                           y3="1.7794"
                           yFract="0.24568783"
                           z3="5.27744"
                           zFract="0.72867415"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85138"
                           xFract="0.25562635"
                           y3="7.1637"
                           yFract="0.9891165"
                           z3="5.48139"
                           zFract="0.75683422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88181"
                           xFract="0.25982793"
                           y3="1.89863"
                           yFract="0.26215032"
                           z3="3.66296"
                           zFract="0.50575739"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04854"
                           xFract="0.00670208"
                           y3="3.58804"
                           yFract="0.49541293"
                           z3="0.04523"
                           zFract="0.00624506"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19992"
                           xFract="0.99411752"
                           y3="5.36428"
                           yFract="0.74066444"
                           z3="1.74999"
                           zFract="0.24162709"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83917"
                           xFract="0.25394048"
                           y3="3.72903"
                           yFract="0.5148799"
                           z3="1.86047"
                           zFract="0.25688144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88689"
                           xFract="0.26052934"
                           y3="5.46165"
                           yFract="0.75410865"
                           z3="0.05996"
                           zFract="0.00827888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21303"
                           xFract="0.99592766"
                           y3="3.5436"
                           yFract="0.48927694"
                           z3="3.60178"
                           zFract="0.49731005"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16546"
                           xFract="0.98935951"
                           y3="5.47303"
                           yFract="0.75567993"
                           z3="5.30702"
                           zFract="0.73275836"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7646"
                           xFract="0.24364434"
                           y3="3.59225"
                           yFract="0.49599421"
                           z3="5.35012"
                           zFract="0.73870932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62269"
                           xFract="0.22405034"
                           y3="5.32536"
                           yFract="0.73529063"
                           z3="3.72866"
                           zFract="0.51482881"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69168"
                           xFract="0.50972285"
                           y3="0.10038"
                           yFract="0.01385981"
                           z3="0.10046"
                           zFract="0.01387085"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60366"
                           xFract="0.49756963"
                           y3="1.79584"
                           yFract="0.24795776"
                           z3="1.85848"
                           zFract="0.25660667"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49285"
                           xFract="0.75841654"
                           y3="0.12725"
                           yFract="0.01756984"
                           z3="1.76539"
                           zFract="0.24375342"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3608"
                           xFract="0.74018395"
                           y3="1.84731"
                           yFract="0.25506439"
                           z3="0.03101"
                           zFract="0.00428166"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72075"
                           xFract="0.51373665"
                           y3="7.23543"
                           yFract="0.99902051"
                           z3="3.67469"
                           zFract="0.50737699"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7439"
                           xFract="0.51693305"
                           y3="1.72816"
                           yFract="0.23861295"
                           z3="5.47109"
                           zFract="0.75541206"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4405"
                           xFract="0.7511884"
                           y3="0.02633"
                           yFract="0.00363547"
                           z3="5.34235"
                           zFract="0.73763649"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41472"
                           xFract="0.74762887"
                           y3="1.78837"
                           yFract="0.24692635"
                           z3="3.52916"
                           zFract="0.48728316"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51469"
                           xFract="0.48528524"
                           y3="3.49603"
                           yFract="0.48270879"
                           z3="0.01317"
                           zFract="0.00181843"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72751"
                           xFract="0.51467002"
                           y3="5.56445"
                           yFract="0.7683026"
                           z3="1.90882"
                           zFract="0.26355729"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25471"
                           xFract="0.72553574"
                           y3="3.7002"
                           yFract="0.51089924"
                           z3="1.68629"
                           zFract="0.23283181"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41479"
                           xFract="0.74763853"
                           y3="5.43815"
                           yFract="0.75086393"
                           z3="7.18636"
                           zFract="0.99224524"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61413"
                           xFract="0.49901526"
                           y3="3.59031"
                           yFract="0.49572635"
                           z3="3.82208"
                           zFract="0.52772763"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63298"
                           xFract="0.50161794"
                           y3="5.34418"
                           yFract="0.73788917"
                           z3="5.5267"
                           zFract="0.76309033"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.58133"
                           xFract="0.77063328"
                           y3="3.56058"
                           yFract="0.49162143"
                           z3="5.58372"
                           zFract="0.77096327"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50557"
                           xFract="0.76017283"
                           y3="5.52811"
                           yFract="0.76328501"
                           z3="3.5720"
                           zFract="0.49319823"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s5;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s7;s4s8;s1s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s21;s10s18s20s24s25s26;s14;s8s11s15s16s18s22s24;s7s15s21s28s29;s6s13s14s22s28s29s30;s10s13s14s21s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.548">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20409"
                           xFract="0.99469329"
                           y3="0.0455"
                           yFract="0.00628234"
                           z3="7.21819"
                           zFract="0.99664012"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.20011"
                           xFract="0.02762987"
                           y3="1.88542"
                           yFract="0.26032637"
                           z3="1.85571"
                           zFract="0.25622421"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.6879"
                           xFract="0.23305411"
                           y3="7.15349"
                           yFract="0.98770677"
                           z3="1.73481"
                           zFract="0.23953114"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65517"
                           xFract="0.22853497"
                           y3="1.78685"
                           yFract="0.24671648"
                           z3="7.12196"
                           zFract="0.98335332"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04554"
                           xFract="0.00628786"
                           y3="7.21665"
                           yFract="0.99642749"
                           z3="3.49127"
                           zFract="0.48205156"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14416"
                           xFract="0.98641855"
                           y3="1.77734"
                           yFract="0.2454034"
                           z3="5.27884"
                           zFract="0.72886745"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84565"
                           xFract="0.25483519"
                           y3="7.1726"
                           yFract="0.99034535"
                           z3="5.48582"
                           zFract="0.75744588"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87824"
                           xFract="0.25933501"
                           y3="1.88381"
                           yFract="0.26010407"
                           z3="3.66181"
                           zFract="0.5055986"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06257"
                           xFract="0.00863925"
                           y3="3.59128"
                           yFract="0.49586028"
                           z3="0.04354"
                           zFract="0.00601172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19376"
                           xFract="0.99326699"
                           y3="5.3637"
                           yFract="0.74058436"
                           z3="1.74164"
                           zFract="0.24047418"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83696"
                           xFract="0.25363533"
                           y3="3.73023"
                           yFract="0.51504558"
                           z3="1.85665"
                           zFract="0.256354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88404"
                           xFract="0.26013583"
                           y3="5.45597"
                           yFract="0.75332439"
                           z3="0.06291"
                           zFract="0.0086862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2138"
                           xFract="0.99603398"
                           y3="3.5431"
                           yFract="0.48920791"
                           z3="3.59535"
                           zFract="0.49642224"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1632"
                           xFract="0.98904746"
                           y3="5.46888"
                           yFract="0.75510692"
                           z3="5.30705"
                           zFract="0.7327625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77418"
                           xFract="0.24496709"
                           y3="3.58615"
                           yFract="0.49515197"
                           z3="5.34893"
                           zFract="0.73854502"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61889"
                           xFract="0.22352567"
                           y3="5.32427"
                           yFract="0.73514013"
                           z3="3.7315"
                           zFract="0.51522094"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69179"
                           xFract="0.50973804"
                           y3="0.10119"
                           yFract="0.01397165"
                           z3="0.10182"
                           zFract="0.01405863"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60069"
                           xFract="0.49715955"
                           y3="1.80537"
                           yFract="0.2492736"
                           z3="1.86358"
                           zFract="0.25731085"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49947"
                           xFract="0.75933059"
                           y3="0.12855"
                           yFract="0.01774934"
                           z3="1.76861"
                           zFract="0.24419802"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36626"
                           xFract="0.74093783"
                           y3="1.85212"
                           yFract="0.25572853"
                           z3="0.03244"
                           zFract="0.0044791"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71317"
                           xFract="0.51269005"
                           y3="7.24055"
                           yFract="0.99972744"
                           z3="3.6766"
                           zFract="0.50764071"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75411"
                           xFract="0.51834278"
                           y3="1.73024"
                           yFract="0.23890014"
                           z3="5.47989"
                           zFract="0.75662711"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44419"
                           xFract="0.75169789"
                           y3="0.02729"
                           yFract="0.00376802"
                           z3="5.34322"
                           zFract="0.73775662"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4121"
                           xFract="0.74726711"
                           y3="1.78242"
                           yFract="0.24610481"
                           z3="3.5240"
                           zFract="0.4865707"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51252"
                           xFract="0.48498562"
                           y3="3.4927"
                           yFract="0.48224901"
                           z3="0.00725"
                           zFract="0.00100103"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72933"
                           xFract="0.51492132"
                           y3="5.55898"
                           yFract="0.76754734"
                           z3="1.90803"
                           zFract="0.26344821"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24972"
                           xFract="0.72484675"
                           y3="3.70338"
                           yFract="0.51133831"
                           z3="1.67964"
                           zFract="0.23191363"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41863"
                           xFract="0.74816873"
                           y3="5.44666"
                           yFract="0.75203893"
                           z3="7.19201"
                           zFract="0.99302536"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60717"
                           xFract="0.49805427"
                           y3="3.59745"
                           yFract="0.4967122"
                           z3="3.83472"
                           zFract="0.52947287"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63104"
                           xFract="0.50135008"
                           y3="5.34266"
                           yFract="0.7376793"
                           z3="5.53157"
                           zFract="0.76376274"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57965"
                           xFract="0.77040131"
                           y3="3.55786"
                           yFract="0.49124587"
                           z3="5.59181"
                           zFract="0.77208029"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50481"
                           xFract="0.7600679"
                           y3="5.52772"
                           yFract="0.76323116"
                           z3="3.5667"
                           zFract="0.49246644"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s5;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s7;s4s8;s1s6s22;s6s13s18s19s22s23;s11s12s18s20;s3s11s12s21;s10s18s20s24s25s26;s14;s8s11s15s16s18s22s24;s7s15s21s28s29;s6s13s14s22s28s29s30;s10s13s14s21s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.549">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20017"
                           xFract="0.99415204"
                           y3="0.05095"
                           yFract="0.00703484"
                           z3="7.21056"
                           zFract="0.99558662"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.20453"
                           xFract="0.02824015"
                           y3="1.87597"
                           yFract="0.25902158"
                           z3="1.85136"
                           zFract="0.25562359"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69186"
                           xFract="0.23360088"
                           y3="7.15146"
                           yFract="0.98742648"
                           z3="1.73349"
                           zFract="0.23934888"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65044"
                           xFract="0.22788188"
                           y3="1.78736"
                           yFract="0.24678689"
                           z3="7.12443"
                           zFract="0.98369436"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04843"
                           xFract="0.0066869"
                           y3="7.21998"
                           yFract="0.99688727"
                           z3="3.48311"
                           zFract="0.48092488"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14577"
                           xFract="0.98664085"
                           y3="1.77474"
                           yFract="0.24504441"
                           z3="5.28106"
                           zFract="0.72917397"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83967"
                           xFract="0.25400951"
                           y3="7.18209"
                           yFract="0.99165567"
                           z3="5.4899"
                           zFract="0.75800922"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87454"
                           xFract="0.25882413"
                           y3="1.86718"
                           yFract="0.25780791"
                           z3="3.66053"
                           zFract="0.50542187"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07695"
                           xFract="0.01062475"
                           y3="3.59507"
                           yFract="0.49638358"
                           z3="0.0415"
                           zFract="0.00573005"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18725"
                           xFract="0.99236813"
                           y3="5.36333"
                           yFract="0.74053327"
                           z3="1.73311"
                           zFract="0.23929641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83532"
                           xFract="0.25340889"
                           y3="3.73112"
                           yFract="0.51516847"
                           z3="1.85271"
                           zFract="0.25580999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88081"
                           xFract="0.25968985"
                           y3="5.44968"
                           yFract="0.75245591"
                           z3="0.06532"
                           zFract="0.00901896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21379"
                           xFract="0.9960326"
                           y3="3.54315"
                           yFract="0.48921481"
                           z3="3.58848"
                           zFract="0.49547368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16095"
                           xFract="0.9887368"
                           y3="5.46443"
                           yFract="0.75449249"
                           z3="5.30882"
                           zFract="0.73300689"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78364"
                           xFract="0.24627326"
                           y3="3.57987"
                           yFract="0.49428487"
                           z3="5.34933"
                           zFract="0.73860024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61685"
                           xFract="0.223244"
                           y3="5.32423"
                           yFract="0.7351346"
                           z3="3.73322"
                           zFract="0.51545842"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69111"
                           xFract="0.50964415"
                           y3="0.10116"
                           yFract="0.01396751"
                           z3="0.1026"
                           zFract="0.01416633"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59688"
                           xFract="0.49663349"
                           y3="1.81535"
                           yFract="0.25065157"
                           z3="1.86887"
                           zFract="0.25804126"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50644"
                           xFract="0.76029296"
                           y3="0.12915"
                           yFract="0.01783218"
                           z3="1.77205"
                           zFract="0.24467299"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37323"
                           xFract="0.7419002"
                           y3="1.85688"
                           yFract="0.25638576"
                           z3="0.03422"
                           zFract="0.00472487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70396"
                           xFract="0.5114184"
                           y3="0.00317"
                           yFract="0.00043769"
                           z3="3.67828"
                           zFract="0.50787267"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76353"
                           xFract="0.51964343"
                           y3="1.73292"
                           yFract="0.23927018"
                           z3="5.4886"
                           zFract="0.75782973"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44827"
                           xFract="0.75226123"
                           y3="0.02774"
                           yFract="0.00383016"
                           z3="5.3450"
                           zFract="0.73800239"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40961"
                           xFract="0.74692331"
                           y3="1.77713"
                           yFract="0.2453744"
                           z3="3.51887"
                           zFract="0.48586239"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5101"
                           xFract="0.48465148"
                           y3="3.48992"
                           yFract="0.48186516"
                           z3="0.00075"
                           zFract="0.00010356"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.73012"
                           xFract="0.5150304"
                           y3="5.55294"
                           yFract="0.76671337"
                           z3="1.90679"
                           zFract="0.263277"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24557"
                           xFract="0.72427375"
                           y3="3.70611"
                           yFract="0.51171525"
                           z3="1.6739"
                           zFract="0.23112108"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42273"
                           xFract="0.74873483"
                           y3="5.45575"
                           yFract="0.75329402"
                           z3="7.19805"
                           zFract="0.99385932"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60108"
                           xFract="0.4972134"
                           y3="3.60532"
                           yFract="0.49779883"
                           z3="3.84642"
                           zFract="0.53108833"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6291"
                           xFract="0.50108222"
                           y3="5.34175"
                           yFract="0.73755365"
                           z3="5.53612"
                           zFract="0.76439098"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57677"
                           xFract="0.77000366"
                           y3="3.55576"
                           yFract="0.49095592"
                           z3="5.59901"
                           zFract="0.77307441"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50345"
                           xFract="0.75988012"
                           y3="5.52621"
                           yFract="0.76302267"
                           z3="3.56139"
                           zFract="0.49173327"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s21;s1s6s21s22;s6s13s18s19s21s22s23;s11s12s18s20;s3s11s12;s10s18s20s24s25s26;s14;s8s11s15s16s18s22s24;s7s15s28s29;s6s13s14s22s28s29s30;s10s13s14s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.550">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19592"
                           xFract="0.99356523"
                           y3="0.05615"
                           yFract="0.00775282"
                           z3="7.20234"
                           zFract="0.99445166"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.20788"
                           xFract="0.0287027"
                           y3="1.86591"
                           yFract="0.25763256"
                           z3="1.84647"
                           zFract="0.25494841"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69722"
                           xFract="0.23434096"
                           y3="7.14985"
                           yFract="0.98720418"
                           z3="1.73271"
                           zFract="0.23924118"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64682"
                           xFract="0.22738206"
                           y3="1.78778"
                           yFract="0.24684488"
                           z3="7.12724"
                           zFract="0.98408234"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05144"
                           xFract="0.0071025"
                           y3="7.22396"
                           yFract="0.99743681"
                           z3="3.47549"
                           zFract="0.47987276"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14832"
                           xFract="0.98699293"
                           y3="1.77167"
                           yFract="0.24462052"
                           z3="5.28406"
                           zFract="0.72958819"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83348"
                           xFract="0.25315484"
                           y3="7.19212"
                           yFract="0.99304055"
                           z3="5.49363"
                           zFract="0.75852424"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87072"
                           xFract="0.25829669"
                           y3="1.84879"
                           yFract="0.25526874"
                           z3="3.65916"
                           zFract="0.50523271"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09158"
                           xFract="0.01264476"
                           y3="3.59942"
                           yFract="0.4969842"
                           z3="0.03909"
                           zFract="0.00539729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18044"
                           xFract="0.99142785"
                           y3="5.36321"
                           yFract="0.7405167"
                           z3="1.72445"
                           zFract="0.2381007"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83428"
                           xFract="0.2532653"
                           y3="3.73166"
                           yFract="0.51524303"
                           z3="1.84874"
                           zFract="0.25526184"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87722"
                           xFract="0.25919417"
                           y3="5.44285"
                           yFract="0.75151287"
                           z3="0.06713"
                           zFract="0.00926887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21299"
                           xFract="0.99592214"
                           y3="3.54372"
                           yFract="0.48929351"
                           z3="3.58121"
                           zFract="0.49446988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15872"
                           xFract="0.9884289"
                           y3="5.45969"
                           yFract="0.75383803"
                           z3="5.31234"
                           zFract="0.73349291"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79286"
                           xFract="0.2475463"
                           y3="3.5734"
                           yFract="0.49339153"
                           z3="5.35133"
                           zFract="0.73887639"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61663"
                           xFract="0.22321362"
                           y3="5.32526"
                           yFract="0.73527682"
                           z3="3.73379"
                           zFract="0.51553712"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68966"
                           xFract="0.50944395"
                           y3="0.1003"
                           yFract="0.01384876"
                           z3="0.10284"
                           zFract="0.01419947"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59222"
                           xFract="0.49599007"
                           y3="1.82576"
                           yFract="0.25208891"
                           z3="1.8743"
                           zFract="0.258791"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51367"
                           xFract="0.76129123"
                           y3="0.12903"
                           yFract="0.01781561"
                           z3="1.77563"
                           zFract="0.24516729"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3817"
                           xFract="0.74306968"
                           y3="1.86155"
                           yFract="0.25703056"
                           z3="0.03645"
                           zFract="0.00503278"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6931"
                           xFract="0.50991892"
                           y3="0.00826"
                           yFract="0.00114049"
                           z3="3.6797"
                           zFract="0.50806873"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77209"
                           xFract="0.52082534"
                           y3="1.73616"
                           yFract="0.23971753"
                           z3="5.49715"
                           zFract="0.75901026"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45268"
                           xFract="0.75287013"
                           y3="0.0276"
                           yFract="0.00381083"
                           z3="5.34763"
                           zFract="0.73836552"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40728"
                           xFract="0.7466016"
                           y3="1.77256"
                           yFract="0.24474341"
                           z3="3.51384"
                           zFract="0.48516788"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50742"
                           xFract="0.48428145"
                           y3="3.48771"
                           yFract="0.48156002"
                           z3="7.23623"
                           zFract="0.99913097"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72982"
                           xFract="0.51498897"
                           y3="5.54639"
                           yFract="0.76580899"
                           z3="1.90511"
                           zFract="0.26304504"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24233"
                           xFract="0.72382639"
                           y3="3.70833"
                           yFract="0.51202178"
                           z3="1.66912"
                           zFract="0.23046109"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42706"
                           xFract="0.74933269"
                           y3="5.46542"
                           yFract="0.75462919"
                           z3="7.20444"
                           zFract="0.99474161"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59594"
                           xFract="0.49650371"
                           y3="3.61385"
                           yFract="0.4989766"
                           z3="3.85702"
                           zFract="0.53255191"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62719"
                           xFract="0.5008185"
                           y3="5.34155"
                           yFract="0.73752603"
                           z3="5.54037"
                           zFract="0.76497779"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.57272"
                           xFract="0.76944446"
                           y3="3.55436"
                           yFract="0.49076261"
                           z3="5.60527"
                           zFract="0.77393875"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5015"
                           xFract="0.75961088"
                           y3="5.52358"
                           yFract="0.76265954"
                           z3="3.55612"
                           zFract="0.49100562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s21;s1s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12;s10s18s20s24s26;s14;s8s11s15s16s18s22s24;s7s15s25s28s29;s6s13s14s22s25s28s29s30;s10s13s14s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.551">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19137"
                           xFract="0.99293699"
                           y3="0.06102"
                           yFract="0.00842524"
                           z3="7.19358"
                           zFract="0.99324213"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.21011"
                           xFract="0.0290106"
                           y3="1.85533"
                           yFract="0.25617174"
                           z3="1.84105"
                           zFract="0.25420006"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70404"
                           xFract="0.23528262"
                           y3="7.14864"
                           yFract="0.98703712"
                           z3="1.73243"
                           zFract="0.23920252"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64443"
                           xFract="0.22705206"
                           y3="1.78807"
                           yFract="0.24688493"
                           z3="7.13037"
                           zFract="0.98451451"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05454"
                           xFract="0.00753052"
                           y3="7.22851"
                           yFract="0.99806504"
                           z3="3.46855"
                           zFract="0.47891453"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15181"
                           xFract="0.98747481"
                           y3="1.76821"
                           yFract="0.24414279"
                           z3="5.28777"
                           zFract="0.73010045"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82709"
                           xFract="0.25227255"
                           y3="7.2026"
                           yFract="0.99448756"
                           z3="5.49697"
                           zFract="0.7589854"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86681"
                           xFract="0.25775683"
                           y3="1.82877"
                           yFract="0.25250451"
                           z3="3.65773"
                           zFract="0.50503526"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10634"
                           xFract="0.01468273"
                           y3="3.60433"
                           yFract="0.49766214"
                           z3="0.03625"
                           zFract="0.00500516"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17338"
                           xFract="0.99045305"
                           y3="5.36338"
                           yFract="0.74054018"
                           z3="1.71575"
                           zFract="0.23689946"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83385"
                           xFract="0.25320593"
                           y3="3.73182"
                           yFract="0.51526512"
                           z3="1.8448"
                           zFract="0.25471783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87327"
                           xFract="0.25864878"
                           y3="5.43553"
                           yFract="0.75050217"
                           z3="0.06827"
                           zFract="0.00942627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21139"
                           xFract="0.99570122"
                           y3="3.54477"
                           yFract="0.48943849"
                           z3="3.57358"
                           zFract="0.49341638"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15654"
                           xFract="0.9881279"
                           y3="5.45465"
                           yFract="0.75314214"
                           z3="5.31759"
                           zFract="0.73421779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80168"
                           xFract="0.2487641"
                           y3="3.56671"
                           yFract="0.49246782"
                           z3="5.35493"
                           zFract="0.73937346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61825"
                           xFract="0.2234373"
                           y3="5.3274"
                           yFract="0.73557229"
                           z3="3.7332"
                           zFract="0.51545566"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68746"
                           xFract="0.50914018"
                           y3="0.09864"
                           yFract="0.01361956"
                           z3="0.10258"
                           zFract="0.01416357"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58675"
                           xFract="0.49523481"
                           y3="1.83655"
                           yFract="0.25357872"
                           z3="1.87978"
                           zFract="0.25954764"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52105"
                           xFract="0.76231021"
                           y3="0.12817"
                           yFract="0.01769687"
                           z3="1.77929"
                           zFract="0.24567264"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39171"
                           xFract="0.7444518"
                           y3="1.86605"
                           yFract="0.25765189"
                           z3="0.03922"
                           zFract="0.00541524"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68065"
                           xFract="0.5081999"
                           y3="0.01322"
                           yFract="0.00182533"
                           z3="3.68089"
                           zFract="0.50823304"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77973"
                           xFract="0.52188022"
                           y3="1.73993"
                           yFract="0.24023807"
                           z3="5.50544"
                           zFract="0.76015489"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45737"
                           xFract="0.7535177"
                           y3="0.02685"
                           yFract="0.00370727"
                           z3="5.35106"
                           zFract="0.73883911"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40514"
                           xFract="0.74630612"
                           y3="1.76882"
                           yFract="0.24422701"
                           z3="3.50898"
                           zFract="0.48449684"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50451"
                           xFract="0.48387965"
                           y3="3.4861"
                           yFract="0.48133772"
                           z3="7.22871"
                           zFract="0.99809265"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72836"
                           xFract="0.51478739"
                           y3="5.53939"
                           yFract="0.76484248"
                           z3="1.90299"
                           zFract="0.26275232"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24005"
                           xFract="0.72351158"
                           y3="3.70998"
                           yFract="0.5122496"
                           z3="1.66534"
                           zFract="0.22993918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43158"
                           xFract="0.74995678"
                           y3="5.47565"
                           yFract="0.75604168"
                           z3="7.21109"
                           zFract="0.9956598"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59183"
                           xFract="0.49593622"
                           y3="3.62296"
                           yFract="0.50023445"
                           z3="3.86637"
                           zFract="0.5338429"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62532"
                           xFract="0.5005603"
                           y3="5.34218"
                           yFract="0.73761302"
                           z3="5.54434"
                           zFract="0.76552594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.56753"
                           xFract="0.76872786"
                           y3="3.55372"
                           yFract="0.49067425"
                           z3="5.61054"
                           zFract="0.7746664"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49897"
                           xFract="0.75926155"
                           y3="5.51987"
                           yFract="0.76214728"
                           z3="3.55094"
                           zFract="0.4902904"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s21;s1s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12;s10s18s20s24s26;s14;s8s11s15s16s18s22s24;s7s15s25s28s29;s6s13s14s22s25s28s29s30;s10s13s14s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.552">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18659"
                           xFract="0.992277"
                           y3="0.06552"
                           yFract="0.00904657"
                           z3="7.18436"
                           zFract="0.9919691"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.21115"
                           xFract="0.0291542"
                           y3="1.84432"
                           yFract="0.25465156"
                           z3="1.83511"
                           zFract="0.2533799"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71233"
                           xFract="0.23642725"
                           y3="7.1478"
                           yFract="0.98692113"
                           z3="1.73262"
                           zFract="0.23922876"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64339"
                           xFract="0.22690846"
                           y3="1.78822"
                           yFract="0.24690564"
                           z3="7.13387"
                           zFract="0.98499777"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05771"
                           xFract="0.00796822"
                           y3="7.23353"
                           yFract="0.99875817"
                           z3="3.46239"
                           zFract="0.478064"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15619"
                           xFract="0.98807957"
                           y3="1.76447"
                           yFract="0.24362639"
                           z3="5.29215"
                           zFract="0.73070521"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82055"
                           xFract="0.25136955"
                           y3="7.21346"
                           yFract="0.99598703"
                           z3="5.49992"
                           zFract="0.75939272"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86283"
                           xFract="0.25720729"
                           y3="1.80725"
                           yFract="0.24953317"
                           z3="3.6563"
                           zFract="0.50483782"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.12109"
                           xFract="0.01671931"
                           y3="3.60979"
                           yFract="0.49841602"
                           z3="0.03293"
                           zFract="0.00454676"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16617"
                           xFract="0.98945754"
                           y3="5.36387"
                           yFract="0.74060783"
                           z3="1.70708"
                           zFract="0.23570236"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83405"
                           xFract="0.25323354"
                           y3="3.73156"
                           yFract="0.51522922"
                           z3="1.8410"
                           zFract="0.25419315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86899"
                           xFract="0.25805783"
                           y3="5.42785"
                           yFract="0.74944177"
                           z3="0.06867"
                           zFract="0.0094815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20901"
                           xFract="0.99537261"
                           y3="3.54626"
                           yFract="0.48964422"
                           z3="3.56562"
                           zFract="0.49231732"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15444"
                           xFract="0.98783794"
                           y3="5.44931"
                           yFract="0.75240482"
                           z3="5.32453"
                           zFract="0.73517602"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80995"
                           xFract="0.24990597"
                           y3="3.55979"
                           yFract="0.49151235"
                           z3="5.36006"
                           zFract="0.74008177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62169"
                           xFract="0.22391227"
                           y3="5.33066"
                           yFract="0.73602241"
                           z3="3.73148"
                           zFract="0.51521818"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68453"
                           xFract="0.50873563"
                           y3="0.0962"
                           yFract="0.01328266"
                           z3="0.10186"
                           zFract="0.01406416"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58047"
                           xFract="0.49436771"
                           y3="1.84768"
                           yFract="0.25511548"
                           z3="1.88527"
                           zFract="0.26030566"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52844"
                           xFract="0.76333057"
                           y3="0.12655"
                           yFract="0.01747319"
                           z3="1.78297"
                           zFract="0.24618075"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40323"
                           xFract="0.7460424"
                           y3="1.87033"
                           yFract="0.25824284"
                           z3="0.0426"
                           zFract="0.00588193"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66668"
                           xFract="0.50627102"
                           y3="0.01798"
                           yFract="0.00248256"
                           z3="3.68184"
                           zFract="0.50836421"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78641"
                           xFract="0.52280255"
                           y3="1.74418"
                           yFract="0.24082488"
                           z3="5.51338"
                           zFract="0.76125119"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46225"
                           xFract="0.75419149"
                           y3="0.02545"
                           yFract="0.00351397"
                           z3="5.35518"
                           zFract="0.73940797"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40322"
                           xFract="0.74604102"
                           y3="1.76597"
                           yFract="0.2438335"
                           z3="3.50439"
                           zFract="0.48386308"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50141"
                           xFract="0.48345163"
                           y3="3.48511"
                           yFract="0.48120103"
                           z3="7.22079"
                           zFract="0.99699911"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72568"
                           xFract="0.51441735"
                           y3="5.5320"
                           yFract="0.76382212"
                           z3="1.90044"
                           zFract="0.26240024"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23878"
                           xFract="0.72333623"
                           y3="3.71103"
                           yFract="0.51239457"
                           z3="1.66258"
                           zFract="0.22955809"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43622"
                           xFract="0.75059744"
                           y3="5.48639"
                           yFract="0.75752459"
                           z3="7.21794"
                           zFract="0.9966056"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58883"
                           xFract="0.495522"
                           y3="3.63256"
                           yFract="0.50155995"
                           z3="3.87431"
                           zFract="0.5349392"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62352"
                           xFract="0.50031177"
                           y3="5.34376"
                           yFract="0.73783118"
                           z3="5.54805"
                           zFract="0.76603819"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.56124"
                           xFract="0.76785938"
                           y3="3.5539"
                           yFract="0.4906991"
                           z3="5.61477"
                           zFract="0.77525045"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49587"
                           xFract="0.75883352"
                           y3="5.5151"
                           yFract="0.76148867"
                           z3="3.54594"
                           zFract="0.48960003"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s15s21;s1s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12;s10s18s20s24s26;s14;s8s11s15s16s18s22s24;s7s15s25s28s29;s6s13s14s22s25s28s29s30;s10s13s14s26s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.553">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18164"
                           xFract="0.99159354"
                           y3="0.06959"
                           yFract="0.00960853"
                           z3="7.17476"
                           zFract="0.99064359"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.21095"
                           xFract="0.02912659"
                           y3="1.83303"
                           yFract="0.25309271"
                           z3="1.82865"
                           zFract="0.25248794"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7221"
                           xFract="0.23777622"
                           y3="7.14728"
                           yFract="0.98684934"
                           z3="1.73322"
                           zFract="0.2393116"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64381"
                           xFract="0.22696646"
                           y3="1.78819"
                           yFract="0.24690149"
                           z3="7.13773"
                           zFract="0.98553073"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06089"
                           xFract="0.00840729"
                           y3="7.2389"
                           yFract="0.99949962"
                           z3="3.45715"
                           zFract="0.4773405"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16142"
                           xFract="0.98880169"
                           y3="1.76055"
                           yFract="0.24308515"
                           z3="5.2971"
                           zFract="0.73138867"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81389"
                           xFract="0.25044998"
                           y3="7.22458"
                           yFract="0.99752241"
                           z3="5.50246"
                           zFract="0.75974343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85879"
                           xFract="0.25664948"
                           y3="1.78445"
                           yFract="0.2463851"
                           z3="3.6549"
                           zFract="0.50464451"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13568"
                           xFract="0.0187338"
                           y3="3.61577"
                           yFract="0.4992417"
                           z3="0.02912"
                           zFract="0.0040207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15892"
                           xFract="0.98845651"
                           y3="5.36472"
                           yFract="0.74072519"
                           z3="1.69857"
                           zFract="0.23452736"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83487"
                           xFract="0.25334676"
                           y3="3.73085"
                           yFract="0.51513119"
                           z3="1.83743"
                           zFract="0.25370023"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86439"
                           xFract="0.25742269"
                           y3="5.41991"
                           yFract="0.74834547"
                           z3="0.06829"
                           zFract="0.00942903"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20588"
                           xFract="0.99494044"
                           y3="3.54814"
                           yFract="0.4899038"
                           z3="3.55739"
                           zFract="0.49118098"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15249"
                           xFract="0.9875687"
                           y3="5.44366"
                           yFract="0.75162471"
                           z3="5.33307"
                           zFract="0.73635517"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81753"
                           xFract="0.25095257"
                           y3="3.55264"
                           yFract="0.49052513"
                           z3="5.36663"
                           zFract="0.74098891"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62692"
                           xFract="0.2246344"
                           y3="5.33502"
                           yFract="0.73662441"
                           z3="3.72865"
                           zFract="0.51482743"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68092"
                           xFract="0.50823718"
                           y3="0.09304"
                           yFract="0.01284635"
                           z3="0.10071"
                           zFract="0.01390537"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57345"
                           xFract="0.49339843"
                           y3="1.85907"
                           yFract="0.25668814"
                           z3="1.89067"
                           zFract="0.26105126"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5357"
                           xFract="0.76433299"
                           y3="0.12415"
                           yFract="0.01714181"
                           z3="1.7866"
                           zFract="0.24668196"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41621"
                           xFract="0.74783459"
                           y3="1.87431"
                           yFract="0.25879238"
                           z3="0.04667"
                           zFract="0.00644389"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65128"
                           xFract="0.50414469"
                           y3="0.02244"
                           yFract="0.00309837"
                           z3="3.68257"
                           zFract="0.508465"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79207"
                           xFract="0.52358404"
                           y3="1.74884"
                           yFract="0.24146831"
                           z3="5.52087"
                           zFract="0.76228536"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46724"
                           xFract="0.75488048"
                           y3="0.02338"
                           yFract="0.00322816"
                           z3="5.35992"
                           zFract="0.74006244"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40153"
                           xFract="0.74580768"
                           y3="1.76408"
                           yFract="0.24357254"
                           z3="3.50014"
                           zFract="0.48327627"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49818"
                           xFract="0.48300565"
                           y3="3.48477"
                           yFract="0.48115408"
                           z3="7.21258"
                           zFract="0.99586553"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.72174"
                           xFract="0.51387334"
                           y3="5.52431"
                           yFract="0.76276033"
                           z3="1.89746"
                           zFract="0.26198878"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23858"
                           xFract="0.72330861"
                           y3="3.71141"
                           yFract="0.51244704"
                           z3="1.66086"
                           zFract="0.22932061"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44089"
                           xFract="0.75124225"
                           y3="5.49757"
                           yFract="0.75906825"
                           z3="7.2249"
                           zFract="0.99756659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58699"
                           xFract="0.49526795"
                           y3="3.64254"
                           yFract="0.50293793"
                           z3="3.88068"
                           zFract="0.53581873"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6218"
                           xFract="0.50007428"
                           y3="5.34639"
                           yFract="0.73819431"
                           z3="5.55152"
                           zFract="0.76651731"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.55395"
                           xFract="0.76685283"
                           y3="3.55494"
                           yFract="0.4908427"
                           z3="5.61791"
                           zFract="0.775684"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49221"
                           xFract="0.75832817"
                           y3="5.50933"
                           yFract="0.76069199"
                           z3="3.54122"
                           zFract="0.48894833"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s15s21;s1s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12;s10s18s20s24s26;s14;s8s15s16s18s22s24;s7s15s25s28s29;s6s13s14s22s25s28s29s30;s10s13s14s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.554">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17663"
                           xFract="0.99090179"
                           y3="0.07315"
                           yFract="0.01010007"
                           z3="7.16492"
                           zFract="0.98928495"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.2095"
                           xFract="0.02892638"
                           y3="1.82158"
                           yFract="0.25151177"
                           z3="1.82172"
                           zFract="0.2515311"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7333"
                           xFract="0.23932264"
                           y3="7.14705"
                           yFract="0.98681758"
                           z3="1.7342"
                           zFract="0.23944691"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64578"
                           xFract="0.22723846"
                           y3="1.78794"
                           yFract="0.24686698"
                           z3="7.14197"
                           zFract="0.98611617"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06404"
                           xFract="0.00884222"
                           y3="0.00195"
                           yFract="0.00026924"
                           z3="3.45295"
                           zFract="0.47676059"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16744"
                           xFract="0.9896329"
                           y3="1.7566"
                           yFract="0.24253976"
                           z3="5.30255"
                           zFract="0.73214117"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80718"
                           xFract="0.24952351"
                           y3="7.23583"
                           yFract="0.99907574"
                           z3="5.50456"
                           zFract="0.76003338"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8547"
                           xFract="0.25608476"
                           y3="1.76063"
                           yFract="0.24309619"
                           z3="3.65358"
                           zFract="0.50446226"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.14991"
                           xFract="0.02069859"
                           y3="3.62219"
                           yFract="0.50012813"
                           z3="0.02477"
                           zFract="0.00342008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15175"
                           xFract="0.98746652"
                           y3="5.36598"
                           yFract="0.74089917"
                           z3="1.69033"
                           zFract="0.23338963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83629"
                           xFract="0.25354283"
                           y3="3.72964"
                           yFract="0.51496412"
                           z3="1.8342"
                           zFract="0.25325425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85952"
                           xFract="0.25675027"
                           y3="5.41187"
                           yFract="0.74723536"
                           z3="0.06707"
                           zFract="0.00926058"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20207"
                           xFract="0.99441438"
                           y3="3.55038"
                           yFract="0.49021308"
                           z3="3.54897"
                           zFract="0.4900184"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15075"
                           xFract="0.98732845"
                           y3="5.43773"
                           yFract="0.75080593"
                           z3="5.3431"
                           zFract="0.73774005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82426"
                           xFract="0.2518818"
                           y3="3.54529"
                           yFract="0.48951029"
                           z3="5.37451"
                           zFract="0.74207693"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63389"
                           xFract="0.22559677"
                           y3="5.34046"
                           yFract="0.73737553"
                           z3="3.72478"
                           zFract="0.51429308"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67667"
                           xFract="0.50765037"
                           y3="0.08921"
                           yFract="0.01231753"
                           z3="0.09918"
                           zFract="0.01369412"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56573"
                           xFract="0.49233251"
                           y3="1.87065"
                           yFract="0.25828703"
                           z3="1.8959"
                           zFract="0.26177338"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54265"
                           xFract="0.7652926"
                           y3="0.12096"
                           yFract="0.01670136"
                           z3="1.79011"
                           zFract="0.2471666"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43055"
                           xFract="0.74981457"
                           y3="1.87795"
                           yFract="0.25929496"
                           z3="0.05144"
                           zFract="0.0071025"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63463"
                           xFract="0.50184577"
                           y3="0.02653"
                           yFract="0.00366309"
                           z3="3.68307"
                           zFract="0.50853404"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79668"
                           xFract="0.52422056"
                           y3="1.75384"
                           yFract="0.24215867"
                           z3="5.5278"
                           zFract="0.76324221"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47222"
                           xFract="0.75556809"
                           y3="0.02065"
                           yFract="0.00285122"
                           z3="5.36512"
                           zFract="0.74078042"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40009"
                           xFract="0.74560885"
                           y3="1.76319"
                           yFract="0.24344966"
                           z3="3.49634"
                           zFract="0.48275159"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49491"
                           xFract="0.48255415"
                           y3="3.48509"
                           yFract="0.48119827"
                           z3="7.20422"
                           zFract="0.99471124"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71649"
                           xFract="0.51314845"
                           y3="5.51638"
                           yFract="0.76166541"
                           z3="1.89409"
                           zFract="0.26152347"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23948"
                           xFract="0.72343288"
                           y3="3.71109"
                           yFract="0.51240286"
                           z3="1.6602"
                           zFract="0.22922948"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4455"
                           xFract="0.75187876"
                           y3="5.50911"
                           yFract="0.76066161"
                           z3="7.23189"
                           zFract="0.99853173"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58636"
                           xFract="0.49518096"
                           y3="3.65278"
                           yFract="0.5043518"
                           z3="3.88535"
                           zFract="0.53646353"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62019"
                           xFract="0.49985199"
                           y3="5.35017"
                           yFract="0.73871623"
                           z3="5.55474"
                           zFract="0.7669619"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.54572"
                           xFract="0.76571648"
                           y3="3.55689"
                           yFract="0.49111194"
                           z3="5.61992"
                           zFract="0.77596153"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48803"
                           xFract="0.75775103"
                           y3="5.50262"
                           yFract="0.75976552"
                           z3="3.53685"
                           zFract="0.48834495"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;;s2s5;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s15s21;s1s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12;s10s18s20s24s26;s14;s8s15s16s18s22s24;s7s15s25s28s29;s6s13s14s22s25s28s29s30;s10s13s14s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.555">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17166"
                           xFract="0.99021557"
                           y3="0.07614"
                           yFract="0.01051291"
                           z3="7.15499"
                           zFract="0.98791388"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.20676"
                           xFract="0.02854806"
                           y3="1.81015"
                           yFract="0.24993359"
                           z3="1.81435"
                           zFract="0.2505135"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74585"
                           xFract="0.24105547"
                           y3="7.14706"
                           yFract="0.98681896"
                           z3="1.7355"
                           zFract="0.23962641"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64937"
                           xFract="0.22773414"
                           y3="1.78744"
                           yFract="0.24679794"
                           z3="7.14663"
                           zFract="0.98675959"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0671"
                           xFract="0.00926473"
                           y3="0.00756"
                           yFract="0.00104383"
                           z3="3.44991"
                           zFract="0.47634084"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17413"
                           xFract="0.99055661"
                           y3="1.75277"
                           yFract="0.24201093"
                           z3="5.3084"
                           zFract="0.7329489"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80048"
                           xFract="0.24859842"
                           y3="0.00452"
                           yFract="0.00062409"
                           z3="5.50622"
                           zFract="0.76026258"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85057"
                           xFract="0.25551451"
                           y3="1.73612"
                           yFract="0.23971201"
                           z3="3.65238"
                           zFract="0.50429657"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.16358"
                           xFract="0.02258605"
                           y3="3.62897"
                           yFract="0.50106427"
                           z3="0.01989"
                           zFract="0.00274628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14481"
                           xFract="0.98650829"
                           y3="5.36765"
                           yFract="0.74112975"
                           z3="1.68251"
                           zFract="0.2323099"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83826"
                           xFract="0.25381483"
                           y3="3.72791"
                           yFract="0.51472525"
                           z3="1.83141"
                           zFract="0.25286903"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85442"
                           xFract="0.2560461"
                           y3="5.40389"
                           yFract="0.74613353"
                           z3="0.06497"
                           zFract="0.00897063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19764"
                           xFract="0.99380271"
                           y3="3.55293"
                           yFract="0.49056517"
                           z3="3.54043"
                           zFract="0.48883925"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14933"
                           xFract="0.98713239"
                           y3="5.43152"
                           yFract="0.7499485"
                           z3="5.35446"
                           zFract="0.73930856"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83003"
                           xFract="0.25267849"
                           y3="3.53778"
                           yFract="0.48847336"
                           z3="5.38349"
                           zFract="0.74331683"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64248"
                           xFract="0.22678282"
                           y3="5.34692"
                           yFract="0.73826749"
                           z3="3.71997"
                           zFract="0.51362895"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67187"
                           xFract="0.50698762"
                           y3="0.08478"
                           yFract="0.01170586"
                           z3="0.0973"
                           zFract="0.01343454"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5574"
                           xFract="0.49118236"
                           y3="1.88231"
                           yFract="0.25989696"
                           z3="1.90085"
                           zFract="0.26245685"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54914"
                           xFract="0.76618869"
                           y3="0.1170"
                           yFract="0.01615459"
                           z3="1.79345"
                           zFract="0.24762776"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44613"
                           xFract="0.75196575"
                           y3="1.8812"
                           yFract="0.2597437"
                           z3="0.05695"
                           zFract="0.00786328"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61692"
                           xFract="0.49940049"
                           y3="0.03012"
                           yFract="0.00415877"
                           z3="3.68336"
                           zFract="0.50857408"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80022"
                           xFract="0.52470934"
                           y3="1.75905"
                           yFract="0.24287804"
                           z3="5.53406"
                           zFract="0.76410655"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47704"
                           xFract="0.7562336"
                           y3="0.01726"
                           yFract="0.00238315"
                           z3="5.37065"
                           zFract="0.74154397"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39892"
                           xFract="0.74544731"
                           y3="1.76333"
                           yFract="0.24346899"
                           z3="3.49306"
                           zFract="0.48229871"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49171"
                           xFract="0.48211231"
                           y3="3.48608"
                           yFract="0.48133496"
                           z3="7.19588"
                           zFract="0.9935597"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70997"
                           xFract="0.51224822"
                           y3="5.50829"
                           yFract="0.76054839"
                           z3="1.89034"
                           zFract="0.26100569"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2415"
                           xFract="0.72371179"
                           y3="3.71005"
                           yFract="0.51225926"
                           z3="1.66059"
                           zFract="0.22928333"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44992"
                           xFract="0.75248905"
                           y3="5.52088"
                           yFract="0.76228674"
                           z3="7.23879"
                           zFract="0.99948443"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58695"
                           xFract="0.49526243"
                           y3="3.66315"
                           yFract="0.50578362"
                           z3="3.88818"
                           zFract="0.53685428"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61872"
                           xFract="0.49964902"
                           y3="5.35517"
                           yFract="0.73940659"
                           z3="5.55772"
                           zFract="0.76737336"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53667"
                           xFract="0.76446692"
                           y3="3.55974"
                           yFract="0.49150545"
                           z3="5.62077"
                           zFract="0.77607889"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48338"
                           xFract="0.75710899"
                           y3="5.49505"
                           yFract="0.7587203"
                           z3="3.53292"
                           zFract="0.48780232"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s2;;s2s9;s3s9s11;s6s10;s13;s4s8;s3s11s15;;s8s11s17;s17s18;s17s18s19;s7s8s18;s4s7s15s21;s1s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12;s10s18s20s24s26;s14;s8s15s16s18s22s24;s15s25s28s29;s6s13s14s22s25s28s29s30;s10s13s14s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.556">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16689"
                           xFract="0.98955696"
                           y3="0.07849"
                           yFract="0.01083738"
                           z3="7.14513"
                           zFract="0.98655248"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.20276"
                           xFract="0.02799577"
                           y3="1.79891"
                           yFract="0.24838164"
                           z3="1.8066"
                           zFract="0.24944343"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75965"
                           xFract="0.24296088"
                           y3="7.14727"
                           yFract="0.98684796"
                           z3="1.73709"
                           zFract="0.23984594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65463"
                           xFract="0.22846041"
                           y3="1.78667"
                           yFract="0.24669162"
                           z3="7.15173"
                           zFract="0.98746376"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06997"
                           xFract="0.009661"
                           y3="0.01303"
                           yFract="0.0017991"
                           z3="3.44814"
                           zFract="0.47609645"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18139"
                           xFract="0.99155902"
                           y3="1.74922"
                           yFract="0.24152077"
                           z3="5.31455"
                           zFract="0.73379805"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79386"
                           xFract="0.24768437"
                           y3="0.01553"
                           yFract="0.00214428"
                           z3="5.50743"
                           zFract="0.76042965"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84638"
                           xFract="0.25493599"
                           y3="1.71129"
                           yFract="0.23628365"
                           z3="3.65132"
                           zFract="0.50415021"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.17644"
                           xFract="0.02436167"
                           y3="3.6360"
                           yFract="0.50203493"
                           z3="0.01448"
                           zFract="0.0019993"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13828"
                           xFract="0.98560668"
                           y3="5.36978"
                           yFract="0.74142385"
                           z3="1.67526"
                           zFract="0.23130886"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84072"
                           xFract="0.25415449"
                           y3="3.72565"
                           yFract="0.51441321"
                           z3="1.82917"
                           zFract="0.25255974"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84914"
                           xFract="0.25531707"
                           y3="5.39615"
                           yFract="0.74506484"
                           z3="0.06198"
                           zFract="0.00855779"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19268"
                           xFract="0.99311787"
                           y3="3.55578"
                           yFract="0.49095868"
                           z3="3.53185"
                           zFract="0.48765458"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1483"
                           xFract="0.98699017"
                           y3="5.42507"
                           yFract="0.74905793"
                           z3="5.36694"
                           zFract="0.74103172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83472"
                           xFract="0.25332605"
                           y3="3.53018"
                           yFract="0.487424"
                           z3="5.39333"
                           zFract="0.74467548"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65256"
                           xFract="0.2281746"
                           y3="5.35432"
                           yFract="0.73928923"
                           z3="3.71432"
                           zFract="0.51284884"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66659"
                           xFract="0.50625859"
                           y3="0.07983"
                           yFract="0.0110224"
                           z3="0.09512"
                           zFract="0.01313354"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54858"
                           xFract="0.48996455"
                           y3="1.89395"
                           yFract="0.26150414"
                           z3="1.90545"
                           zFract="0.26309198"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55499"
                           xFract="0.76699642"
                           y3="0.11229"
                           yFract="0.01550426"
                           z3="1.79657"
                           zFract="0.24805855"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46276"
                           xFract="0.75426191"
                           y3="1.88403"
                           yFract="0.26013445"
                           z3="0.06314"
                           zFract="0.00871796"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59843"
                           xFract="0.49684751"
                           y3="0.03313"
                           yFract="0.00457437"
                           z3="3.68345"
                           zFract="0.50858651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80269"
                           xFract="0.52505038"
                           y3="1.76437"
                           yFract="0.24361259"
                           z3="5.53956"
                           zFract="0.76486595"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48158"
                           xFract="0.75686045"
                           y3="0.01327"
                           yFract="0.00183223"
                           z3="5.37635"
                           zFract="0.74233099"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3980"
                           xFract="0.74532028"
                           y3="1.7645"
                           yFract="0.24363054"
                           z3="3.49039"
                           zFract="0.48193006"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4887"
                           xFract="0.48169671"
                           y3="3.48778"
                           yFract="0.48156968"
                           z3="7.18773"
                           zFract="0.99243441"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70221"
                           xFract="0.51117677"
                           y3="5.50012"
                           yFract="0.75942033"
                           z3="1.88622"
                           zFract="0.26043683"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24463"
                           xFract="0.72414396"
                           y3="3.70828"
                           yFract="0.51201487"
                           z3="1.66201"
                           zFract="0.22947939"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45401"
                           xFract="0.75305377"
                           y3="5.53274"
                           yFract="0.76392429"
                           z3="0.00299"
                           zFract="0.00041284"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58875"
                           xFract="0.49551096"
                           y3="3.67352"
                           yFract="0.50721544"
                           z3="3.88912"
                           zFract="0.53698407"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6174"
                           xFract="0.49946676"
                           y3="5.36146"
                           yFract="0.74027508"
                           z3="5.56045"
                           zFract="0.7677503"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52693"
                           xFract="0.76312208"
                           y3="3.5635"
                           yFract="0.4920246"
                           z3="5.62045"
                           zFract="0.77603471"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47828"
                           xFract="0.75640481"
                           y3="5.48673"
                           yFract="0.75757153"
                           z3="3.52955"
                           zFract="0.48733701"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s2;;s2s9;s3s9s11;s6s10;s13;s4s8;s3s11s15;;s8s11s17;s17s18;s17s18s19;s7s8s18;s4s7s15s21;s1s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12;s10s18s20s24s26;s10s26s27;s8s15s16s18s22s24;s15s25s29;s6s13s14s22s25s29s30;s10s13s14s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.557">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16246"
                           xFract="0.98894529"
                           y3="0.08014"
                           yFract="0.0110652"
                           z3="7.13556"
                           zFract="0.98523112"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19753"
                           xFract="0.02727364"
                           y3="1.78802"
                           yFract="0.24687802"
                           z3="1.79856"
                           zFract="0.24833332"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77452"
                           xFract="0.24501403"
                           y3="7.14765"
                           yFract="0.98690042"
                           z3="1.7389"
                           zFract="0.24009586"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66156"
                           xFract="0.22941726"
                           y3="1.78561"
                           yFract="0.24654527"
                           z3="7.15728"
                           zFract="0.98823007"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07257"
                           xFract="0.01001999"
                           y3="0.01818"
                           yFract="0.00251017"
                           z3="3.44771"
                           zFract="0.47603708"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18908"
                           xFract="0.9926208"
                           y3="1.74611"
                           yFract="0.24109137"
                           z3="5.32088"
                           zFract="0.73467206"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78742"
                           xFract="0.24679518"
                           y3="0.02612"
                           yFract="0.00360648"
                           z3="5.50821"
                           zFract="0.76053735"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84214"
                           xFract="0.25435056"
                           y3="1.68662"
                           yFract="0.23287738"
                           z3="3.65042"
                           zFract="0.50402594"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.18826"
                           xFract="0.0259937"
                           y3="3.64311"
                           yFract="0.50301663"
                           z3="0.00859"
                           zFract="0.00118605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13234"
                           xFract="0.98478652"
                           y3="5.37235"
                           yFract="0.74177869"
                           z3="1.66873"
                           zFract="0.23040724"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84358"
                           xFract="0.25454938"
                           y3="3.72285"
                           yFract="0.5140266"
                           z3="1.82756"
                           zFract="0.25233744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84377"
                           xFract="0.25457561"
                           y3="5.38886"
                           yFract="0.74405829"
                           z3="0.0581"
                           zFract="0.00802207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18732"
                           xFract="0.9923778"
                           y3="3.55887"
                           yFract="0.49138532"
                           z3="3.52335"
                           zFract="0.48648096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14777"
                           xFract="0.98691699"
                           y3="5.4184"
                           yFract="0.74813698"
                           z3="5.38031"
                           zFract="0.74287776"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83828"
                           xFract="0.25381759"
                           y3="3.52257"
                           yFract="0.48637326"
                           z3="5.40373"
                           zFract="0.74611144"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.66395"
                           xFract="0.22974725"
                           y3="5.36256"
                           yFract="0.74042696"
                           z3="3.70797"
                           zFract="0.51197207"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66092"
                           xFract="0.50547572"
                           y3="0.07447"
                           yFract="0.01028233"
                           z3="0.09265"
                           zFract="0.0127925"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5394"
                           xFract="0.48869703"
                           y3="1.90542"
                           yFract="0.26308784"
                           z3="1.90958"
                           zFract="0.26366223"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56002"
                           xFract="0.76769093"
                           y3="0.10686"
                           yFract="0.01475452"
                           z3="1.79943"
                           zFract="0.24845344"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48021"
                           xFract="0.75667129"
                           y3="1.88642"
                           yFract="0.26046445"
                           z3="0.06994"
                           zFract="0.00965685"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57949"
                           xFract="0.4942324"
                           y3="0.03543"
                           yFract="0.00489194"
                           z3="3.68335"
                           zFract="0.5085727"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80412"
                           xFract="0.52524783"
                           y3="1.76967"
                           yFract="0.24434437"
                           z3="5.54421"
                           zFract="0.76550799"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48569"
                           xFract="0.75742794"
                           y3="0.00873"
                           yFract="0.00120538"
                           z3="5.38204"
                           zFract="0.74311663"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39733"
                           xFract="0.74522777"
                           y3="1.76667"
                           yFract="0.24393015"
                           z3="3.4884"
                           zFract="0.48165529"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48602"
                           xFract="0.48132668"
                           y3="3.49017"
                           yFract="0.48189968"
                           z3="7.17996"
                           zFract="0.99136158"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69329"
                           xFract="0.50994515"
                           y3="5.49194"
                           yFract="0.75829089"
                           z3="1.88178"
                           zFract="0.25982379"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24884"
                           xFract="0.72472525"
                           y3="3.70579"
                           yFract="0.51167107"
                           z3="1.66443"
                           zFract="0.22981353"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45763"
                           xFract="0.7535536"
                           y3="5.54451"
                           yFract="0.76554941"
                           z3="0.00942"
                           zFract="0.00130065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5917"
                           xFract="0.49591827"
                           y3="3.68375"
                           yFract="0.50862793"
                           z3="3.8881"
                           zFract="0.53684323"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61624"
                           xFract="0.4993066"
                           y3="5.36903"
                           yFract="0.74132029"
                           z3="5.56291"
                           zFract="0.76808996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51665"
                           xFract="0.76170269"
                           y3="3.56814"
                           yFract="0.49266526"
                           z3="5.61898"
                           zFract="0.77583174"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47281"
                           xFract="0.75564955"
                           y3="5.47779"
                           yFract="0.75633716"
                           z3="3.52681"
                           zFract="0.48695869"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s2;;s2s9;s3s9s11;s6s10;s13;s4s8;s3s11s15;;s8s11s17;s17;s17s18s19;s7s8s18;s4s7s15s21;s1s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12;s10s13s18s20s24s26;s10s26s27;s8s15s16s18s22s24;s15s25s29;s6s13s14s22s25s29s30;s10s13s14s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.558">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15853"
                           xFract="0.98840266"
                           y3="0.08105"
                           yFract="0.01119085"
                           z3="7.12646"
                           zFract="0.98397465"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.19115"
                           xFract="0.02639273"
                           y3="1.77767"
                           yFract="0.24544896"
                           z3="1.7903"
                           zFract="0.24719283"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79025"
                           xFract="0.24718593"
                           y3="7.14816"
                           yFract="0.98697084"
                           z3="1.74089"
                           zFract="0.24037062"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6701"
                           xFract="0.23059641"
                           y3="1.78424"
                           yFract="0.2463561"
                           z3="7.16329"
                           zFract="0.98905989"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07481"
                           xFract="0.01032927"
                           y3="0.02281"
                           yFract="0.00314945"
                           z3="3.44867"
                           zFract="0.47616963"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19703"
                           xFract="0.99371849"
                           y3="1.74362"
                           yFract="0.24074756"
                           z3="5.32727"
                           zFract="0.73555435"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78125"
                           xFract="0.24594327"
                           y3="0.03611"
                           yFract="0.00498583"
                           z3="5.50858"
                           zFract="0.76058844"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83783"
                           xFract="0.25375546"
                           y3="1.66256"
                           yFract="0.22955533"
                           z3="3.64969"
                           zFract="0.50392515"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19881"
                           xFract="0.02745038"
                           y3="3.65016"
                           yFract="0.50399005"
                           z3="0.00228"
                           zFract="0.00031481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12717"
                           xFract="0.98407268"
                           y3="5.37537"
                           yFract="0.74219568"
                           z3="1.66309"
                           zFract="0.22962851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84675"
                           xFract="0.25498707"
                           y3="3.71953"
                           yFract="0.5135682"
                           z3="1.82664"
                           zFract="0.25221042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83838"
                           xFract="0.2538314"
                           y3="5.38222"
                           yFract="0.74314148"
                           z3="0.05336"
                           zFract="0.0073676"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18166"
                           xFract="0.9915963"
                           y3="3.56216"
                           yFract="0.49183959"
                           z3="3.51503"
                           zFract="0.48533219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14782"
                           xFract="0.9869239"
                           y3="5.41157"
                           yFract="0.74719393"
                           z3="5.3943"
                           zFract="0.74480941"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84068"
                           xFract="0.25414897"
                           y3="3.51505"
                           yFract="0.48533495"
                           z3="5.41434"
                           zFract="0.7475764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67646"
                           xFract="0.23147455"
                           y3="5.37152"
                           yFract="0.74166409"
                           z3="3.70105"
                           zFract="0.5110166"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65497"
                           xFract="0.50465418"
                           y3="0.06879"
                           yFract="0.00949807"
                           z3="0.08995"
                           zFract="0.0124197"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5300"
                           xFract="0.48739914"
                           y3="1.91658"
                           yFract="0.26462874"
                           z3="1.91319"
                           zFract="0.26416067"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56409"
                           xFract="0.76825289"
                           y3="0.10078"
                           yFract="0.01391504"
                           z3="1.80202"
                           zFract="0.24881105"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49821"
                           xFract="0.75915661"
                           y3="1.88836"
                           yFract="0.26073231"
                           z3="0.07725"
                           zFract="0.01066617"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56046"
                           xFract="0.49160486"
                           y3="0.03691"
                           yFract="0.00509629"
                           z3="3.68308"
                           zFract="0.50853542"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80455"
                           xFract="0.5253072"
                           y3="1.7748"
                           yFract="0.24505269"
                           z3="5.54795"
                           zFract="0.76602439"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48921"
                           xFract="0.75791395"
                           y3="0.00373"
                           yFract="0.00051501"
                           z3="5.38755"
                           zFract="0.74387741"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39689"
                           xFract="0.74516702"
                           y3="1.7698"
                           yFract="0.24436232"
                           z3="3.48715"
                           zFract="0.4814827"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48381"
                           xFract="0.48102153"
                           y3="3.49327"
                           yFract="0.48232771"
                           z3="7.17279"
                           zFract="0.99037159"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68334"
                           xFract="0.50857132"
                           y3="5.48382"
                           yFract="0.75716974"
                           z3="1.87703"
                           zFract="0.25916794"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25409"
                           xFract="0.72545013"
                           y3="3.7026"
                           yFract="0.51123062"
                           z3="1.6678"
                           zFract="0.23027884"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46062"
                           xFract="0.75396643"
                           y3="5.55602"
                           yFract="0.76713864"
                           z3="0.01546"
                           zFract="0.00213461"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59572"
                           xFract="0.49647333"
                           y3="3.6937"
                           yFract="0.51000176"
                           z3="3.88517"
                           zFract="0.53643868"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61524"
                           xFract="0.49916852"
                           y3="5.37787"
                           yFract="0.74254086"
                           z3="5.56506"
                           zFract="0.76838682"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5060"
                           xFract="0.76023221"
                           y3="3.57358"
                           yFract="0.49341638"
                           z3="5.6164"
                           zFract="0.77547551"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46704"
                           xFract="0.75485287"
                           y3="5.46838"
                           yFract="0.75503788"
                           z3="3.52479"
                           zFract="0.48667978"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
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                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
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                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
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                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
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                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s2;;s2s9;s3s9s11;s6s10;s13;s4s8;s3s11s15;;s8s11s17;s17;s17s19;s7s8s18;s4s7s15s21;s1s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12;s10s13s18s20s24s26;s10s26s27;s15s16s18s22s24;s15s16s25s29;s6s13s14s22s25s29s30;s10s13s14s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.559">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15525"
                           xFract="0.98794978"
                           y3="0.08118"
                           yFract="0.0112088"
                           z3="7.11804"
                           zFract="0.98281207"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.18374"
                           xFract="0.02536961"
                           y3="1.76801"
                           yFract="0.24411517"
                           z3="1.78193"
                           zFract="0.24603716"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80661"
                           xFract="0.24944481"
                           y3="7.14878"
                           yFract="0.98705645"
                           z3="1.74297"
                           zFract="0.24065781"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68018"
                           xFract="0.23198819"
                           y3="1.78257"
                           yFract="0.24612552"
                           z3="7.16977"
                           zFract="0.98995461"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07656"
                           xFract="0.0105709"
                           y3="0.02674"
                           yFract="0.00369208"
                           z3="3.45102"
                           zFract="0.47649411"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20507"
                           xFract="0.9948286"
                           y3="1.74188"
                           yFract="0.24050731"
                           z3="5.3336"
                           zFract="0.73642835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77543"
                           xFract="0.24513968"
                           y3="0.04528"
                           yFract="0.00625196"
                           z3="5.50859"
                           zFract="0.76058982"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83342"
                           xFract="0.25314655"
                           y3="1.63963"
                           yFract="0.22638931"
                           z3="3.64913"
                           zFract="0.50384783"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20786"
                           xFract="0.02869994"
                           y3="3.65693"
                           yFract="0.5049248"
                           z3="7.23817"
                           zFract="0.99939883"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12293"
                           xFract="0.98348725"
                           y3="5.3788"
                           yFract="0.74266927"
                           z3="1.65846"
                           zFract="0.22898923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8501"
                           xFract="0.25544962"
                           y3="3.71573"
                           yFract="0.51304352"
                           z3="1.82647"
                           zFract="0.25218694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83306"
                           xFract="0.25309685"
                           y3="5.37643"
                           yFract="0.74234203"
                           z3="0.04781"
                           zFract="0.00660129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17586"
                           xFract="0.99079547"
                           y3="3.56562"
                           yFract="0.49231732"
                           z3="3.50699"
                           zFract="0.48422208"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14852"
                           xFract="0.98702055"
                           y3="5.40463"
                           yFract="0.7462357"
                           z3="5.40862"
                           zFract="0.74678662"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84191"
                           xFract="0.2543188"
                           y3="3.50773"
                           yFract="0.48432425"
                           z3="5.42483"
                           zFract="0.74902479"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68985"
                           xFract="0.23332336"
                           y3="5.38103"
                           yFract="0.74297717"
                           z3="3.69373"
                           zFract="0.5100059"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64886"
                           xFract="0.50381055"
                           y3="0.06292"
                           yFract="0.00868758"
                           z3="0.08703"
                           zFract="0.01201653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52057"
                           xFract="0.48609711"
                           y3="1.92729"
                           yFract="0.26610751"
                           z3="1.9162"
                           zFract="0.26457627"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56705"
                           xFract="0.76866159"
                           y3="0.09413"
                           yFract="0.01299685"
                           z3="1.80433"
                           zFract="0.24913"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51649"
                           xFract="0.7616806"
                           y3="1.88989"
                           yFract="0.26094356"
                           z3="0.08492"
                           zFract="0.01172519"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54174"
                           xFract="0.48902013"
                           y3="0.03749"
                           yFract="0.00517637"
                           z3="3.68266"
                           zFract="0.50847743"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80403"
                           xFract="0.5252354"
                           y3="1.77965"
                           yFract="0.24572235"
                           z3="5.5507"
                           zFract="0.76640409"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49203"
                           xFract="0.75830332"
                           y3="7.24091"
                           yFract="0.99977715"
                           z3="5.39268"
                           zFract="0.74458573"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39666"
                           xFract="0.74513526"
                           y3="1.7738"
                           yFract="0.24491462"
                           z3="3.48668"
                           zFract="0.4814178"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48222"
                           xFract="0.480802"
                           y3="3.49707"
                           yFract="0.48285239"
                           z3="7.16641"
                           zFract="0.98949068"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67251"
                           xFract="0.50707599"
                           y3="5.47582"
                           yFract="0.75606515"
                           z3="1.87203"
                           zFract="0.25847757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26028"
                           xFract="0.72630481"
                           y3="3.69878"
                           yFract="0.51070317"
                           z3="1.67203"
                           zFract="0.23086289"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46283"
                           xFract="0.75427158"
                           y3="5.56705"
                           yFract="0.76866159"
                           z3="0.02101"
                           zFract="0.00290092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60068"
                           xFract="0.49715817"
                           y3="3.70323"
                           yFract="0.5113176"
                           z3="3.88038"
                           zFract="0.53577731"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61442"
                           xFract="0.4990553"
                           y3="5.38792"
                           yFract="0.7439285"
                           z3="5.56689"
                           zFract="0.7686395"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49513"
                           xFract="0.75873135"
                           y3="3.57976"
                           yFract="0.49426968"
                           z3="5.61277"
                           zFract="0.7749743"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46103"
                           xFract="0.75402305"
                           y3="5.45865"
                           yFract="0.75369443"
                           z3="3.52354"
                           zFract="0.48650719"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s4;;s2;s3s11;s6s10;s13;s4s8s9;s3s11s15;;s8s11s17;s17;s17s19;s7s8s18;s4s7s15s21;s14;s6s13s18s19s21s22;s4s15s22;s3s11s12;s10s13s18s20s24s26;s10s26s27;s15s16s18s22s24s26;s15s16s23s25s29;s6s14s22s25s29s30;s10s13s14s23s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.560">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15278"
                           xFract="0.98760874"
                           y3="0.08051"
                           yFract="0.01111629"
                           z3="7.11048"
                           zFract="0.98176823"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.17543"
                           xFract="0.02422222"
                           y3="1.75919"
                           yFract="0.24289737"
                           z3="1.77357"
                           zFract="0.24488286"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82331"
                           xFract="0.25175063"
                           y3="7.14948"
                           yFract="0.9871531"
                           z3="1.74511"
                           zFract="0.24095329"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69167"
                           xFract="0.23357465"
                           y3="1.7806"
                           yFract="0.24585352"
                           z3="7.17671"
                           zFract="0.99091284"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07774"
                           xFract="0.01073383"
                           y3="0.02981"
                           yFract="0.00411597"
                           z3="3.45474"
                           zFract="0.47700774"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21304"
                           xFract="0.99592904"
                           y3="1.74103"
                           yFract="0.24038995"
                           z3="5.33977"
                           zFract="0.73728026"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77006"
                           xFract="0.24439822"
                           y3="0.05344"
                           yFract="0.00737864"
                           z3="5.50828"
                           zFract="0.76054701"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82891"
                           xFract="0.25252384"
                           y3="1.61832"
                           yFract="0.22344696"
                           z3="3.64871"
                           zFract="0.50378984"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.21522"
                           xFract="0.02971616"
                           y3="3.66324"
                           yFract="0.50579605"
                           z3="7.23133"
                           zFract="0.99845441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.11978"
                           xFract="0.98305232"
                           y3="5.3826"
                           yFract="0.74319395"
                           z3="1.65495"
                           zFract="0.22850459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85349"
                           xFract="0.25591769"
                           y3="3.7115"
                           yFract="0.51245947"
                           z3="1.82707"
                           zFract="0.25226979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82791"
                           xFract="0.25238577"
                           y3="5.37167"
                           yFract="0.7416848"
                           z3="0.04153"
                           zFract="0.00573419"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17004"
                           xFract="0.98999189"
                           y3="3.5692"
                           yFract="0.49281162"
                           z3="3.49933"
                           zFract="0.48316443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14993"
                           xFract="0.98721523"
                           y3="5.39765"
                           yFract="0.74527195"
                           z3="5.42299"
                           zFract="0.74877073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84204"
                           xFract="0.25433675"
                           y3="3.50071"
                           yFract="0.48335497"
                           z3="5.43482"
                           zFract="0.75040414"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7039"
                           xFract="0.23526329"
                           y3="5.39094"
                           yFract="0.74434548"
                           z3="3.68616"
                           zFract="0.50896069"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64271"
                           xFract="0.5029614"
                           y3="0.05697"
                           yFract="0.00786604"
                           z3="0.08393"
                           zFract="0.0115885"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51128"
                           xFract="0.48481441"
                           y3="1.9374"
                           yFract="0.26750343"
                           z3="1.91857"
                           zFract="0.26490351"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56878"
                           xFract="0.76890046"
                           y3="0.08702"
                           yFract="0.01201515"
                           z3="1.80639"
                           zFract="0.24941443"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53474"
                           xFract="0.76420044"
                           y3="1.89104"
                           yFract="0.26110234"
                           z3="0.09278"
                           zFract="0.01281045"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52374"
                           xFract="0.4865348"
                           y3="0.03707"
                           yFract="0.00511838"
                           z3="3.6821"
                           zFract="0.50840011"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80266"
                           xFract="0.52504624"
                           y3="1.78408"
                           yFract="0.24633401"
                           z3="5.55245"
                           zFract="0.76664572"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49402"
                           xFract="0.75857809"
                           y3="7.23532"
                           yFract="0.99900532"
                           z3="5.39728"
                           zFract="0.74522086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39659"
                           xFract="0.74512559"
                           y3="1.77858"
                           yFract="0.24557461"
                           z3="3.4870"
                           zFract="0.48146199"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48137"
                           xFract="0.48068463"
                           y3="3.50155"
                           yFract="0.48347096"
                           z3="7.16099"
                           zFract="0.98874232"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66099"
                           xFract="0.50548538"
                           y3="5.46798"
                           yFract="0.75498266"
                           z3="1.86681"
                           zFract="0.25775683"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26733"
                           xFract="0.72727823"
                           y3="3.69441"
                           yFract="0.51009979"
                           z3="1.67703"
                           zFract="0.23155325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46415"
                           xFract="0.75445383"
                           y3="5.57743"
                           yFract="0.77009479"
                           z3="0.0260"
                           zFract="0.00358991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60645"
                           xFract="0.49795486"
                           y3="3.71223"
                           yFract="0.51256026"
                           z3="3.87386"
                           zFract="0.53487707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61377"
                           xFract="0.49896555"
                           y3="5.39905"
                           yFract="0.74546525"
                           z3="5.56834"
                           zFract="0.7688397"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48422"
                           xFract="0.75722497"
                           y3="3.58656"
                           yFract="0.49520858"
                           z3="5.60817"
                           zFract="0.77433917"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45488"
                           xFract="0.75317389"
                           y3="5.44877"
                           yFract="0.75233026"
                           z3="3.52311"
                           zFract="0.48644782"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s4;;s2;s3s11;s6s10;s13;s4s8s9;s3s11s15;;s8s11s17;s17;s17s19;s7s8s18;s4s7s15s21;s14;s6s13s18s19s21s22;s4s15s22;s3s11s12s16;s10s13s18s20s24s26;s10s26s27;s15s16s18s22s24s26;s15s16s23s25s29;s6s14s22s25s29s30;s10s13s14s23s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.561">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15123"
                           xFract="0.98739473"
                           y3="0.07904"
                           yFract="0.01091332"
                           z3="7.10394"
                           zFract="0.98086523"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.16639"
                           xFract="0.02297404"
                           y3="1.75129"
                           yFract="0.24180659"
                           z3="1.76535"
                           zFract="0.2437479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84005"
                           xFract="0.25406198"
                           y3="7.15026"
                           yFract="0.98726079"
                           z3="1.74723"
                           zFract="0.24124601"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7044"
                           xFract="0.23533232"
                           y3="1.77835"
                           yFract="0.24554285"
                           z3="7.18412"
                           zFract="0.99193596"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07824"
                           xFract="0.01080286"
                           y3="0.03188"
                           yFract="0.00440178"
                           z3="3.45976"
                           zFract="0.47770087"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22076"
                           xFract="0.99699497"
                           y3="1.74118"
                           yFract="0.24041066"
                           z3="5.34567"
                           zFract="0.7380949"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76521"
                           xFract="0.24372857"
                           y3="0.06043"
                           yFract="0.00834378"
                           z3="5.50772"
                           zFract="0.76046969"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82425"
                           xFract="0.25188042"
                           y3="1.59907"
                           yFract="0.22078905"
                           z3="3.64839"
                           zFract="0.50374566"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22074"
                           xFract="0.03047832"
                           y3="3.6689"
                           yFract="0.50657754"
                           z3="7.22443"
                           zFract="0.9975017"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.11784"
                           xFract="0.98278445"
                           y3="5.38674"
                           yFract="0.74376557"
                           z3="1.65266"
                           zFract="0.22818841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85678"
                           xFract="0.25637195"
                           y3="3.70691"
                           yFract="0.51182571"
                           z3="1.82843"
                           zFract="0.25245757"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82301"
                           xFract="0.25170921"
                           y3="5.36807"
                           yFract="0.74118774"
                           z3="0.03462"
                           zFract="0.0047801"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16434"
                           xFract="0.98920487"
                           y3="3.57287"
                           yFract="0.49331835"
                           z3="3.49216"
                           zFract="0.48217445"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15208"
                           xFract="0.98751209"
                           y3="5.39069"
                           yFract="0.74431096"
                           z3="5.43713"
                           zFract="0.75072309"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84114"
                           xFract="0.25421248"
                           y3="3.49408"
                           yFract="0.48243955"
                           z3="5.44398"
                           zFract="0.75166889"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71835"
                           xFract="0.23725845"
                           y3="5.40109"
                           yFract="0.74574692"
                           z3="3.67849"
                           zFract="0.50790167"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63663"
                           xFract="0.50212191"
                           y3="0.05105"
                           yFract="0.00704865"
                           z3="0.08067"
                           zFract="0.01113838"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50231"
                           xFract="0.48357589"
                           y3="1.94679"
                           yFract="0.26879994"
                           z3="1.92028"
                           zFract="0.26513961"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5692"
                           xFract="0.76895845"
                           y3="0.07954"
                           yFract="0.01098236"
                           z3="1.80823"
                           zFract="0.24966849"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55265"
                           xFract="0.76667333"
                           y3="1.89185"
                           yFract="0.26121418"
                           z3="0.10065"
                           zFract="0.01389709"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50687"
                           xFract="0.48420551"
                           y3="0.03559"
                           yFract="0.00491403"
                           z3="3.68144"
                           zFract="0.50830898"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.80051"
                           xFract="0.52474938"
                           y3="1.7880"
                           yFract="0.24687526"
                           z3="5.55319"
                           zFract="0.76674789"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49512"
                           xFract="0.75872997"
                           y3="7.22961"
                           yFract="0.99821692"
                           z3="5.4012"
                           zFract="0.74576211"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39665"
                           xFract="0.74513388"
                           y3="1.7840"
                           yFract="0.24632297"
                           z3="3.48811"
                           zFract="0.48161525"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48139"
                           xFract="0.4806874"
                           y3="3.50669"
                           yFract="0.48418065"
                           z3="7.15666"
                           zFract="0.98814446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64899"
                           xFract="0.5038285"
                           y3="5.46034"
                           yFract="0.75392777"
                           z3="1.86141"
                           zFract="0.25701123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.27512"
                           xFract="0.72835382"
                           y3="3.68955"
                           yFract="0.50942876"
                           z3="1.6827"
                           zFract="0.23233613"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46447"
                           xFract="0.75449802"
                           y3="5.58695"
                           yFract="0.77140925"
                           z3="0.03037"
                           zFract="0.00419329"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61285"
                           xFract="0.49883853"
                           y3="3.72058"
                           yFract="0.51371318"
                           z3="3.86576"
                           zFract="0.53375867"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61327"
                           xFract="0.49889652"
                           y3="5.41114"
                           yFract="0.74713456"
                           z3="5.56938"
                           zFract="0.7689833"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47341"
                           xFract="0.75573239"
                           y3="3.59389"
                           yFract="0.49622065"
                           z3="5.60271"
                           zFract="0.77358529"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44866"
                           xFract="0.75231508"
                           y3="5.43891"
                           yFract="0.75096886"
                           z3="3.52352"
                           zFract="0.48650443"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a8 a18" order="S"/>
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                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s4;;s2;s3s11;s6s10;s13;s4s8s9;s3s11s15;;s8s11s17;s17;s17s19;s7s8s18;s4s7s15s21;s14;s6s13s18s19s21s22;s4s15s22;s3s11s12s16;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26;s15s16s23s25s29;s6s14s22s25s29s30;s10s13s14s23s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.562">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15072"
                           xFract="0.98732431"
                           y3="0.07678"
                           yFract="0.01060128"
                           z3="7.09855"
                           zFract="0.98012102"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.15682"
                           xFract="0.02165267"
                           y3="1.7444"
                           yFract="0.24085526"
                           z3="1.7574"
                           zFract="0.24265021"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85655"
                           xFract="0.25634019"
                           y3="7.15112"
                           yFract="0.98737954"
                           z3="1.74929"
                           zFract="0.24153044"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71821"
                           xFract="0.23723912"
                           y3="1.77585"
                           yFract="0.24519767"
                           z3="7.19197"
                           zFract="0.99301984"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07798"
                           xFract="0.01076696"
                           y3="0.03284"
                           yFract="0.00453433"
                           z3="3.46599"
                           zFract="0.47856107"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22807"
                           xFract="0.99800429"
                           y3="1.74238"
                           yFract="0.24057635"
                           z3="5.35123"
                           zFract="0.73886258"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76095"
                           xFract="0.24314037"
                           y3="0.06612"
                           yFract="0.00912941"
                           z3="5.50698"
                           zFract="0.76036752"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81943"
                           xFract="0.25121491"
                           y3="1.58231"
                           yFract="0.21847494"
                           z3="3.64815"
                           zFract="0.50371252"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22429"
                           xFract="0.03096849"
                           y3="3.67373"
                           yFract="0.50724444"
                           z3="7.21763"
                           zFract="0.9965628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.11718"
                           xFract="0.98269333"
                           y3="5.39115"
                           yFract="0.74437447"
                           z3="1.65163"
                           zFract="0.22804619"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85981"
                           xFract="0.25679031"
                           y3="3.70204"
                           yFract="0.51115329"
                           z3="1.83052"
                           zFract="0.25274614"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81844"
                           xFract="0.25107822"
                           y3="5.36575"
                           yFract="0.74086741"
                           z3="0.02718"
                           zFract="0.00375284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15889"
                           xFract="0.98845237"
                           y3="3.57659"
                           yFract="0.49383198"
                           z3="3.48553"
                           zFract="0.48125902"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15497"
                           xFract="0.98791112"
                           y3="5.38384"
                           yFract="0.74336516"
                           z3="5.45078"
                           zFract="0.75260779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83933"
                           xFract="0.25396257"
                           y3="3.48793"
                           yFract="0.4815904"
                           z3="5.45201"
                           zFract="0.75277762"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73299"
                           xFract="0.23927984"
                           y3="5.4113"
                           yFract="0.74715665"
                           z3="3.67085"
                           zFract="0.50684678"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63075"
                           xFract="0.50131004"
                           y3="0.04528"
                           yFract="0.00625196"
                           z3="0.07728"
                           zFract="0.01067031"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49383"
                           xFract="0.48240503"
                           y3="1.95533"
                           yFract="0.26997908"
                           z3="1.92133"
                           zFract="0.26528459"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56826"
                           xFract="0.76882866"
                           y3="0.07182"
                           yFract="0.00991643"
                           z3="1.80991"
                           zFract="0.24990045"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.56993"
                           xFract="0.76905924"
                           y3="1.89236"
                           yFract="0.2612846"
                           z3="0.10832"
                           zFract="0.01495611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.4915"
                           xFract="0.48208332"
                           y3="0.0330"
                           yFract="0.00455642"
                           z3="3.68068"
                           zFract="0.50820405"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79769"
                           xFract="0.52436002"
                           y3="1.79134"
                           yFract="0.24733643"
                           z3="5.55293"
                           zFract="0.76671199"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49527"
                           xFract="0.75875068"
                           y3="7.2239"
                           yFract="0.99742852"
                           z3="5.40432"
                           zFract="0.7461929"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39681"
                           xFract="0.74515597"
                           y3="1.78994"
                           yFract="0.24714312"
                           z3="3.48999"
                           zFract="0.48187483"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.48234"
                           xFract="0.48081857"
                           y3="3.51246"
                           yFract="0.48497734"
                           z3="7.15355"
                           zFract="0.98771506"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63673"
                           xFract="0.50213572"
                           y3="5.45292"
                           yFract="0.75290327"
                           z3="1.85587"
                           zFract="0.2562463"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28354"
                           xFract="0.7295164"
                           y3="3.68432"
                           yFract="0.50870663"
                           z3="1.68893"
                           zFract="0.23319633"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46372"
                           xFract="0.75439446"
                           y3="5.59547"
                           yFract="0.77258563"
                           z3="0.0341"
                           zFract="0.0047083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61969"
                           xFract="0.49978295"
                           y3="3.72818"
                           yFract="0.51476253"
                           z3="3.85627"
                           zFract="0.53244836"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61291"
                           xFract="0.49884681"
                           y3="5.42402"
                           yFract="0.74891295"
                           z3="5.56995"
                           zFract="0.769062"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46285"
                           xFract="0.75427434"
                           y3="3.60162"
                           yFract="0.49728796"
                           z3="5.59649"
                           zFract="0.77272647"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44246"
                           xFract="0.75145902"
                           y3="5.42924"
                           yFract="0.74963369"
                           z3="3.52475"
                           zFract="0.48667426"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s4;;s2;s3s11;s6s10;s13;s4s8s9;s3s11s15;;s8s11s17;s17;s17s19;s7s8s18;s4s7s15s21;s14;s6s13s18s19s21s22;s4s15s22;s3s11s12s16;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26;s15s16s23s25s29;s6s14s22s25s29s30;s10s13s14s23s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.563">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1513"
                           xFract="0.98740439"
                           y3="0.07375"
                           yFract="0.01018291"
                           z3="7.09438"
                           zFract="0.97954525"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1469"
                           xFract="0.02028298"
                           y3="1.73853"
                           yFract="0.24004477"
                           z3="1.74985"
                           zFract="0.24160776"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87253"
                           xFract="0.25854661"
                           y3="7.15208"
                           yFract="0.98751209"
                           z3="1.75125"
                           zFract="0.24180106"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7329"
                           xFract="0.23926742"
                           y3="1.77313"
                           yFract="0.24482211"
                           z3="7.20023"
                           zFract="0.99416032"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07687"
                           xFract="0.0106137"
                           y3="0.03262"
                           yFract="0.00450395"
                           z3="3.47331"
                           zFract="0.47957176"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23484"
                           xFract="0.99893904"
                           y3="1.74468"
                           yFract="0.24089392"
                           z3="5.35639"
                           zFract="0.73957504"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75732"
                           xFract="0.24263917"
                           y3="0.07041"
                           yFract="0.00972175"
                           z3="5.50612"
                           zFract="0.76024878"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81441"
                           xFract="0.25052178"
                           y3="1.56835"
                           yFract="0.21654744"
                           z3="3.64792"
                           zFract="0.50368076"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22582"
                           xFract="0.03117974"
                           y3="3.67759"
                           yFract="0.5077774"
                           z3="7.21109"
                           zFract="0.9956598"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.11788"
                           xFract="0.98278998"
                           y3="5.39579"
                           yFract="0.74501514"
                           z3="1.65187"
                           zFract="0.22807933"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86243"
                           xFract="0.25715206"
                           y3="3.69698"
                           yFract="0.51045464"
                           z3="1.83329"
                           zFract="0.25312861"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81427"
                           xFract="0.25050245"
                           y3="5.36477"
                           yFract="0.7407321"
                           z3="0.01933"
                           zFract="0.00266896"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15381"
                           xFract="0.98775096"
                           y3="3.58033"
                           yFract="0.49434838"
                           z3="3.47953"
                           zFract="0.48043058"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15861"
                           xFract="0.98841371"
                           y3="5.37716"
                           yFract="0.74244283"
                           z3="5.4637"
                           zFract="0.7543917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83675"
                           xFract="0.25360634"
                           y3="3.48234"
                           yFract="0.48081857"
                           z3="5.45868"
                           zFract="0.75369857"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74756"
                           xFract="0.24129157"
                           y3="5.42142"
                           yFract="0.74855396"
                           z3="3.66338"
                           zFract="0.50581538"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62516"
                           xFract="0.50053821"
                           y3="0.03975"
                           yFract="0.00548842"
                           z3="0.07378"
                           zFract="0.01018706"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48602"
                           xFract="0.48132668"
                           y3="1.96292"
                           yFract="0.27102706"
                           z3="1.92172"
                           zFract="0.26533844"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56594"
                           xFract="0.76850833"
                           y3="0.06397"
                           yFract="0.00883256"
                           z3="1.81148"
                           zFract="0.25011722"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.58632"
                           xFract="0.77132226"
                           y3="1.89264"
                           yFract="0.26132326"
                           z3="0.11562"
                           zFract="0.01596405"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.47798"
                           xFract="0.48021657"
                           y3="0.02931"
                           yFract="0.00404693"
                           z3="3.67988"
                           zFract="0.50809359"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79428"
                           xFract="0.52388919"
                           y3="1.79404"
                           yFract="0.24770922"
                           z3="5.55169"
                           zFract="0.76654078"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49447"
                           xFract="0.75864022"
                           y3="7.21829"
                           yFract="0.99665393"
                           z3="5.40655"
                           zFract="0.74650081"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39703"
                           xFract="0.74518635"
                           y3="1.79628"
                           yFract="0.24801851"
                           z3="3.49261"
                           zFract="0.48223658"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4843"
                           xFract="0.48108919"
                           y3="3.51881"
                           yFract="0.4858541"
                           z3="7.15169"
                           zFract="0.98745824"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62445"
                           xFract="0.50044018"
                           y3="5.44573"
                           yFract="0.75191052"
                           z3="1.85021"
                           zFract="0.25546481"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29245"
                           xFract="0.73074663"
                           y3="3.6788"
                           yFract="0.50794447"
                           z3="1.69561"
                           zFract="0.23411866"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46187"
                           xFract="0.75413903"
                           y3="5.60282"
                           yFract="0.77360047"
                           z3="0.03718"
                           zFract="0.00513357"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62679"
                           xFract="0.50076327"
                           y3="3.73498"
                           yFract="0.51570143"
                           z3="3.8456"
                           zFract="0.53097511"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61266"
                           xFract="0.49881229"
                           y3="5.43752"
                           yFract="0.75077694"
                           z3="5.57003"
                           zFract="0.76907305"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45265"
                           xFract="0.75286599"
                           y3="3.60963"
                           yFract="0.49839393"
                           z3="5.58962"
                           zFract="0.77177791"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43634"
                           xFract="0.75061401"
                           y3="5.4199"
                           yFract="0.74834409"
                           z3="3.5268"
                           zFract="0.48695731"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s4;;s2;s3s11;s6s10;s13;s4s8s9;s3s11s15;;s8s11s17;s17;s19;s7s8s18;s4s7s15s21;s14;s6s13s18s19s21s22;s4s15s22;s3s11s12s16;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26;s15s16s23s25s29;s6s14s22s25s29s30;s10s13s14s23s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.564">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15302"
                           xFract="0.98764188"
                           y3="0.0700"
                           yFract="0.00966514"
                           z3="7.09151"
                           zFract="0.97914898"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13682"
                           xFract="0.0188912"
                           y3="1.73369"
                           yFract="0.23937649"
                           z3="1.74284"
                           zFract="0.24063987"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88774"
                           xFract="0.2606467"
                           y3="7.15316"
                           yFract="0.98766121"
                           z3="1.75306"
                           zFract="0.24205098"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74828"
                           xFract="0.24139098"
                           y3="1.77024"
                           yFract="0.24442308"
                           z3="7.20887"
                           zFract="0.99535328"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07486"
                           xFract="0.01033618"
                           y3="0.03116"
                           yFract="0.00430237"
                           z3="3.48161"
                           zFract="0.48071777"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24094"
                           xFract="0.99978129"
                           y3="1.74807"
                           yFract="0.24136199"
                           z3="5.36114"
                           zFract="0.74023089"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75434"
                           xFract="0.24222771"
                           y3="0.07326"
                           yFract="0.01011526"
                           z3="5.50522"
                           zFract="0.76012451"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8092"
                           xFract="0.24980242"
                           y3="1.55746"
                           yFract="0.21504382"
                           z3="3.64766"
                           zFract="0.50364486"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22532"
                           xFract="0.0311107"
                           y3="3.68034"
                           yFract="0.5081571"
                           z3="7.20495"
                           zFract="0.99481203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.11994"
                           xFract="0.98307441"
                           y3="5.4006"
                           yFract="0.74567927"
                           z3="1.65337"
                           zFract="0.22828644"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8645"
                           xFract="0.25743788"
                           y3="3.69182"
                           yFract="0.50974218"
                           z3="1.83667"
                           zFract="0.25359529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81054"
                           xFract="0.24998744"
                           y3="5.36515"
                           yFract="0.74078457"
                           z3="0.01117"
                           zFract="0.00154228"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.14921"
                           xFract="0.98711582"
                           y3="3.58408"
                           yFract="0.49486615"
                           z3="3.4742"
                           zFract="0.47969465"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16295"
                           xFract="0.98901295"
                           y3="5.37074"
                           yFract="0.7415564"
                           z3="5.47568"
                           zFract="0.75604582"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83353"
                           xFract="0.25316174"
                           y3="3.47736"
                           yFract="0.48013096"
                           z3="5.46379"
                           zFract="0.75440413"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76188"
                           xFract="0.24326878"
                           y3="5.43131"
                           yFract="0.7499195"
                           z3="3.65618"
                           zFract="0.50482125"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61997"
                           xFract="0.49982161"
                           y3="0.03453"
                           yFract="0.00476767"
                           z3="0.07016"
                           zFract="0.00968723"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47901"
                           xFract="0.48035878"
                           y3="1.96947"
                           yFract="0.27193144"
                           z3="1.92148"
                           zFract="0.2653053"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56223"
                           xFract="0.76799607"
                           y3="0.05609"
                           yFract="0.00774454"
                           z3="1.81301"
                           zFract="0.25032848"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.60157"
                           xFract="0.77342788"
                           y3="1.89274"
                           yFract="0.26133707"
                           z3="0.12235"
                           zFract="0.01689328"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.46656"
                           xFract="0.47863977"
                           y3="0.02455"
                           yFract="0.0033897"
                           z3="3.67905"
                           zFract="0.50797899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79038"
                           xFract="0.5233507"
                           y3="1.79607"
                           yFract="0.24798951"
                           z3="5.54952"
                           zFract="0.76624116"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49273"
                           xFract="0.75839997"
                           y3="7.21289"
                           yFract="0.99590833"
                           z3="5.40783"
                           zFract="0.74667754"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39728"
                           xFract="0.74522086"
                           y3="1.80287"
                           yFract="0.24892841"
                           z3="3.49592"
                           zFract="0.4826936"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.4873"
                           xFract="0.48150341"
                           y3="3.52572"
                           yFract="0.48680819"
                           z3="7.15111"
                           zFract="0.98737816"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61235"
                           xFract="0.49876949"
                           y3="5.43875"
                           yFract="0.75094677"
                           z3="1.84446"
                           zFract="0.25467089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30175"
                           xFract="0.73203071"
                           y3="3.67308"
                           yFract="0.50715469"
                           z3="1.70262"
                           zFract="0.23508655"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45892"
                           xFract="0.75373171"
                           y3="5.60891"
                           yFract="0.77444134"
                           z3="0.03962"
                           zFract="0.00547047"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63399"
                           xFract="0.5017574"
                           y3="3.74091"
                           yFract="0.51652021"
                           z3="3.83395"
                           zFract="0.52936656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6125"
                           xFract="0.4987902"
                           y3="5.45146"
                           yFract="0.75270168"
                           z3="5.56956"
                           zFract="0.76900815"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44292"
                           xFract="0.75152254"
                           y3="3.61783"
                           yFract="0.49952613"
                           z3="5.5822"
                           zFract="0.7707534"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43038"
                           xFract="0.74979109"
                           y3="5.41104"
                           yFract="0.74712076"
                           z3="3.52963"
                           zFract="0.48734806"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1;s4s5;s2s5s7;s4;;s2;s3s11;s6s10;s13;s4s8s9;s3s11s15;;s8s11s17;s17;s19;s7s8s18;s4s7s15s21;s14;s6s13s18s19s21s22;s4s15s22;s3s11s12s16;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26;s15s16s23s25s29;s6s14s22s25s29s30;s10s13s14s23s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.565">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15588"
                           xFract="0.98803677"
                           y3="0.06557"
                           yFract="0.00905347"
                           z3="7.08993"
                           zFract="0.97893083"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12678"
                           xFract="0.01750495"
                           y3="1.72984"
                           yFract="0.23884491"
                           z3="1.73649"
                           zFract="0.2397631"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90196"
                           xFract="0.26261011"
                           y3="7.15437"
                           yFract="0.98782828"
                           z3="1.7547"
                           zFract="0.24227742"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76415"
                           xFract="0.24358221"
                           y3="1.76722"
                           yFract="0.2440061"
                           z3="7.21782"
                           zFract="0.99658903"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07191"
                           xFract="0.00992886"
                           y3="0.02847"
                           yFract="0.00393095"
                           z3="3.49076"
                           zFract="0.48198114"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00377"
                           xFract="0.00052054"
                           y3="1.75253"
                           yFract="0.2419778"
                           z3="5.36545"
                           zFract="0.74082599"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75203"
                           xFract="0.24190876"
                           y3="0.07463"
                           yFract="0.01030442"
                           z3="5.50431"
                           zFract="0.75999886"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80379"
                           xFract="0.24905544"
                           y3="1.54978"
                           yFract="0.21398341"
                           z3="3.64732"
                           zFract="0.50359792"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.22281"
                           xFract="0.03076414"
                           y3="3.68192"
                           yFract="0.50837526"
                           z3="7.19938"
                           zFract="0.99404296"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12335"
                           xFract="0.98354524"
                           y3="5.40552"
                           yFract="0.74635859"
                           z3="1.65607"
                           zFract="0.22865924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86588"
                           xFract="0.25762842"
                           y3="3.68663"
                           yFract="0.50902558"
                           z3="1.84058"
                           zFract="0.25413516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80728"
                           xFract="0.24953732"
                           y3="5.36688"
                           yFract="0.74102343"
                           z3="0.00281"
                           zFract="0.00038799"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.14518"
                           xFract="0.98655938"
                           y3="3.5878"
                           yFract="0.49537979"
                           z3="3.4696"
                           zFract="0.47905951"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16796"
                           xFract="0.98970469"
                           y3="5.36465"
                           yFract="0.74071553"
                           z3="5.48656"
                           zFract="0.75754806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82984"
                           xFract="0.25265225"
                           y3="3.47305"
                           yFract="0.47953586"
                           z3="5.46724"
                           zFract="0.75488048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77577"
                           xFract="0.24518662"
                           y3="5.4408"
                           yFract="0.75122982"
                           z3="3.64934"
                           zFract="0.50387683"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61525"
                           xFract="0.4991699"
                           y3="0.02971"
                           yFract="0.00410216"
                           z3="0.06646"
                           zFract="0.00917636"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47294"
                           xFract="0.47952068"
                           y3="1.9749"
                           yFract="0.27268118"
                           z3="1.92066"
                           zFract="0.26519208"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55716"
                           xFract="0.76729604"
                           y3="0.04827"
                           yFract="0.0066648"
                           z3="1.81457"
                           zFract="0.25054387"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.61549"
                           xFract="0.77534986"
                           y3="1.89268"
                           yFract="0.26132879"
                           z3="0.12835"
                           zFract="0.01772172"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.45746"
                           xFract="0.4773833"
                           y3="0.01877"
                           yFract="0.00259164"
                           z3="3.67821"
                           zFract="0.507863"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78607"
                           xFract="0.5227556"
                           y3="1.79744"
                           yFract="0.24817867"
                           z3="5.54648"
                           zFract="0.76582142"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49011"
                           xFract="0.75803822"
                           y3="7.2078"
                           yFract="0.99520554"
                           z3="5.40815"
                           zFract="0.74672172"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39753"
                           xFract="0.74525538"
                           y3="1.8096"
                           yFract="0.24985765"
                           z3="3.49988"
                           zFract="0.48324037"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49132"
                           xFract="0.48205846"
                           y3="3.53315"
                           yFract="0.48783408"
                           z3="7.1518"
                           zFract="0.98747343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60064"
                           xFract="0.49715265"
                           y3="5.43198"
                           yFract="0.75001201"
                           z3="1.83862"
                           zFract="0.25386454"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31133"
                           xFract="0.73335346"
                           y3="3.66727"
                           yFract="0.50635248"
                           z3="1.70987"
                           zFract="0.23608758"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45491"
                           xFract="0.75317804"
                           y3="5.61364"
                           yFract="0.77509443"
                           z3="0.04145"
                           zFract="0.00572314"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64112"
                           xFract="0.50274186"
                           y3="3.74592"
                           yFract="0.51721196"
                           z3="3.82149"
                           zFract="0.52764616"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6124"
                           xFract="0.49877639"
                           y3="5.46565"
                           yFract="0.75466094"
                           z3="5.56851"
                           zFract="0.76886318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43371"
                           xFract="0.75025088"
                           y3="3.6261"
                           yFract="0.500668"
                           z3="5.57434"
                           zFract="0.76966814"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42462"
                           xFract="0.74899579"
                           y3="5.40278"
                           yFract="0.74598027"
                           z3="3.53319"
                           zFract="0.4878396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4s5;s4s5s6;s2s5s6s7;s4s6;;s2;s3s11;s10;s13;s4s6s8s9;s3s11s15;;s8s11;s17;s19;s7s8s18;s4s7s15s21;s14;s13s18s19s21s22;s4s15s22;s3s11s12s16;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26;s15s16s23s25s29;s14s22s25s29s30;s10s13s14s23s26s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.566">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15984"
                           xFract="0.98858354"
                           y3="0.06052"
                           yFract="0.0083562"
                           z3="7.08965"
                           zFract="0.97889217"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11693"
                           xFract="0.01614492"
                           y3="1.72695"
                           yFract="0.23844588"
                           z3="1.73093"
                           zFract="0.23899541"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9150"
                           xFract="0.26441058"
                           y3="7.15576"
                           yFract="0.9880202"
                           z3="1.75614"
                           zFract="0.24247624"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78034"
                           xFract="0.24581762"
                           y3="1.76413"
                           yFract="0.24357945"
                           z3="7.22704"
                           zFract="0.99786207"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0680"
                           xFract="0.00938899"
                           y3="0.02457"
                           yFract="0.00339246"
                           z3="3.50062"
                           zFract="0.48334255"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00828"
                           xFract="0.00114325"
                           y3="1.7580"
                           yFract="0.24273306"
                           z3="5.36933"
                           zFract="0.74136171"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75038"
                           xFract="0.24168094"
                           y3="0.07457"
                           yFract="0.01029613"
                           z3="5.50345"
                           zFract="0.75988012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79819"
                           xFract="0.24828223"
                           y3="1.54539"
                           yFract="0.21337727"
                           z3="3.64686"
                           zFract="0.5035344"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.21837"
                           xFract="0.03015109"
                           y3="3.68227"
                           yFract="0.50842358"
                           z3="7.19449"
                           zFract="0.99336778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12808"
                           xFract="0.98419833"
                           y3="5.41053"
                           yFract="0.74705034"
                           z3="1.65991"
                           zFract="0.22918944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86647"
                           xFract="0.25770988"
                           y3="3.6815"
                           yFract="0.50831727"
                           z3="1.84496"
                           zFract="0.25473992"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80448"
                           xFract="0.24915071"
                           y3="5.36989"
                           yFract="0.74143903"
                           z3="7.23689"
                           zFract="0.99922209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1418"
                           xFract="0.98609269"
                           y3="3.59147"
                           yFract="0.49588652"
                           z3="3.46576"
                           zFract="0.47852931"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17358"
                           xFract="0.99048067"
                           y3="5.35895"
                           yFract="0.73992851"
                           z3="5.4962"
                           zFract="0.75887909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82582"
                           xFract="0.2520972"
                           y3="3.46942"
                           yFract="0.47903466"
                           z3="5.46897"
                           zFract="0.75511935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78905"
                           xFract="0.24702024"
                           y3="5.44978"
                           yFract="0.75246972"
                           z3="3.64295"
                           zFract="0.50299454"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61108"
                           xFract="0.49859414"
                           y3="0.02533"
                           yFract="0.0034974"
                           z3="0.06267"
                           zFract="0.00865306"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46792"
                           xFract="0.47882755"
                           y3="1.97916"
                           yFract="0.27326937"
                           z3="1.9193"
                           zFract="0.2650043"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55078"
                           xFract="0.76641513"
                           y3="0.0406"
                           yFract="0.00560578"
                           z3="1.81622"
                           zFract="0.25077169"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.62788"
                           xFract="0.77706059"
                           y3="1.89251"
                           yFract="0.26130531"
                           z3="0.13343"
                           zFract="0.01842314"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.45083"
                           xFract="0.47646787"
                           y3="0.0121"
                           yFract="0.00167069"
                           z3="3.67738"
                           zFract="0.5077484"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78141"
                           xFract="0.52211218"
                           y3="1.79817"
                           yFract="0.24827947"
                           z3="5.54263"
                           zFract="0.76528984"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48667"
                           xFract="0.75756325"
                           y3="7.20307"
                           yFract="0.99455245"
                           z3="5.40749"
                           zFract="0.74663059"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39777"
                           xFract="0.74528852"
                           y3="1.81635"
                           yFract="0.25078964"
                           z3="3.50444"
                           zFract="0.48386999"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49637"
                           xFract="0.48275574"
                           y3="3.54106"
                           yFract="0.48892624"
                           z3="7.15368"
                           zFract="0.98773301"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58948"
                           xFract="0.49561175"
                           y3="5.42539"
                           yFract="0.74910211"
                           z3="1.83271"
                           zFract="0.25304852"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32111"
                           xFract="0.73470381"
                           y3="3.66144"
                           yFract="0.50554751"
                           z3="1.71726"
                           zFract="0.23710795"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44989"
                           xFract="0.75248491"
                           y3="5.61694"
                           yFract="0.77555007"
                           z3="0.04271"
                           zFract="0.00589712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64803"
                           xFract="0.50369595"
                           y3="3.7500"
                           yFract="0.51777529"
                           z3="3.80843"
                           zFract="0.52584292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61236"
                           xFract="0.49877087"
                           y3="5.47992"
                           yFract="0.75663125"
                           z3="5.56685"
                           zFract="0.76863397"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42508"
                           xFract="0.74905931"
                           y3="3.63436"
                           yFract="0.50180849"
                           z3="5.56614"
                           zFract="0.76853594"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41914"
                           xFract="0.74823915"
                           y3="5.39523"
                           yFract="0.74493781"
                           z3="3.53742"
                           zFract="0.48842365"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4s5;s4s5s6;s2s5s6s7;s4s6;;s2;s9;s10;;s4s6s8s9s12;s3s11;;s8s11;s17;s19;s7s8s18;s4s7s15s21;s14;s13s18s19s21s22;s4s12s15s22;s3s11s16;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26s27;s12s16s23s25s29;s14s22s25s29s30;s10s13s14s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.567">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16486"
                           xFract="0.98927667"
                           y3="0.0549"
                           yFract="0.00758023"
                           z3="7.09063"
                           zFract="0.97902748"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10746"
                           xFract="0.01483737"
                           y3="1.72494"
                           yFract="0.23816835"
                           z3="1.72627"
                           zFract="0.23835199"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92669"
                           xFract="0.26602466"
                           y3="7.15736"
                           yFract="0.98824112"
                           z3="1.75738"
                           zFract="0.24264745"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79667"
                           xFract="0.24807236"
                           y3="1.76103"
                           yFract="0.24315142"
                           z3="7.23644"
                           zFract="0.99915996"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06313"
                           xFract="0.00871657"
                           y3="0.0195"
                           yFract="0.00269243"
                           z3="3.51108"
                           zFract="0.4847868"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01192"
                           xFract="0.00164584"
                           y3="1.76441"
                           yFract="0.24361811"
                           z3="5.37282"
                           zFract="0.74184359"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74937"
                           xFract="0.24154148"
                           y3="0.07312"
                           yFract="0.01009593"
                           z3="5.50265"
                           zFract="0.75976966"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79244"
                           xFract="0.24748831"
                           y3="1.54427"
                           yFract="0.21322263"
                           z3="3.64625"
                           zFract="0.50345018"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.2121"
                           xFract="0.02928537"
                           y3="3.68138"
                           yFract="0.5083007"
                           z3="7.19041"
                           zFract="0.99280444"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13405"
                           xFract="0.98502262"
                           y3="5.41558"
                           yFract="0.74774761"
                           z3="1.6648"
                           zFract="0.22986462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86616"
                           xFract="0.25766708"
                           y3="3.67648"
                           yFract="0.50762414"
                           z3="1.8497"
                           zFract="0.25539439"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80215"
                           xFract="0.248829"
                           y3="5.3741"
                           yFract="0.74202032"
                           z3="7.22845"
                           zFract="0.99805675"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13914"
                           xFract="0.98572542"
                           y3="3.5951"
                           yFract="0.49638772"
                           z3="3.46272"
                           zFract="0.47810957"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17974"
                           xFract="0.9913312"
                           y3="5.35371"
                           yFract="0.73920501"
                           z3="5.5045"
                           zFract="0.7600251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82161"
                           xFract="0.25151591"
                           y3="3.4665"
                           yFract="0.47863148"
                           z3="5.46897"
                           zFract="0.75511935"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80157"
                           xFract="0.24874892"
                           y3="5.45813"
                           yFract="0.75362263"
                           z3="3.63705"
                           zFract="0.5021799"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60753"
                           xFract="0.49810398"
                           y3="0.02144"
                           yFract="0.00296029"
                           z3="0.0588"
                           zFract="0.00811872"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46405"
                           xFract="0.4782932"
                           y3="1.98221"
                           yFract="0.2736905"
                           z3="1.91746"
                           zFract="0.26475024"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54314"
                           xFract="0.76536025"
                           y3="0.03316"
                           yFract="0.00457851"
                           z3="1.8180"
                           zFract="0.25101746"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.63857"
                           xFract="0.7785366"
                           y3="1.89223"
                           yFract="0.26126665"
                           z3="0.13748"
                           zFract="0.01898233"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.44675"
                           xFract="0.47590453"
                           y3="0.00465"
                           yFract="0.00064204"
                           z3="3.67659"
                           zFract="0.50763933"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77647"
                           xFract="0.5214301"
                           y3="1.79831"
                           yFract="0.2482988"
                           z3="5.53804"
                           zFract="0.76465608"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48251"
                           xFract="0.75698886"
                           y3="7.1988"
                           yFract="0.99396288"
                           z3="5.4059"
                           zFract="0.74641106"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39797"
                           xFract="0.74531614"
                           y3="1.8230"
                           yFract="0.25170783"
                           z3="3.50956"
                           zFract="0.48457692"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50238"
                           xFract="0.48358556"
                           y3="3.5494"
                           yFract="0.49007777"
                           z3="7.15667"
                           zFract="0.98814585"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57905"
                           xFract="0.49417165"
                           y3="5.41895"
                           yFract="0.74821292"
                           z3="1.82671"
                           zFract="0.25222008"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33099"
                           xFract="0.73606798"
                           y3="3.65568"
                           yFract="0.50475221"
                           z3="1.72468"
                           zFract="0.23813245"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44396"
                           xFract="0.75166613"
                           y3="5.61878"
                           yFract="0.77580413"
                           z3="0.04347"
                           zFract="0.00600205"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65457"
                           xFract="0.50459895"
                           y3="3.75311"
                           yFract="0.5182047"
                           z3="3.79493"
                           zFract="0.52397893"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61234"
                           xFract="0.49876811"
                           y3="5.49409"
                           yFract="0.75858775"
                           z3="5.56457"
                           zFract="0.76831917"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41705"
                           xFract="0.74795058"
                           y3="3.64255"
                           yFract="0.50293931"
                           z3="5.55767"
                           zFract="0.76736646"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41398"
                           xFract="0.74752669"
                           y3="5.38848"
                           yFract="0.74400582"
                           z3="3.54227"
                           zFract="0.48909331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4s5;s4s5s6;s2s5s6s7;s4s6;;s2;s9;s10;;s4s6s8s9s12;s3s11;;s8s11;s17;s19;s7s8s18;s4s7s15s21;s14;s13s18s19s21s22;s4s12s15s22;s3s11s16;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26s27;s12s16s23s25s29;s14s22s25s29s30;s10s13s14s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.568">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17084"
                           xFract="0.99010235"
                           y3="0.04878"
                           yFract="0.00673522"
                           z3="7.09281"
                           zFract="0.97932848"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09848"
                           xFract="0.01359747"
                           y3="1.72373"
                           yFract="0.23800128"
                           z3="1.72261"
                           zFract="0.23784664"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9369"
                           xFract="0.26743439"
                           y3="7.15919"
                           yFract="0.98849379"
                           z3="1.75843"
                           zFract="0.24279243"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81297"
                           xFract="0.25032295"
                           y3="1.75799"
                           yFract="0.24273168"
                           z3="0.00341"
                           zFract="0.00047083"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05734"
                           xFract="0.00791713"
                           y3="0.01333"
                           yFract="0.00184052"
                           z3="3.52203"
                           zFract="0.4862987"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01465"
                           xFract="0.00202278"
                           y3="1.77165"
                           yFract="0.24461776"
                           z3="5.37595"
                           zFract="0.74227576"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74896"
                           xFract="0.24148487"
                           y3="0.07037"
                           yFract="0.00971623"
                           z3="5.50193"
                           zFract="0.75967025"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78657"
                           xFract="0.24667782"
                           y3="1.54633"
                           yFract="0.21350706"
                           z3="3.64547"
                           zFract="0.50334248"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.20414"
                           xFract="0.02818631"
                           y3="3.67927"
                           yFract="0.50800936"
                           z3="7.18723"
                           zFract="0.99236537"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1412"
                           xFract="0.98600985"
                           y3="5.42064"
                           yFract="0.74844626"
                           z3="1.67064"
                           zFract="0.23067096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86488"
                           xFract="0.25749034"
                           y3="3.67162"
                           yFract="0.5069531"
                           z3="1.85474"
                           zFract="0.25609028"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80025"
                           xFract="0.24856666"
                           y3="5.37937"
                           yFract="0.74274797"
                           z3="7.2201"
                           zFract="0.99690384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13727"
                           xFract="0.98546722"
                           y3="3.59865"
                           yFract="0.49687788"
                           z3="3.46049"
                           zFract="0.47780166"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18637"
                           xFract="0.99224663"
                           y3="5.34898"
                           yFract="0.73855192"
                           z3="5.51136"
                           zFract="0.76097228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81737"
                           xFract="0.25093048"
                           y3="3.46431"
                           yFract="0.4783291"
                           z3="5.4673"
                           zFract="0.75488877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81323"
                           xFract="0.25035885"
                           y3="5.46575"
                           yFract="0.75467475"
                           z3="3.6317"
                           zFract="0.50144121"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60463"
                           xFract="0.49770356"
                           y3="0.01809"
                           yFract="0.00249775"
                           z3="0.05488"
                           zFract="0.00757747"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46142"
                           xFract="0.47793007"
                           y3="1.98403"
                           yFract="0.27394179"
                           z3="1.9152"
                           zFract="0.2644382"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53431"
                           xFract="0.76414106"
                           y3="0.02601"
                           yFract="0.00359129"
                           z3="1.81997"
                           zFract="0.25128947"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.64745"
                           xFract="0.77976269"
                           y3="1.89185"
                           yFract="0.26121418"
                           z3="0.14035"
                           zFract="0.0193786"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.44526"
                           xFract="0.4756988"
                           y3="7.23914"
                           yFract="0.99953276"
                           z3="3.67583"
                           zFract="0.50753439"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77129"
                           xFract="0.52071488"
                           y3="1.7979"
                           yFract="0.24824219"
                           z3="5.53277"
                           zFract="0.76392843"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47773"
                           xFract="0.75632887"
                           y3="7.19502"
                           yFract="0.99344096"
                           z3="5.40342"
                           zFract="0.74606864"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39812"
                           xFract="0.74533685"
                           y3="1.82947"
                           yFract="0.25260117"
                           z3="3.5152"
                           zFract="0.48535566"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50931"
                           xFract="0.48454241"
                           y3="3.55813"
                           yFract="0.49128315"
                           z3="7.16067"
                           zFract="0.98869814"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56947"
                           xFract="0.4928489"
                           y3="5.41265"
                           yFract="0.74734305"
                           z3="1.82064"
                           zFract="0.25138198"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34091"
                           xFract="0.73743767"
                           y3="3.65006"
                           yFract="0.50397624"
                           z3="1.73205"
                           zFract="0.23915005"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43723"
                           xFract="0.7507369"
                           y3="5.61912"
                           yFract="0.77585107"
                           z3="0.04378"
                           zFract="0.00604485"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66064"
                           xFract="0.50543705"
                           y3="3.75524"
                           yFract="0.5184988"
                           z3="3.78114"
                           zFract="0.5220749"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61232"
                           xFract="0.49876535"
                           y3="5.50798"
                           yFract="0.76050559"
                           z3="5.56163"
                           zFract="0.76791323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40966"
                           xFract="0.74693021"
                           y3="3.65058"
                           yFract="0.50404804"
                           z3="5.54901"
                           zFract="0.76617074"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4092"
                           xFract="0.7468667"
                           y3="5.38262"
                           yFract="0.74319671"
                           z3="3.54764"
                           zFract="0.48983476"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s5s6;s2s5s6s7;s6;;s2s4;s9;s10;;s6s8s9s12;s3s11;s4;s4s8s11;s17;s19;s3s16;s7s15;s14s21;s13s18s19s22;s12s15s22;s3s11s16s21;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s14s22s25s29s30;s10s13s14s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.569">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17769"
                           xFract="0.99104815"
                           y3="0.04224"
                           yFract="0.00583222"
                           z3="7.09614"
                           zFract="0.97978826"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09013"
                           xFract="0.01244456"
                           y3="1.72324"
                           yFract="0.23793363"
                           z3="1.72004"
                           zFract="0.23749179"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94553"
                           xFract="0.26862597"
                           y3="7.16129"
                           yFract="0.98878374"
                           z3="1.75931"
                           zFract="0.24291393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82908"
                           xFract="0.25254732"
                           y3="1.75507"
                           yFract="0.2423285"
                           z3="0.01292"
                           zFract="0.00178391"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05069"
                           xFract="0.00699894"
                           y3="0.00616"
                           yFract="0.00085053"
                           z3="3.53337"
                           zFract="0.48786445"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01646"
                           xFract="0.00227269"
                           y3="1.77962"
                           yFract="0.24571821"
                           z3="5.37876"
                           zFract="0.74266375"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74913"
                           xFract="0.24150835"
                           y3="0.06645"
                           yFract="0.00917498"
                           z3="5.50126"
                           zFract="0.75957774"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78064"
                           xFract="0.24585904"
                           y3="1.5514"
                           yFract="0.21420709"
                           z3="3.64449"
                           zFract="0.50320717"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.19466"
                           xFract="0.02687737"
                           y3="3.67598"
                           yFract="0.5075551"
                           z3="7.18501"
                           zFract="0.99205885"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14941"
                           xFract="0.98714343"
                           y3="5.42569"
                           yFract="0.74914353"
                           z3="1.67734"
                           zFract="0.23159606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86257"
                           xFract="0.25717139"
                           y3="3.66698"
                           yFract="0.50631244"
                           z3="1.85998"
                           zFract="0.25681378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79875"
                           xFract="0.24835955"
                           y3="5.38557"
                           yFract="0.74360403"
                           z3="7.21192"
                           zFract="0.9957744"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13622"
                           xFract="0.98532224"
                           y3="3.60214"
                           yFract="0.49735976"
                           z3="3.45911"
                           zFract="0.47761112"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19339"
                           xFract="0.9932159"
                           y3="5.3448"
                           yFract="0.73797477"
                           z3="5.51673"
                           zFract="0.76171373"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81321"
                           xFract="0.25035609"
                           y3="3.46284"
                           yFract="0.47812613"
                           z3="5.46402"
                           zFract="0.75443588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82389"
                           xFract="0.25183072"
                           y3="5.47255"
                           yFract="0.75561365"
                           z3="3.62694"
                           zFract="0.50078398"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60243"
                           xFract="0.4973998"
                           y3="0.0153"
                           yFract="0.00211252"
                           z3="0.05093"
                           zFract="0.00703208"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46009"
                           xFract="0.47774643"
                           y3="1.98459"
                           yFract="0.27401911"
                           z3="1.91257"
                           zFract="0.26407507"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52438"
                           xFract="0.76277"
                           y3="0.0192"
                           yFract="0.00265101"
                           z3="1.82215"
                           zFract="0.25159047"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.6544"
                           xFract="0.7807223"
                           y3="1.89136"
                           yFract="0.26114653"
                           z3="0.14195"
                           zFract="0.01959952"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.44632"
                           xFract="0.47584516"
                           y3="7.23071"
                           yFract="0.9983688"
                           z3="3.67511"
                           zFract="0.50743498"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76592"
                           xFract="0.51997342"
                           y3="1.79703"
                           yFract="0.24812206"
                           z3="5.52691"
                           zFract="0.76311932"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47247"
                           xFract="0.7556026"
                           y3="7.19179"
                           yFract="0.99299498"
                           z3="5.40013"
                           zFract="0.74561437"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39823"
                           xFract="0.74535203"
                           y3="1.83566"
                           yFract="0.25345584"
                           z3="3.5213"
                           zFract="0.48619791"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51706"
                           xFract="0.48561247"
                           y3="3.56718"
                           yFract="0.49253271"
                           z3="7.16556"
                           zFract="0.98937332"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56087"
                           xFract="0.49166147"
                           y3="5.40648"
                           yFract="0.74649114"
                           z3="1.81449"
                           zFract="0.25053283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3508"
                           xFract="0.73880321"
                           y3="3.64465"
                           yFract="0.50322926"
                           z3="1.7393"
                           zFract="0.24015109"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42982"
                           xFract="0.74971377"
                           y3="5.61798"
                           yFract="0.77569367"
                           z3="0.04369"
                           zFract="0.00603243"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66611"
                           xFract="0.50619232"
                           y3="3.75638"
                           yFract="0.5186562"
                           z3="3.7672"
                           zFract="0.52015016"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61228"
                           xFract="0.49875982"
                           y3="5.52143"
                           yFract="0.76236268"
                           z3="5.55804"
                           zFract="0.76741755"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40291"
                           xFract="0.74599822"
                           y3="3.65839"
                           yFract="0.50512639"
                           z3="5.54025"
                           zFract="0.76496122"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40484"
                           xFract="0.7462647"
                           y3="5.37772"
                           yFract="0.74252015"
                           z3="3.55348"
                           zFract="0.49064111"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s2;s5;s5s6;s2s5s6s7;s6;;s2s4;s9;s10;;s6s8s9s12;s3s11;s4;s4s8s11;s17;s19;s3s16;s7s15;s14s21;s13s18s19s22;s12s15s22;s3s11s16s21;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s14s22s25s29s30;s10s13s14s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.570">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18529"
                           xFract="0.99209751"
                           y3="0.03533"
                           yFract="0.00487813"
                           z3="7.10053"
                           zFract="0.9803944"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08252"
                           xFract="0.01139382"
                           y3="1.72338"
                           yFract="0.23795296"
                           z3="1.71863"
                           zFract="0.23729711"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9525"
                           xFract="0.26958834"
                           y3="7.16368"
                           yFract="0.98911374"
                           z3="1.76004"
                           zFract="0.24301473"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84484"
                           xFract="0.25472335"
                           y3="1.75236"
                           yFract="0.24195432"
                           z3="0.02232"
                           zFract="0.0030818"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04325"
                           xFract="0.00597168"
                           y3="7.24063"
                           yFract="0.99973849"
                           z3="3.54499"
                           zFract="0.48946886"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01736"
                           xFract="0.00239695"
                           y3="1.78816"
                           yFract="0.24689735"
                           z3="5.38129"
                           zFract="0.74301307"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74982"
                           xFract="0.24160362"
                           y3="0.0615"
                           yFract="0.00849151"
                           z3="5.50062"
                           zFract="0.75948937"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77471"
                           xFract="0.24504026"
                           y3="1.55925"
                           yFract="0.21529097"
                           z3="3.64333"
                           zFract="0.503047"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.18383"
                           xFract="0.02538204"
                           y3="3.6716"
                           yFract="0.50695034"
                           z3="7.1838"
                           zFract="0.99189178"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15857"
                           xFract="0.98840818"
                           y3="5.43071"
                           yFract="0.74983666"
                           z3="1.68477"
                           zFract="0.23262194"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85923"
                           xFract="0.25671023"
                           y3="3.66257"
                           yFract="0.50570354"
                           z3="1.86535"
                           zFract="0.25755524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79761"
                           xFract="0.24820215"
                           y3="5.39252"
                           yFract="0.74456364"
                           z3="7.20399"
                           zFract="0.99467948"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13603"
                           xFract="0.98529601"
                           y3="3.60555"
                           yFract="0.49783059"
                           z3="3.4586"
                           zFract="0.4775407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20072"
                           xFract="0.99422798"
                           y3="5.34121"
                           yFract="0.73747909"
                           z3="5.52056"
                           zFract="0.76224256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80925"
                           xFract="0.24980932"
                           y3="3.46211"
                           yFract="0.47802534"
                           z3="5.45927"
                           zFract="0.75378004"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83346"
                           xFract="0.25315208"
                           y3="5.47845"
                           yFract="0.75642828"
                           z3="3.62281"
                           zFract="0.50021374"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60098"
                           xFract="0.4971996"
                           y3="0.0131"
                           yFract="0.00180876"
                           z3="0.04696"
                           zFract="0.00648393"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46011"
                           xFract="0.47774919"
                           y3="1.98391"
                           yFract="0.27392522"
                           z3="1.90965"
                           zFract="0.26367189"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51343"
                           xFract="0.76125809"
                           y3="0.01279"
                           yFract="0.00176596"
                           z3="1.82458"
                           zFract="0.25192599"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.65935"
                           xFract="0.78140576"
                           y3="1.89074"
                           yFract="0.26106092"
                           z3="0.1422"
                           zFract="0.01963404"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.44985"
                           xFract="0.47633256"
                           y3="7.2221"
                           yFract="0.99717999"
                           z3="3.67441"
                           zFract="0.50733833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76038"
                           xFract="0.5192085"
                           y3="1.79575"
                           yFract="0.24794533"
                           z3="5.52051"
                           zFract="0.76223565"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46685"
                           xFract="0.75482663"
                           y3="7.18915"
                           yFract="0.99263047"
                           z3="5.39613"
                           zFract="0.74506208"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39829"
                           xFract="0.74536032"
                           y3="1.84149"
                           yFract="0.25426081"
                           z3="3.52782"
                           zFract="0.48709814"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52553"
                           xFract="0.48678196"
                           y3="3.5765"
                           yFract="0.49381956"
                           z3="7.17121"
                           zFract="0.99015343"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55334"
                           xFract="0.49062178"
                           y3="5.40041"
                           yFract="0.74565303"
                           z3="1.80825"
                           zFract="0.24967125"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3606"
                           xFract="0.74015633"
                           y3="3.6395"
                           yFract="0.50251818"
                           z3="1.74633"
                           zFract="0.24112174"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42189"
                           xFract="0.74861885"
                           y3="5.61538"
                           yFract="0.77533468"
                           z3="0.04327"
                           zFract="0.00597444"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67088"
                           xFract="0.50685093"
                           y3="3.75652"
                           yFract="0.51867553"
                           z3="3.75325"
                           zFract="0.51822403"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61218"
                           xFract="0.49874602"
                           y3="5.53427"
                           yFract="0.76413554"
                           z3="5.55378"
                           zFract="0.76682935"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3968"
                           xFract="0.74515459"
                           y3="3.66592"
                           yFract="0.50616608"
                           z3="5.53144"
                           zFract="0.76374479"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40094"
                           xFract="0.74572621"
                           y3="5.37384"
                           yFract="0.74198442"
                           z3="3.5597"
                           zFract="0.49149992"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s6;;s2s4;s9;s10;;s6s8s9s12;s3s5s11;s4;s4s8s11;s17;s19;s3s16;s7s15;s14s21;s13s18s19s22;s12s15s22;s3s11s16s21;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s14s22s25s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.571">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1935"
                           xFract="0.99323109"
                           y3="0.02816"
                           yFract="0.00388815"
                           z3="7.10591"
                           zFract="0.98113724"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07574"
                           xFract="0.01045768"
                           y3="1.72406"
                           yFract="0.23804685"
                           z3="1.71844"
                           zFract="0.23727087"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95778"
                           xFract="0.27031736"
                           y3="7.16637"
                           yFract="0.98948516"
                           z3="1.76065"
                           zFract="0.24309895"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86009"
                           xFract="0.25682897"
                           y3="1.74993"
                           yFract="0.24161881"
                           z3="0.0315"
                           zFract="0.00434931"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03512"
                           xFract="0.00484914"
                           y3="7.23183"
                           yFract="0.99852344"
                           z3="3.5568"
                           zFract="0.49109951"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01735"
                           xFract="0.00239557"
                           y3="1.79714"
                           yFract="0.24813725"
                           z3="5.38358"
                           zFract="0.74332926"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75098"
                           xFract="0.24176378"
                           y3="0.05567"
                           yFract="0.00768655"
                           z3="5.49995"
                           zFract="0.75939686"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76884"
                           xFract="0.24422977"
                           y3="1.56963"
                           yFract="0.21672417"
                           z3="3.64197"
                           zFract="0.50285922"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.17185"
                           xFract="0.02372792"
                           y3="3.66623"
                           yFract="0.50620889"
                           z3="7.18362"
                           zFract="0.99186692"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16854"
                           xFract="0.98978478"
                           y3="5.43568"
                           yFract="0.75052288"
                           z3="1.69282"
                           zFract="0.23373343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85483"
                           xFract="0.25610271"
                           y3="3.65842"
                           yFract="0.50513053"
                           z3="1.87075"
                           zFract="0.25830084"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79679"
                           xFract="0.24808893"
                           y3="5.40005"
                           yFract="0.74560333"
                           z3="7.1964"
                           zFract="0.9936315"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13672"
                           xFract="0.98539128"
                           y3="3.60887"
                           yFract="0.49828899"
                           z3="3.45898"
                           zFract="0.47759317"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20827"
                           xFract="0.99527043"
                           y3="5.33823"
                           yFract="0.73706763"
                           z3="5.52286"
                           zFract="0.76256012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80559"
                           xFract="0.24930397"
                           y3="3.46212"
                           yFract="0.47802672"
                           z3="5.45319"
                           zFract="0.75294055"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84186"
                           xFract="0.25431189"
                           y3="5.48338"
                           yFract="0.75710899"
                           z3="3.61931"
                           zFract="0.49973048"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6003"
                           xFract="0.49710571"
                           y3="0.01151"
                           yFract="0.00158922"
                           z3="0.0430"
                           zFract="0.00593716"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46153"
                           xFract="0.47794526"
                           y3="1.98202"
                           yFract="0.27366426"
                           z3="1.9065"
                           zFract="0.26323696"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50157"
                           xFract="0.75962054"
                           y3="0.00681"
                           yFract="0.00094028"
                           z3="1.82725"
                           zFract="0.25229464"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66222"
                           xFract="0.78180203"
                           y3="1.88995"
                           yFract="0.26095184"
                           z3="0.14104"
                           zFract="0.01947387"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.45573"
                           xFract="0.47714443"
                           y3="7.21352"
                           yFract="0.99599532"
                           z3="3.67369"
                           zFract="0.50723891"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7547"
                           xFract="0.51842424"
                           y3="1.79415"
                           yFract="0.24772441"
                           z3="5.51368"
                           zFract="0.76129261"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46101"
                           xFract="0.75402028"
                           y3="7.18713"
                           yFract="0.99235156"
                           z3="5.39153"
                           zFract="0.74442694"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3983"
                           xFract="0.7453617"
                           y3="1.84689"
                           yFract="0.2550064"
                           z3="3.53471"
                           zFract="0.48804947"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53463"
                           xFract="0.48803842"
                           y3="3.58602"
                           yFract="0.49513402"
                           z3="7.17748"
                           zFract="0.99101915"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54695"
                           xFract="0.48973949"
                           y3="5.39447"
                           yFract="0.74483288"
                           z3="1.80195"
                           zFract="0.24880138"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37026"
                           xFract="0.74149012"
                           y3="3.63467"
                           yFract="0.50185129"
                           z3="1.75308"
                           zFract="0.24205374"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41359"
                           xFract="0.74747284"
                           y3="5.61134"
                           yFract="0.77477686"
                           z3="0.04257"
                           zFract="0.00587779"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67487"
                           xFract="0.50740184"
                           y3="3.75568"
                           yFract="0.51855955"
                           z3="3.73939"
                           zFract="0.51631034"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61201"
                           xFract="0.49872254"
                           y3="5.54633"
                           yFract="0.76580071"
                           z3="5.54888"
                           zFract="0.76615279"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39133"
                           xFract="0.74439933"
                           y3="3.67313"
                           yFract="0.50716159"
                           z3="5.52265"
                           zFract="0.76253113"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39754"
                           xFract="0.74525676"
                           y3="5.3710"
                           yFract="0.7415923"
                           z3="3.56624"
                           zFract="0.49240292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s6;;s2s4;s9;s10;;s6s8s9s12;s3s5s11;s4;s4s8s11;s17;s19;s3s16;s7s15;s14s21;s13s18s19s22;s12s15s22;s3s11s16s21;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s14s22s25s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.572">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20218"
                           xFract="0.99442957"
                           y3="0.0208"
                           yFract="0.00287193"
                           z3="7.11217"
                           zFract="0.98200158"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06981"
                           xFract="0.0096389"
                           y3="1.72519"
                           yFract="0.23820287"
                           z3="1.71947"
                           zFract="0.23741309"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96135"
                           xFract="0.27081029"
                           y3="7.16936"
                           yFract="0.989898"
                           z3="1.7612"
                           zFract="0.24317489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87469"
                           xFract="0.25884484"
                           y3="1.74786"
                           yFract="0.24133299"
                           z3="0.04035"
                           zFract="0.00557126"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02642"
                           xFract="0.0036479"
                           y3="7.22243"
                           yFract="0.99722555"
                           z3="3.56871"
                           zFract="0.49274397"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01648"
                           xFract="0.00227545"
                           y3="1.8064"
                           yFract="0.24941581"
                           z3="5.38568"
                           zFract="0.74361921"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75254"
                           xFract="0.24197918"
                           y3="0.04916"
                           yFract="0.00678769"
                           z3="5.4992"
                           zFract="0.75929331"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76311"
                           xFract="0.24343861"
                           y3="1.58222"
                           yFract="0.21846251"
                           z3="3.64044"
                           zFract="0.50264797"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.15895"
                           xFract="0.02194677"
                           y3="3.66001"
                           yFract="0.50535007"
                           z3="7.18446"
                           zFract="0.99198291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17919"
                           xFract="0.99125526"
                           y3="5.44058"
                           yFract="0.75119944"
                           z3="1.70137"
                           zFract="0.23491396"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84943"
                           xFract="0.25535711"
                           y3="3.65452"
                           yFract="0.50459205"
                           z3="1.87611"
                           zFract="0.25904091"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79623"
                           xFract="0.2480116"
                           y3="5.40796"
                           yFract="0.74669549"
                           z3="7.18922"
                           zFract="0.99264013"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.13828"
                           xFract="0.98560668"
                           y3="3.61209"
                           yFract="0.49873359"
                           z3="3.46027"
                           zFract="0.47777129"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21595"
                           xFract="0.99633084"
                           y3="5.33588"
                           yFract="0.73674316"
                           z3="5.52363"
                           zFract="0.76266644"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80232"
                           xFract="0.24885247"
                           y3="3.46286"
                           yFract="0.4781289"
                           z3="5.44595"
                           zFract="0.7519409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84901"
                           xFract="0.25529912"
                           y3="5.4873"
                           yFract="0.75765023"
                           z3="3.61647"
                           zFract="0.49933835"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6004"
                           xFract="0.49711951"
                           y3="0.01053"
                           yFract="0.00145391"
                           z3="0.03909"
                           zFract="0.00539729"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46434"
                           xFract="0.47833324"
                           y3="1.97895"
                           yFract="0.27324038"
                           z3="1.90319"
                           zFract="0.26277994"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48894"
                           xFract="0.75787667"
                           y3="0.0013"
                           yFract="0.0001795"
                           z3="1.83017"
                           zFract="0.25269782"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66301"
                           xFract="0.78191111"
                           y3="1.88894"
                           yFract="0.26081239"
                           z3="0.13847"
                           zFract="0.01911903"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.46379"
                           xFract="0.4782573"
                           y3="7.20522"
                           yFract="0.99484931"
                           z3="3.67293"
                           zFract="0.50713398"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74889"
                           xFract="0.51762203"
                           y3="1.79232"
                           yFract="0.24747174"
                           z3="5.50647"
                           zFract="0.7602971"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4551"
                           xFract="0.75320427"
                           y3="7.18576"
                           yFract="0.9921624"
                           z3="5.38645"
                           zFract="0.74372553"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39828"
                           xFract="0.74535894"
                           y3="1.8518"
                           yFract="0.25568434"
                           z3="3.5419"
                           zFract="0.48904222"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54423"
                           xFract="0.48936393"
                           y3="3.59567"
                           yFract="0.49646643"
                           z3="7.18423"
                           zFract="0.99195115"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54173"
                           xFract="0.48901875"
                           y3="5.38866"
                           yFract="0.74403067"
                           z3="1.7956"
                           zFract="0.24792462"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37973"
                           xFract="0.74279768"
                           y3="3.63022"
                           yFract="0.50123686"
                           z3="1.75949"
                           zFract="0.24293879"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40509"
                           xFract="0.74629922"
                           y3="5.60593"
                           yFract="0.77402988"
                           z3="0.04166"
                           zFract="0.00575214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6780"
                           xFract="0.50783401"
                           y3="3.75386"
                           yFract="0.51830826"
                           z3="3.72574"
                           zFract="0.51442563"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61176"
                           xFract="0.49868803"
                           y3="5.55744"
                           yFract="0.7673347"
                           z3="5.54335"
                           zFract="0.76538925"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38649"
                           xFract="0.74373105"
                           y3="3.67996"
                           yFract="0.50810463"
                           z3="5.51395"
                           zFract="0.76132989"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39468"
                           xFract="0.74486187"
                           y3="5.36922"
                           yFract="0.74134653"
                           z3="3.57299"
                           zFract="0.49333492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s6;;s2s4;s9;s10;s13;s6s8s9s12;s3s5s11;s4;s4s8s11;s17;s19;s3s16;s7s15;s14s21;s13s18s19s22;s12s15s22;s3s11s16s21;s10s13s18s20s24s26;s10s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s14s22s24s25s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.573">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21116"
                           xFract="0.99566947"
                           y3="0.01334"
                           yFract="0.0018419"
                           z3="7.11922"
                           zFract="0.982975"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06477"
                           xFract="0.00894301"
                           y3="1.72669"
                           yFract="0.23840998"
                           z3="1.72173"
                           zFract="0.23772514"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96323"
                           xFract="0.27106986"
                           y3="7.17264"
                           yFract="0.99035088"
                           z3="1.76173"
                           zFract="0.24324807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88848"
                           xFract="0.26074888"
                           y3="1.74624"
                           yFract="0.24110931"
                           z3="0.04873"
                           zFract="0.00672832"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01729"
                           xFract="0.00238729"
                           y3="7.2126"
                           yFract="0.99586829"
                           z3="3.58061"
                           zFract="0.49438704"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01479"
                           xFract="0.00204211"
                           y3="1.81578"
                           yFract="0.25071094"
                           z3="5.38761"
                           zFract="0.7438857"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75444"
                           xFract="0.24224152"
                           y3="0.04216"
                           yFract="0.00582118"
                           z3="5.49831"
                           zFract="0.75917042"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75757"
                           xFract="0.24267369"
                           y3="1.59669"
                           yFract="0.22046044"
                           z3="3.63875"
                           zFract="0.50241463"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.14535"
                           xFract="0.02006897"
                           y3="3.65309"
                           yFract="0.5043946"
                           z3="7.18629"
                           zFract="0.99223558"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19036"
                           xFract="0.99279754"
                           y3="5.44538"
                           yFract="0.7518622"
                           z3="1.7103"
                           zFract="0.23614696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84307"
                           xFract="0.25447896"
                           y3="3.65089"
                           yFract="0.50409084"
                           z3="1.88135"
                           zFract="0.25976441"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79591"
                           xFract="0.24796742"
                           y3="5.41605"
                           yFract="0.7478125"
                           z3="7.18252"
                           zFract="0.99171504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.14072"
                           xFract="0.98594357"
                           y3="3.61523"
                           yFract="0.49916714"
                           z3="3.46247"
                           zFract="0.47807505"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22366"
                           xFract="0.99739538"
                           y3="5.33414"
                           yFract="0.73650291"
                           z3="5.52292"
                           zFract="0.76256841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7995"
                           xFract="0.2484631"
                           y3="3.46433"
                           yFract="0.47833186"
                           z3="5.43774"
                           zFract="0.75080732"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85488"
                           xFract="0.25610961"
                           y3="5.49017"
                           yFract="0.7580465"
                           z3="3.61427"
                           zFract="0.49903459"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60129"
                           xFract="0.4972424"
                           y3="0.01017"
                           yFract="0.00140421"
                           z3="0.03527"
                           zFract="0.00486985"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.46854"
                           xFract="0.47891315"
                           y3="1.97477"
                           yFract="0.27266323"
                           z3="1.89977"
                           zFract="0.26230773"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47566"
                           xFract="0.75604306"
                           y3="7.23881"
                           yFract="0.9994872"
                           z3="1.83332"
                           zFract="0.25313275"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.66172"
                           xFract="0.781733"
                           y3="1.88766"
                           yFract="0.26063566"
                           z3="0.1345"
                           zFract="0.01857087"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.47383"
                           xFract="0.47964356"
                           y3="7.1974"
                           yFract="0.99376958"
                           z3="3.67208"
                           zFract="0.50701661"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74299"
                           xFract="0.5168074"
                           y3="1.79032"
                           yFract="0.24719559"
                           z3="5.49899"
                           zFract="0.75926431"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44925"
                           xFract="0.75239654"
                           y3="7.18505"
                           yFract="0.99206437"
                           z3="5.38102"
                           zFract="0.74297579"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39823"
                           xFract="0.74535203"
                           y3="1.85616"
                           yFract="0.25628634"
                           z3="3.54935"
                           zFract="0.49007086"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5542"
                           xFract="0.49074052"
                           y3="3.60534"
                           yFract="0.4978016"
                           z3="7.19131"
                           zFract="0.99292871"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53769"
                           xFract="0.48846093"
                           y3="5.3830"
                           yFract="0.74324918"
                           z3="1.78924"
                           zFract="0.24704647"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38896"
                           xFract="0.74407209"
                           y3="3.62618"
                           yFract="0.50067905"
                           z3="1.76549"
                           zFract="0.24376723"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39657"
                           xFract="0.74512283"
                           y3="5.59923"
                           yFract="0.77310479"
                           z3="0.04056"
                           zFract="0.00560026"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68024"
                           xFract="0.50814329"
                           y3="3.75109"
                           yFract="0.51792579"
                           z3="3.71239"
                           zFract="0.51258235"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6114"
                           xFract="0.49863832"
                           y3="5.56744"
                           yFract="0.76871544"
                           z3="5.53724"
                           zFract="0.76454562"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38227"
                           xFract="0.74314838"
                           y3="3.68637"
                           yFract="0.50898968"
                           z3="5.50542"
                           zFract="0.76015212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39237"
                           xFract="0.74454292"
                           y3="5.36851"
                           yFract="0.74124849"
                           z3="3.57987"
                           zFract="0.49428487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s6;;s2s4;s9;s10;s13;s6s8s9s12;s3s5s11;s4;s4s8s11;s10;;s3s16;s7s15;s14s21;s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s14s22s24s25s29s30;s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.574">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22027"
                           xFract="0.99692731"
                           y3="0.0059"
                           yFract="0.00081463"
                           z3="7.12696"
                           zFract="0.98404368"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06057"
                           xFract="0.00836311"
                           y3="1.72846"
                           yFract="0.23865437"
                           z3="1.72516"
                           zFract="0.23819873"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96346"
                           xFract="0.27110162"
                           y3="7.17617"
                           yFract="0.99083828"
                           z3="1.76231"
                           zFract="0.24332815"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90132"
                           xFract="0.26252174"
                           y3="1.74513"
                           yFract="0.24095605"
                           z3="0.05652"
                           zFract="0.00780391"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00787"
                           xFract="0.00108664"
                           y3="7.2025"
                           yFract="0.99447375"
                           z3="3.59243"
                           zFract="0.49601907"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01234"
                           xFract="0.00170383"
                           y3="1.82511"
                           yFract="0.25199916"
                           z3="5.38941"
                           zFract="0.74413423"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75661"
                           xFract="0.24254114"
                           y3="0.03486"
                           yFract="0.00481324"
                           z3="5.4972"
                           zFract="0.75901716"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7523"
                           xFract="0.24194604"
                           y3="1.61269"
                           yFract="0.22266961"
                           z3="3.63693"
                           zFract="0.50216333"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.13128"
                           xFract="0.01812628"
                           y3="3.64564"
                           yFract="0.50336595"
                           z3="7.18905"
                           zFract="0.99261666"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20191"
                           xFract="0.99439229"
                           y3="5.45009"
                           yFract="0.75251252"
                           z3="1.71948"
                           zFract="0.23741447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83587"
                           xFract="0.25348483"
                           y3="3.64751"
                           yFract="0.50362415"
                           z3="1.88637"
                           zFract="0.26045754"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79579"
                           xFract="0.24795085"
                           y3="5.42413"
                           yFract="0.74892814"
                           z3="7.17637"
                           zFract="0.99086589"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.14399"
                           xFract="0.98639507"
                           y3="3.61826"
                           yFract="0.4995855"
                           z3="3.46557"
                           zFract="0.47850307"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23131"
                           xFract="0.99845164"
                           y3="5.33299"
                           yFract="0.73634413"
                           z3="5.52079"
                           zFract="0.76227431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79718"
                           xFract="0.24814277"
                           y3="3.46652"
                           yFract="0.47863424"
                           z3="5.42877"
                           zFract="0.7495688"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85944"
                           xFract="0.25673923"
                           y3="5.4920"
                           yFract="0.75829918"
                           z3="3.61273"
                           zFract="0.49882196"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60298"
                           xFract="0.49747574"
                           y3="0.01041"
                           yFract="0.00143734"
                           z3="0.03156"
                           zFract="0.0043576"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47409"
                           xFract="0.47967946"
                           y3="1.96956"
                           yFract="0.27194387"
                           z3="1.89632"
                           zFract="0.26183137"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4619"
                           xFract="0.75414317"
                           y3="7.23429"
                           yFract="0.9988631"
                           z3="1.83668"
                           zFract="0.25359667"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.6584"
                           xFract="0.78127459"
                           y3="1.88606"
                           yFract="0.26041474"
                           z3="0.12919"
                           zFract="0.0178377"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.48561"
                           xFract="0.48127007"
                           y3="7.19025"
                           yFract="0.99278235"
                           z3="3.67107"
                           zFract="0.50687716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7370"
                           xFract="0.51598034"
                           y3="1.78825"
                           yFract="0.24690978"
                           z3="5.49131"
                           zFract="0.75820391"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44358"
                           xFract="0.75161366"
                           y3="7.18501"
                           yFract="0.99205885"
                           z3="5.37539"
                           zFract="0.74219844"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39818"
                           xFract="0.74534513"
                           y3="1.85993"
                           yFract="0.25680688"
                           z3="3.55697"
                           zFract="0.49112298"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56441"
                           xFract="0.49215025"
                           y3="3.61496"
                           yFract="0.49912986"
                           z3="7.19858"
                           zFract="0.9939325"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53484"
                           xFract="0.48806742"
                           y3="5.37755"
                           yFract="0.74249668"
                           z3="1.78292"
                           zFract="0.24617385"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39793"
                           xFract="0.74531061"
                           y3="3.62258"
                           yFract="0.50018198"
                           z3="1.77105"
                           zFract="0.24453492"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38819"
                           xFract="0.74396578"
                           y3="5.59135"
                           yFract="0.77201677"
                           z3="0.03934"
                           zFract="0.00543181"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68154"
                           xFract="0.50832279"
                           y3="3.74742"
                           yFract="0.51741907"
                           z3="3.69945"
                           zFract="0.51079568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61093"
                           xFract="0.49857343"
                           y3="5.5762"
                           yFract="0.76992496"
                           z3="5.5306"
                           zFract="0.76362881"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37866"
                           xFract="0.74264994"
                           y3="3.69231"
                           yFract="0.50980984"
                           z3="5.4971"
                           zFract="0.75900335"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39062"
                           xFract="0.7443013"
                           y3="5.36883"
                           yFract="0.74129268"
                           z3="3.58679"
                           zFract="0.49524033"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s6;;s2s4s8;s9;s10;s13;s6s8s9s12;s3s5s11;s4;s4s8s11;s10;;s3s16;s7s15;s14s21;s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s14s22s24s25s29s30;s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.575">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22936"
                           xFract="0.9981824"
                           y3="7.24109"
                           yFract="0.999802"
                           z3="7.13528"
                           zFract="0.98519246"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05717"
                           xFract="0.00789366"
                           y3="1.73041"
                           yFract="0.23892361"
                           z3="1.72967"
                           zFract="0.23882144"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.96213"
                           xFract="0.27091798"
                           y3="7.17994"
                           yFract="0.99135881"
                           z3="1.76299"
                           zFract="0.24342204"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91309"
                           xFract="0.26414686"
                           y3="1.74459"
                           yFract="0.24088149"
                           z3="0.06362"
                           zFract="0.00878423"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24084"
                           xFract="0.99976748"
                           y3="7.1923"
                           yFract="0.9930654"
                           z3="3.60407"
                           zFract="0.49762624"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00919"
                           xFract="0.00126889"
                           y3="1.83425"
                           yFract="0.25326116"
                           z3="5.39111"
                           zFract="0.74436895"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75899"
                           xFract="0.24286975"
                           y3="0.02748"
                           yFract="0.00379426"
                           z3="5.49582"
                           zFract="0.75882662"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74734"
                           xFract="0.2412612"
                           y3="1.62986"
                           yFract="0.22504033"
                           z3="3.63502"
                           zFract="0.50189961"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11696"
                           xFract="0.01614907"
                           y3="3.63785"
                           yFract="0.50229036"
                           z3="7.19265"
                           zFract="0.99311373"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21366"
                           xFract="0.99601465"
                           y3="5.45466"
                           yFract="0.75314352"
                           z3="1.7288"
                           zFract="0.23870131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82796"
                           xFract="0.25239267"
                           y3="3.64435"
                           yFract="0.50318784"
                           z3="1.89109"
                           zFract="0.26110925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79583"
                           xFract="0.24795638"
                           y3="5.43199"
                           yFract="0.75001339"
                           z3="7.17084"
                           zFract="0.99010235"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.14804"
                           xFract="0.98695427"
                           y3="3.62119"
                           yFract="0.49999006"
                           z3="3.46958"
                           zFract="0.47905675"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2388"
                           xFract="0.99948581"
                           y3="5.33241"
                           yFract="0.73626404"
                           z3="5.51734"
                           zFract="0.76179796"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79541"
                           xFract="0.24789838"
                           y3="3.4694"
                           yFract="0.4790319"
                           z3="5.41923"
                           zFract="0.74825158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86272"
                           xFract="0.25719211"
                           y3="5.49281"
                           yFract="0.75841102"
                           z3="3.6118"
                           zFract="0.49869355"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60545"
                           xFract="0.49781678"
                           y3="0.01122"
                           yFract="0.00154918"
                           z3="0.02802"
                           zFract="0.00386882"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48094"
                           xFract="0.48062526"
                           y3="1.96342"
                           yFract="0.2710961"
                           z3="1.89291"
                           zFract="0.26136054"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4478"
                           xFract="0.75219633"
                           y3="7.23031"
                           yFract="0.99831357"
                           z3="1.84019"
                           zFract="0.25408131"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.65314"
                           xFract="0.78054833"
                           y3="1.88409"
                           yFract="0.26014273"
                           z3="0.12263"
                           zFract="0.01693194"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.49886"
                           xFract="0.48309954"
                           y3="7.18393"
                           yFract="0.99190973"
                           z3="3.66985"
                           zFract="0.50670871"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73095"
                           xFract="0.515145"
                           y3="1.78617"
                           yFract="0.24662259"
                           z3="5.4835"
                           zFract="0.75712555"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43823"
                           xFract="0.75087497"
                           y3="7.18564"
                           yFract="0.99214583"
                           z3="5.36973"
                           zFract="0.74141694"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39815"
                           xFract="0.74534099"
                           y3="1.86309"
                           yFract="0.25724319"
                           z3="3.56472"
                           zFract="0.49219305"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57474"
                           xFract="0.49357655"
                           y3="3.62441"
                           yFract="0.50043466"
                           z3="7.2059"
                           zFract="0.9949432"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53313"
                           xFract="0.48783131"
                           y3="5.37233"
                           yFract="0.74177593"
                           z3="1.7767"
                           zFract="0.24531503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40658"
                           xFract="0.74650495"
                           y3="3.61946"
                           yFract="0.49975119"
                           z3="1.77611"
                           zFract="0.24523357"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38014"
                           xFract="0.74285429"
                           y3="5.58242"
                           yFract="0.77078378"
                           z3="0.03801"
                           zFract="0.00524817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68191"
                           xFract="0.50837388"
                           y3="3.74289"
                           yFract="0.51679359"
                           z3="3.68701"
                           zFract="0.50907805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61034"
                           xFract="0.49849196"
                           y3="5.5836"
                           yFract="0.7709467"
                           z3="5.52352"
                           zFract="0.76265125"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37562"
                           xFract="0.74223019"
                           y3="3.69774"
                           yFract="0.51055958"
                           z3="5.48906"
                           zFract="0.75789324"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38943"
                           xFract="0.74413699"
                           y3="5.37011"
                           yFract="0.74146941"
                           z3="3.59364"
                           zFract="0.49618614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s6;s2s6s7;s6;s5;s2s4s8;s9;s10;s1s5s13;s6s8s9s12;s3s11;s4;s4s8s11;s5s10;;s3s16s19;s7s15;s1s5s14s21;s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s13s14s22s24s25s29s30;s5s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.576">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23826"
                           xFract="0.99941125"
                           y3="7.23396"
                           yFract="0.99881754"
                           z3="7.14408"
                           zFract="0.9864075"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0545"
                           xFract="0.007525"
                           y3="1.73247"
                           yFract="0.23920804"
                           z3="1.73517"
                           zFract="0.23958084"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95934"
                           xFract="0.27053276"
                           y3="7.18389"
                           yFract="0.9919042"
                           z3="1.76381"
                           zFract="0.24353526"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92367"
                           xFract="0.26560768"
                           y3="1.74469"
                           yFract="0.2408953"
                           z3="0.06992"
                           zFract="0.00965409"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23131"
                           xFract="0.99845164"
                           y3="7.18219"
                           yFract="0.99166948"
                           z3="3.61542"
                           zFract="0.49919338"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00541"
                           xFract="0.00074698"
                           y3="1.84305"
                           yFract="0.2544762"
                           z3="5.39273"
                           zFract="0.74459263"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76151"
                           xFract="0.2432177"
                           y3="0.02022"
                           yFract="0.00279184"
                           z3="5.49412"
                           zFract="0.75859189"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74276"
                           xFract="0.24062882"
                           y3="1.64784"
                           yFract="0.22752289"
                           z3="3.63303"
                           zFract="0.50162485"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1026"
                           xFract="0.01416633"
                           y3="3.6299"
                           yFract="0.50119268"
                           z3="7.19699"
                           zFract="0.99371297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22547"
                           xFract="0.9976453"
                           y3="5.4591"
                           yFract="0.75375656"
                           z3="1.73812"
                           zFract="0.23998816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81947"
                           xFract="0.25122043"
                           y3="3.64141"
                           yFract="0.5027819"
                           z3="1.89542"
                           zFract="0.26170711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79601"
                           xFract="0.24798123"
                           y3="5.43948"
                           yFract="0.75104756"
                           z3="7.16599"
                           zFract="0.98943269"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1528"
                           xFract="0.9876115"
                           y3="3.62401"
                           yFract="0.50037943"
                           z3="3.47445"
                           zFract="0.47972917"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00351"
                           xFract="0.00048464"
                           y3="5.33235"
                           yFract="0.73625576"
                           z3="5.51269"
                           zFract="0.76115592"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79421"
                           xFract="0.2477327"
                           y3="3.47296"
                           yFract="0.47952344"
                           z3="5.40934"
                           zFract="0.74688603"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86475"
                           xFract="0.25747239"
                           y3="5.49266"
                           yFract="0.75839031"
                           z3="3.61147"
                           zFract="0.49864799"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60865"
                           xFract="0.49825862"
                           y3="0.01258"
                           yFract="0.00173696"
                           z3="0.02467"
                           zFract="0.00340627"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48899"
                           xFract="0.48173675"
                           y3="1.95646"
                           yFract="0.27013511"
                           z3="1.88957"
                           zFract="0.26089938"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43355"
                           xFract="0.75022879"
                           y3="7.22685"
                           yFract="0.99783584"
                           z3="1.84382"
                           zFract="0.25458252"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.64605"
                           xFract="0.77956939"
                           y3="1.88169"
                           yFract="0.25981136"
                           z3="0.11496"
                           zFract="0.01587292"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51332"
                           xFract="0.48509608"
                           y3="7.17855"
                           yFract="0.99116689"
                           z3="3.66836"
                           zFract="0.50650298"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72485"
                           xFract="0.51430275"
                           y3="1.78416"
                           yFract="0.24634506"
                           z3="5.47566"
                           zFract="0.75604306"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43331"
                           xFract="0.75019565"
                           y3="7.18693"
                           yFract="0.99232395"
                           z3="5.36417"
                           zFract="0.74064925"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39817"
                           xFract="0.74534375"
                           y3="1.8656"
                           yFract="0.25758976"
                           z3="3.5725"
                           zFract="0.49326726"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58504"
                           xFract="0.4949987"
                           y3="3.63356"
                           yFract="0.50169803"
                           z3="7.21313"
                           zFract="0.99594147"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53249"
                           xFract="0.48774295"
                           y3="5.36742"
                           yFract="0.74109799"
                           z3="1.77064"
                           zFract="0.24447831"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41489"
                           xFract="0.74765234"
                           y3="3.61683"
                           yFract="0.49938806"
                           z3="1.78066"
                           zFract="0.2458618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37258"
                           xFract="0.74181045"
                           y3="5.57258"
                           yFract="0.76942513"
                           z3="0.03662"
                           zFract="0.00505625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68137"
                           xFract="0.50829932"
                           y3="3.73759"
                           yFract="0.5160618"
                           z3="3.67513"
                           zFract="0.50743774"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60961"
                           xFract="0.49839117"
                           y3="5.58952"
                           yFract="0.7717641"
                           z3="5.51607"
                           zFract="0.76162261"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37314"
                           xFract="0.74188777"
                           y3="3.70263"
                           yFract="0.51123476"
                           z3="5.48135"
                           zFract="0.7568287"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3888"
                           xFract="0.74405"
                           y3="5.37229"
                           yFract="0.74177041"
                           z3="3.60032"
                           zFract="0.49710847"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s6;s2s6s7;s6;s5;s2s4s8;s9;s10;s9s12;s6s8s9s12s14;s3s11s14;s4;s4s8s11;s5s10;;s3s16s19;s7s15;s1s5s21;s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s13s22s24s25s29s30;s5s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.577">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00429"
                           xFract="0.00059233"
                           y3="7.22715"
                           yFract="0.99787726"
                           z3="7.15323"
                           zFract="0.98767087"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05245"
                           xFract="0.00724195"
                           y3="1.73457"
                           yFract="0.239498"
                           z3="1.74151"
                           zFract="0.24045623"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95523"
                           xFract="0.26996528"
                           y3="7.18798"
                           yFract="0.99246892"
                           z3="1.76485"
                           zFract="0.24367886"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93298"
                           xFract="0.26689314"
                           y3="1.74544"
                           yFract="0.24099886"
                           z3="0.07533"
                           zFract="0.01040107"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22194"
                           xFract="0.9971579"
                           y3="7.17232"
                           yFract="0.99030669"
                           z3="3.62641"
                           zFract="0.5007108"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00111"
                           xFract="0.00015326"
                           y3="1.85138"
                           yFract="0.25562635"
                           z3="5.39429"
                           zFract="0.74480803"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76411"
                           xFract="0.24357669"
                           y3="0.01326"
                           yFract="0.00183085"
                           z3="5.49203"
                           zFract="0.75830332"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73859"
                           xFract="0.24005305"
                           y3="1.66628"
                           yFract="0.23006896"
                           z3="3.63101"
                           zFract="0.50134594"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08841"
                           xFract="0.01220707"
                           y3="3.62197"
                           yFract="0.50009776"
                           z3="7.20197"
                           zFract="0.99440057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23718"
                           xFract="0.99926214"
                           y3="5.46337"
                           yFract="0.75434614"
                           z3="1.74735"
                           zFract="0.24126258"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81057"
                           xFract="0.24999158"
                           y3="3.63865"
                           yFract="0.50240082"
                           z3="1.89929"
                           zFract="0.26224145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79632"
                           xFract="0.24802403"
                           y3="5.44641"
                           yFract="0.75200441"
                           z3="7.16186"
                           zFract="0.98886245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15818"
                           xFract="0.98835434"
                           y3="3.62673"
                           yFract="0.50075499"
                           z3="3.48016"
                           zFract="0.48051757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0104"
                           xFract="0.00143596"
                           y3="5.33275"
                           yFract="0.73631099"
                           z3="5.50698"
                           zFract="0.76036752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79359"
                           xFract="0.24764709"
                           y3="3.47717"
                           yFract="0.48010473"
                           z3="5.39931"
                           zFract="0.74550115"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86561"
                           xFract="0.25759114"
                           y3="5.49162"
                           yFract="0.75824671"
                           z3="3.61168"
                           zFract="0.49867698"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61255"
                           xFract="0.4987971"
                           y3="0.01444"
                           yFract="0.00199378"
                           z3="0.02153"
                           zFract="0.00297272"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49813"
                           xFract="0.48299874"
                           y3="1.9488"
                           yFract="0.26907747"
                           z3="1.88638"
                           zFract="0.26045892"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41931"
                           xFract="0.74826262"
                           y3="7.2239"
                           yFract="0.99742852"
                           z3="1.84749"
                           zFract="0.25508925"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.63729"
                           xFract="0.77835986"
                           y3="1.87884"
                           yFract="0.25941785"
                           z3="0.10632"
                           zFract="0.01467997"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52867"
                           xFract="0.48721551"
                           y3="7.17423"
                           yFract="0.99057041"
                           z3="3.66654"
                           zFract="0.50625169"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71871"
                           xFract="0.51345498"
                           y3="1.78229"
                           yFract="0.24608686"
                           z3="5.46786"
                           zFract="0.75496609"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4289"
                           xFract="0.74958675"
                           y3="7.18884"
                           yFract="0.99258767"
                           z3="5.35889"
                           zFract="0.73992023"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39826"
                           xFract="0.74535618"
                           y3="1.86748"
                           yFract="0.25784934"
                           z3="3.58027"
                           zFract="0.49434009"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59518"
                           xFract="0.49639877"
                           y3="3.64233"
                           yFract="0.50290893"
                           z3="7.22014"
                           zFract="0.99690936"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53284"
                           xFract="0.48779127"
                           y3="5.36287"
                           yFract="0.74046976"
                           z3="1.76481"
                           zFract="0.24367334"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42284"
                           xFract="0.74875002"
                           y3="3.61468"
                           yFract="0.4990912"
                           z3="1.78468"
                           zFract="0.24641686"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36564"
                           xFract="0.74085222"
                           y3="5.56198"
                           yFract="0.76796156"
                           z3="0.03518"
                           zFract="0.00485742"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67996"
                           xFract="0.50810463"
                           y3="3.73159"
                           yFract="0.51523336"
                           z3="3.6639"
                           zFract="0.50588717"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60876"
                           xFract="0.49827381"
                           y3="5.5939"
                           yFract="0.77236886"
                           z3="5.50835"
                           zFract="0.76055668"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37119"
                           xFract="0.74161853"
                           y3="3.70695"
                           yFract="0.51183123"
                           z3="5.47402"
                           zFract="0.75581662"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38868"
                           xFract="0.74403343"
                           y3="5.37525"
                           yFract="0.74217911"
                           z3="3.60675"
                           zFract="0.49799628"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s6;s2s6s7;s6;s5;s2s4s8;s1s9;s10;s1s9s12;s6s8s9s12s14;s3s11s14;s4;s4s8s11s17;s5s10;;s3s16s19;s7s15;s5s21;s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s13s22s24s25s29s30;s5s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.578">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01237"
                           xFract="0.00170797"
                           y3="7.22073"
                           yFract="0.99699083"
                           z3="7.16263"
                           zFract="0.98896876"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0509"
                           xFract="0.00702794"
                           y3="1.73662"
                           yFract="0.23978105"
                           z3="1.74854"
                           zFract="0.24142688"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94996"
                           xFract="0.26923763"
                           y3="7.19215"
                           yFract="0.99304469"
                           z3="1.76614"
                           zFract="0.24385698"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94096"
                           xFract="0.26799497"
                           y3="1.74688"
                           yFract="0.24119768"
                           z3="0.0798"
                           zFract="0.01101826"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21288"
                           xFract="0.99590695"
                           y3="7.16287"
                           yFract="0.9890019"
                           z3="3.63694"
                           zFract="0.50216471"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23889"
                           xFract="0.99949824"
                           y3="1.85911"
                           yFract="0.25669366"
                           z3="5.39581"
                           zFract="0.7450179"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76672"
                           xFract="0.24393706"
                           y3="0.00677"
                           yFract="0.00093476"
                           z3="5.48952"
                           zFract="0.75795676"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73489"
                           xFract="0.23954218"
                           y3="1.68487"
                           yFract="0.23263575"
                           z3="3.62899"
                           zFract="0.50106703"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07459"
                           xFract="0.0102989"
                           y3="3.61423"
                           yFract="0.49902907"
                           z3="7.20745"
                           zFract="0.99515721"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0061"
                           xFract="0.00084225"
                           y3="5.46746"
                           yFract="0.75491086"
                           z3="1.75639"
                           zFract="0.24251076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80144"
                           xFract="0.24873097"
                           y3="3.63606"
                           yFract="0.50204321"
                           z3="1.90262"
                           zFract="0.26270124"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79674"
                           xFract="0.24808202"
                           y3="5.45265"
                           yFract="0.75286599"
                           z3="7.15849"
                           zFract="0.98839714"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16408"
                           xFract="0.98916897"
                           y3="3.62934"
                           yFract="0.50111536"
                           z3="3.48666"
                           zFract="0.48141504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01687"
                           xFract="0.0023293"
                           y3="5.33357"
                           yFract="0.73642421"
                           z3="5.50037"
                           zFract="0.75945485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79353"
                           xFract="0.24763881"
                           y3="3.48199"
                           yFract="0.48077024"
                           z3="5.38934"
                           zFract="0.74412456"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8654"
                           xFract="0.25756214"
                           y3="5.48977"
                           yFract="0.75799127"
                           z3="3.61239"
                           zFract="0.49877501"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61708"
                           xFract="0.49942258"
                           y3="0.01674"
                           yFract="0.00231135"
                           z3="0.01863"
                           zFract="0.00257231"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50824"
                           xFract="0.48439467"
                           y3="1.94057"
                           yFract="0.26794112"
                           z3="1.88335"
                           zFract="0.26004056"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40524"
                           xFract="0.74631993"
                           y3="7.22147"
                           yFract="0.997093"
                           z3="1.85116"
                           zFract="0.25559598"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.62703"
                           xFract="0.77694323"
                           y3="1.8755"
                           yFract="0.25895668"
                           z3="0.09688"
                           zFract="0.01337655"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5446"
                           xFract="0.48941502"
                           y3="7.1710"
                           yFract="0.99012444"
                           z3="3.66435"
                           zFract="0.50594931"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71254"
                           xFract="0.51260306"
                           y3="1.78061"
                           yFract="0.2458549"
                           z3="5.46018"
                           zFract="0.75390568"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42509"
                           xFract="0.74906069"
                           y3="7.19134"
                           yFract="0.99293285"
                           z3="5.35403"
                           zFract="0.73924919"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39844"
                           xFract="0.74538103"
                           y3="1.86873"
                           yFract="0.25802193"
                           z3="3.58793"
                           zFract="0.49539774"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60504"
                           xFract="0.49776017"
                           y3="3.65059"
                           yFract="0.50404942"
                           z3="7.22684"
                           zFract="0.99783446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53408"
                           xFract="0.48796248"
                           y3="5.35874"
                           yFract="0.73989952"
                           z3="1.75931"
                           zFract="0.24291393"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43041"
                           xFract="0.74979524"
                           y3="3.61302"
                           yFract="0.498862"
                           z3="1.78818"
                           zFract="0.24690011"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35946"
                           xFract="0.73999893"
                           y3="5.5508"
                           yFract="0.7664179"
                           z3="0.03372"
                           zFract="0.00465584"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67773"
                           xFract="0.50779673"
                           y3="3.7250"
                           yFract="0.51432346"
                           z3="3.65335"
                           zFract="0.5044305"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60779"
                           xFract="0.49813987"
                           y3="5.5967"
                           yFract="0.77275546"
                           z3="5.50046"
                           zFract="0.75946728"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36972"
                           xFract="0.74141556"
                           y3="3.71067"
                           yFract="0.51234487"
                           z3="5.4671"
                           zFract="0.75486115"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38905"
                           xFract="0.74408452"
                           y3="5.37886"
                           yFract="0.74267755"
                           z3="3.61284"
                           zFract="0.49883715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;s3;s2s4s8s10;s1s9;s6;s1s9s12;s8s9s12s14;s3s10s11s14s15;s4;s4s8s11s17;s5;;s3s16s19;s7s15;s5s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s13s18s20s24s26;s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s6s13s22s24s25s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.579">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01986"
                           xFract="0.00274214"
                           y3="7.21479"
                           yFract="0.99617067"
                           z3="7.17217"
                           zFract="0.99028598"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04974"
                           xFract="0.00686777"
                           y3="1.73857"
                           yFract="0.24005029"
                           z3="1.75611"
                           zFract="0.2424721"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94369"
                           xFract="0.26837191"
                           y3="7.19635"
                           yFract="0.9936246"
                           z3="1.76772"
                           zFract="0.24407513"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94757"
                           xFract="0.26890763"
                           y3="1.7490"
                           yFract="0.2414904"
                           z3="0.08328"
                           zFract="0.01149875"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20427"
                           xFract="0.99471814"
                           y3="7.15398"
                           yFract="0.98777443"
                           z3="3.64693"
                           zFract="0.50354407"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23381"
                           xFract="0.99879683"
                           y3="1.86618"
                           yFract="0.25766984"
                           z3="5.39731"
                           zFract="0.74522501"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7693"
                           xFract="0.24429329"
                           y3="0.00091"
                           yFract="0.00012565"
                           z3="5.48658"
                           zFract="0.75755082"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73167"
                           xFract="0.23909759"
                           y3="1.70331"
                           yFract="0.23518182"
                           z3="3.62699"
                           zFract="0.50079088"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06128"
                           xFract="0.00846114"
                           y3="3.60684"
                           yFract="0.49800871"
                           z3="7.21333"
                           zFract="0.99596908"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01716"
                           xFract="0.00236934"
                           y3="5.47134"
                           yFract="0.75544658"
                           z3="1.76515"
                           zFract="0.24372028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79225"
                           xFract="0.24746207"
                           y3="3.63361"
                           yFract="0.50170493"
                           z3="1.90534"
                           zFract="0.26307679"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79729"
                           xFract="0.24815796"
                           y3="5.45809"
                           yFract="0.75361711"
                           z3="7.1559"
                           zFract="0.98803953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17035"
                           xFract="0.99003469"
                           y3="3.63186"
                           yFract="0.5014633"
                           z3="3.49387"
                           zFract="0.48241055"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02287"
                           xFract="0.00315774"
                           y3="5.33473"
                           yFract="0.73658437"
                           z3="5.49303"
                           zFract="0.75844139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79403"
                           xFract="0.24770784"
                           y3="3.48736"
                           yFract="0.48151169"
                           z3="5.37962"
                           zFract="0.74278249"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86424"
                           xFract="0.25740198"
                           y3="5.48723"
                           yFract="0.75764057"
                           z3="3.61353"
                           zFract="0.49893242"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62217"
                           xFract="0.50012537"
                           y3="0.01942"
                           yFract="0.00268139"
                           z3="0.01599"
                           zFract="0.00220779"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51918"
                           xFract="0.48590519"
                           y3="1.93189"
                           yFract="0.26674264"
                           z3="1.88052"
                           zFract="0.25964981"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39153"
                           xFract="0.74442694"
                           y3="7.21953"
                           yFract="0.99682514"
                           z3="1.85476"
                           zFract="0.25609304"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.61544"
                           xFract="0.77534296"
                           y3="1.87166"
                           yFract="0.25842648"
                           z3="0.08683"
                           zFract="0.01198891"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56081"
                           xFract="0.49165319"
                           y3="7.16889"
                           yFract="0.9898331"
                           z3="3.66174"
                           zFract="0.50558894"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70636"
                           xFract="0.51174977"
                           y3="1.77915"
                           yFract="0.24565331"
                           z3="5.45268"
                           zFract="0.75287013"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42191"
                           xFract="0.74862161"
                           y3="7.1944"
                           yFract="0.99335536"
                           z3="5.34973"
                           zFract="0.73865547"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39874"
                           xFract="0.74542245"
                           y3="1.86938"
                           yFract="0.25811167"
                           z3="3.59542"
                           zFract="0.49643191"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61451"
                           xFract="0.49906773"
                           y3="3.65825"
                           yFract="0.50510706"
                           z3="7.23311"
                           zFract="0.99870018"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53608"
                           xFract="0.48823863"
                           y3="5.35509"
                           yFract="0.73939555"
                           z3="1.7542"
                           zFract="0.24220838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4376"
                           xFract="0.75078798"
                           y3="3.61181"
                           yFract="0.49869493"
                           z3="1.79117"
                           zFract="0.24731295"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35414"
                           xFract="0.73926438"
                           y3="5.53921"
                           yFract="0.76481762"
                           z3="0.03224"
                           zFract="0.00445149"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67476"
                           xFract="0.50738665"
                           y3="3.71792"
                           yFract="0.5133459"
                           z3="3.64351"
                           zFract="0.50307186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6067"
                           xFract="0.49798937"
                           y3="5.59791"
                           yFract="0.77292253"
                           z3="5.4925"
                           zFract="0.75836822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3687"
                           xFract="0.74127473"
                           y3="3.71379"
                           yFract="0.51277566"
                           z3="5.46063"
                           zFract="0.75396782"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38985"
                           xFract="0.74419498"
                           y3="5.38298"
                           yFract="0.74324642"
                           z3="3.61851"
                           zFract="0.49962002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;s3;s2s4s8s10;s1s9;s6;s1s9s12;s8s9s12s14;s3s10s11s14s15;s4;s4s8s11s17;s5;;s3s16s19;s7s15;s5s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s13s18s20s24s26;s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s6s13s22s24s25s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.580">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02666"
                           xFract="0.00368104"
                           y3="7.20939"
                           yFract="0.99542508"
                           z3="7.18174"
                           zFract="0.99160735"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04883"
                           xFract="0.00674212"
                           y3="1.74035"
                           yFract="0.24029606"
                           z3="1.76407"
                           zFract="0.24357116"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.93659"
                           xFract="0.26739159"
                           y3="7.20054"
                           yFract="0.99420313"
                           z3="1.76961"
                           zFract="0.24433609"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95282"
                           xFract="0.26963252"
                           y3="1.7518"
                           yFract="0.241877"
                           z3="0.08577"
                           zFract="0.01184256"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1962"
                           xFract="0.99360389"
                           y3="7.14579"
                           yFract="0.98664361"
                           z3="3.65632"
                           zFract="0.50484058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2285"
                           xFract="0.99806366"
                           y3="1.87249"
                           yFract="0.25854108"
                           z3="5.39881"
                           zFract="0.74543212"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77181"
                           xFract="0.24463985"
                           y3="7.2383"
                           yFract="0.99941678"
                           z3="5.48319"
                           zFract="0.75708275"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72896"
                           xFract="0.23872341"
                           y3="1.72134"
                           yFract="0.23767129"
                           z3="3.62503"
                           zFract="0.50052026"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04861"
                           xFract="0.00671175"
                           y3="3.59992"
                           yFract="0.49705324"
                           z3="7.21949"
                           zFract="0.99681962"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0277"
                           xFract="0.00382463"
                           y3="5.47501"
                           yFract="0.75595331"
                           z3="1.77357"
                           zFract="0.24488286"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78316"
                           xFract="0.24620699"
                           y3="3.63129"
                           yFract="0.5013846"
                           z3="1.90739"
                           zFract="0.26335985"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79795"
                           xFract="0.24824909"
                           y3="5.46265"
                           yFract="0.75424672"
                           z3="7.15409"
                           zFract="0.98778962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17689"
                           xFract="0.99093769"
                           y3="3.63427"
                           yFract="0.50179606"
                           z3="3.50172"
                           zFract="0.48349443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02833"
                           xFract="0.00391162"
                           y3="5.33618"
                           yFract="0.73678458"
                           z3="5.48514"
                           zFract="0.75735199"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79507"
                           xFract="0.24785144"
                           y3="3.49324"
                           yFract="0.48232357"
                           z3="5.3703"
                           zFract="0.74149564"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86225"
                           xFract="0.25712721"
                           y3="5.4841"
                           yFract="0.7572084"
                           z3="3.61504"
                           zFract="0.49914091"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62773"
                           xFract="0.50089306"
                           y3="0.02242"
                           yFract="0.00309561"
                           z3="0.01359"
                           zFract="0.00187642"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53081"
                           xFract="0.48751098"
                           y3="1.92287"
                           yFract="0.26549722"
                           z3="1.87789"
                           zFract="0.25928668"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37831"
                           xFract="0.74260161"
                           y3="7.21805"
                           yFract="0.99662079"
                           z3="1.85821"
                           zFract="0.25656939"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.60274"
                           xFract="0.77358943"
                           y3="1.86732"
                           yFract="0.25782724"
                           z3="0.07634"
                           zFract="0.01054052"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5770"
                           xFract="0.49388859"
                           y3="7.16787"
                           yFract="0.98969227"
                           z3="3.65869"
                           zFract="0.50516781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70017"
                           xFract="0.5108951"
                           y3="1.77797"
                           yFract="0.24549038"
                           z3="5.44541"
                           zFract="0.75186634"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41939"
                           xFract="0.74827367"
                           y3="7.19796"
                           yFract="0.9938469"
                           z3="5.34613"
                           zFract="0.73815841"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3992"
                           xFract="0.74548597"
                           y3="1.86947"
                           yFract="0.2581241"
                           z3="3.60268"
                           zFract="0.49743432"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62348"
                           xFract="0.50030625"
                           y3="3.66521"
                           yFract="0.50606805"
                           z3="7.23887"
                           zFract="0.99949548"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53873"
                           xFract="0.48860453"
                           y3="5.35195"
                           yFract="0.738962"
                           z3="1.74956"
                           zFract="0.24156772"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4444"
                           xFract="0.75172688"
                           y3="3.61103"
                           yFract="0.49858723"
                           z3="1.7937"
                           zFract="0.24766228"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34978"
                           xFract="0.73866238"
                           y3="5.52737"
                           yFract="0.76318284"
                           z3="0.03075"
                           zFract="0.00424576"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67114"
                           xFract="0.50688683"
                           y3="3.71046"
                           yFract="0.51231587"
                           z3="3.63441"
                           zFract="0.50181539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60552"
                           xFract="0.49782645"
                           y3="5.59755"
                           yFract="0.77287283"
                           z3="5.48457"
                           zFract="0.75727329"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36811"
                           xFract="0.74119326"
                           y3="3.7163"
                           yFract="0.51312222"
                           z3="5.4546"
                           zFract="0.75313523"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39103"
                           xFract="0.74435791"
                           y3="5.38748"
                           yFract="0.74386775"
                           z3="3.6237"
                           zFract="0.50033662"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s1;s2;;s3;s2s4s8s10;s1s7s9;s6;s1s7s9s12;s8s9s12s14;s3s7s10s11s14s15;s4;s4s8s11s17;s5;;s3s7s16s19;s8s15;s5s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s13s18s20s24s26;s19s26s27;s11s15s16s18s22s24s26s27;s7s12s16s21s23s25s29;s6s13s22s24s25s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.581">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03271"
                           xFract="0.00451638"
                           y3="7.20459"
                           yFract="0.99476232"
                           z3="7.19125"
                           zFract="0.99292042"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04805"
                           xFract="0.00663443"
                           y3="1.74194"
                           yFract="0.2405156"
                           z3="1.77225"
                           zFract="0.2447006"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92883"
                           xFract="0.26632014"
                           y3="7.20468"
                           yFract="0.99477475"
                           z3="1.77182"
                           zFract="0.24464123"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95673"
                           xFract="0.27017239"
                           y3="1.75525"
                           yFract="0.24235336"
                           z3="0.08728"
                           zFract="0.01205105"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18878"
                           xFract="0.99257938"
                           y3="7.1384"
                           yFract="0.98562324"
                           z3="3.66503"
                           zFract="0.5060432"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22306"
                           xFract="0.99731254"
                           y3="1.87803"
                           yFract="0.25930601"
                           z3="5.4003"
                           zFract="0.74563785"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7742"
                           xFract="0.24496985"
                           y3="7.23401"
                           yFract="0.99882444"
                           z3="5.47938"
                           zFract="0.75655669"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72678"
                           xFract="0.23842241"
                           y3="1.73875"
                           yFract="0.24007515"
                           z3="3.62315"
                           zFract="0.50026068"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03669"
                           xFract="0.00506591"
                           y3="3.59357"
                           yFract="0.49617647"
                           z3="7.22582"
                           zFract="0.99769362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03762"
                           xFract="0.00519432"
                           y3="5.47844"
                           yFract="0.7564269"
                           z3="1.78159"
                           zFract="0.24599021"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77432"
                           xFract="0.24498642"
                           y3="3.62908"
                           yFract="0.50107946"
                           z3="1.90873"
                           zFract="0.26354486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79872"
                           xFract="0.24835541"
                           y3="5.46627"
                           yFract="0.75474655"
                           z3="7.15304"
                           zFract="0.98764464"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18357"
                           xFract="0.99186002"
                           y3="3.63659"
                           yFract="0.50211639"
                           z3="3.51015"
                           zFract="0.48465839"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03323"
                           xFract="0.00458818"
                           y3="5.33785"
                           yFract="0.73701516"
                           z3="5.47687"
                           zFract="0.75621013"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7966"
                           xFract="0.24806269"
                           y3="3.49959"
                           yFract="0.48320033"
                           z3="5.36154"
                           zFract="0.74028612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85957"
                           xFract="0.25675717"
                           y3="5.48049"
                           yFract="0.75670995"
                           z3="3.61685"
                           zFract="0.49939082"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63367"
                           xFract="0.50171321"
                           y3="0.02566"
                           yFract="0.00354296"
                           z3="0.01145"
                           zFract="0.00158094"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54297"
                           xFract="0.48918996"
                           y3="1.91362"
                           yFract="0.26422004"
                           z3="1.87548"
                           zFract="0.25895392"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36574"
                           xFract="0.74086603"
                           y3="7.21701"
                           yFract="0.99647719"
                           z3="1.86146"
                           zFract="0.25701813"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.58911"
                           xFract="0.77170749"
                           y3="1.8625"
                           yFract="0.25716173"
                           z3="0.06559"
                           zFract="0.00905624"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5929"
                           xFract="0.49608396"
                           y3="7.16789"
                           yFract="0.98969503"
                           z3="3.65521"
                           zFract="0.50468732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69398"
                           xFract="0.51004042"
                           y3="1.77708"
                           yFract="0.2453675"
                           z3="5.43842"
                           zFract="0.75090121"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41755"
                           xFract="0.74801961"
                           y3="7.20195"
                           yFract="0.99439781"
                           z3="5.34333"
                           zFract="0.7377718"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39982"
                           xFract="0.74557157"
                           y3="1.86904"
                           yFract="0.25806473"
                           z3="3.60964"
                           zFract="0.49839531"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63187"
                           xFract="0.50146468"
                           y3="3.6714"
                           yFract="0.50692272"
                           z3="0.00154"
                           zFract="0.00021263"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5419"
                           xFract="0.48904222"
                           y3="5.34937"
                           yFract="0.73860577"
                           z3="1.74547"
                           zFract="0.241003"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45081"
                           xFract="0.75261193"
                           y3="3.61065"
                           yFract="0.49853476"
                           z3="1.7958"
                           zFract="0.24795223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34642"
                           xFract="0.73819845"
                           y3="5.51546"
                           yFract="0.76153838"
                           z3="0.02925"
                           zFract="0.00403865"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66697"
                           xFract="0.50631106"
                           y3="3.70272"
                           yFract="0.51124718"
                           z3="3.62604"
                           zFract="0.50065971"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60427"
                           xFract="0.49765386"
                           y3="5.59567"
                           yFract="0.77261325"
                           z3="5.47675"
                           zFract="0.75619356"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36788"
                           xFract="0.74116151"
                           y3="3.7182"
                           yFract="0.51338456"
                           z3="5.44904"
                           zFract="0.75236754"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39254"
                           xFract="0.7445664"
                           y3="5.39219"
                           yFract="0.74451807"
                           z3="3.62833"
                           zFract="0.5009759"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s1;s2;;s3;s2s4s8s10;s1s7s9;s6;s1s7s9s12;s8s9s12s14;s3s7s10s11s14s15;s4;s4s8s11s17;s5;s17;s3s7s16s19;s8s15;s5s21;s6s13s18s22;s4s11s18s20;s3s11s16s19s21s25;s13s18s20s24s25s26;s19s25s26s27;s11s15s16s18s22s24s26s27;s7s12s16s21s23s29;s6s13s22s24s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.582">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03796"
                           xFract="0.00524127"
                           y3="7.20042"
                           yFract="0.99418656"
                           z3="7.20062"
                           zFract="0.99421417"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04728"
                           xFract="0.00652811"
                           y3="1.74329"
                           yFract="0.240702"
                           z3="1.78054"
                           zFract="0.24584523"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92059"
                           xFract="0.26518241"
                           y3="7.20874"
                           yFract="0.99533533"
                           z3="1.77436"
                           zFract="0.24499194"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95934"
                           xFract="0.27053276"
                           y3="1.75932"
                           yFract="0.24291532"
                           z3="0.08782"
                           zFract="0.01212561"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18208"
                           xFract="0.99165429"
                           y3="7.13191"
                           yFract="0.98472715"
                           z3="3.67302"
                           zFract="0.5071464"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21758"
                           xFract="0.9965559"
                           y3="1.88277"
                           yFract="0.25996048"
                           z3="5.40182"
                           zFract="0.74584772"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77647"
                           xFract="0.24528327"
                           y3="7.2306"
                           yFract="0.99835361"
                           z3="5.47516"
                           zFract="0.75597402"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72515"
                           xFract="0.23819735"
                           y3="1.75533"
                           yFract="0.2423644"
                           z3="3.62135"
                           zFract="0.50001215"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02557"
                           xFract="0.00353054"
                           y3="3.58785"
                           yFract="0.49538669"
                           z3="7.23222"
                           zFract="0.99857729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04683"
                           xFract="0.00646598"
                           y3="5.48161"
                           yFract="0.7568646"
                           z3="1.78917"
                           zFract="0.24703681"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76586"
                           xFract="0.24381832"
                           y3="3.62699"
                           yFract="0.50079088"
                           z3="1.90931"
                           zFract="0.26362495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7996"
                           xFract="0.24847691"
                           y3="5.46892"
                           yFract="0.75511244"
                           z3="7.15274"
                           zFract="0.98760322"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19027"
                           xFract="0.99278511"
                           y3="3.63882"
                           yFract="0.50242429"
                           z3="3.51906"
                           zFract="0.48588862"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03755"
                           xFract="0.00518466"
                           y3="5.33969"
                           yFract="0.73726922"
                           z3="5.46838"
                           zFract="0.75503788"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79859"
                           xFract="0.24833746"
                           y3="3.50634"
                           yFract="0.48413233"
                           z3="5.35345"
                           zFract="0.73916911"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85636"
                           xFract="0.25631396"
                           y3="5.47653"
                           yFract="0.75616318"
                           z3="3.61891"
                           zFract="0.49967525"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63989"
                           xFract="0.50257203"
                           y3="0.02908"
                           yFract="0.00401517"
                           z3="0.00953"
                           zFract="0.00131584"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55551"
                           xFract="0.4909214"
                           y3="1.90425"
                           yFract="0.26292629"
                           z3="1.87327"
                           zFract="0.25864878"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35394"
                           xFract="0.73923676"
                           y3="7.21637"
                           yFract="0.99638883"
                           z3="1.86444"
                           zFract="0.25742959"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.57474"
                           xFract="0.76972337"
                           y3="1.85722"
                           yFract="0.2564327"
                           z3="0.05473"
                           zFract="0.00755676"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60828"
                           xFract="0.49820753"
                           y3="7.1689"
                           yFract="0.98983448"
                           z3="3.65131"
                           zFract="0.50414883"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68779"
                           xFract="0.50918575"
                           y3="1.7765"
                           yFract="0.24528742"
                           z3="5.43175"
                           zFract="0.74998026"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41636"
                           xFract="0.74785531"
                           y3="7.20633"
                           yFract="0.99500257"
                           z3="5.34142"
                           zFract="0.73750808"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40063"
                           xFract="0.74568341"
                           y3="1.86816"
                           yFract="0.25794323"
                           z3="3.61626"
                           zFract="0.49930936"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63961"
                           xFract="0.50253337"
                           y3="3.67674"
                           yFract="0.50766004"
                           z3="0.00613"
                           zFract="0.00084639"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54548"
                           xFract="0.48953652"
                           y3="5.34738"
                           yFract="0.738331"
                           z3="1.74198"
                           zFract="0.24052112"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45686"
                           xFract="0.75344728"
                           y3="3.61062"
                           yFract="0.49853062"
                           z3="1.79753"
                           zFract="0.2481911"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34412"
                           xFract="0.73788088"
                           y3="5.50361"
                           yFract="0.75990221"
                           z3="0.02774"
                           zFract="0.00383016"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66234"
                           xFract="0.50567178"
                           y3="3.69482"
                           yFract="0.5101564"
                           z3="3.61841"
                           zFract="0.49960621"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60294"
                           xFract="0.49747022"
                           y3="5.59236"
                           yFract="0.77215623"
                           z3="5.4691"
                           zFract="0.7551373"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36799"
                           xFract="0.74117669"
                           y3="3.71951"
                           yFract="0.51356544"
                           z3="5.44395"
                           zFract="0.75166475"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39431"
                           xFract="0.74481079"
                           y3="5.39698"
                           yFract="0.74517944"
                           z3="3.63238"
                           zFract="0.5015351"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s1;s2;;s3;s2s4s8s10;s1s7s9;s6;s1s7s9s12;s8s9s12s14;s3s7s10s11s14s15;s4;s4s8s11s17;s5;s17;s3s7s16s19;s8s15;s5s21;s6s13s18s22;s4s11s18s20;s3s11s16s19s21s25;s13s18s20s24s25s26;s19s25s26s27;s11s15s16s18s22s24s26s27;s7s12s16s21s23s29;s6s13s22s24s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.583">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04237"
                           xFract="0.00585017"
                           y3="7.1969"
                           yFract="0.99370054"
                           z3="7.20978"
                           zFract="0.99547892"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04644"
                           xFract="0.00641213"
                           y3="1.74439"
                           yFract="0.24085388"
                           z3="1.78881"
                           zFract="0.2469871"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9120"
                           xFract="0.26399636"
                           y3="7.21269"
                           yFract="0.99588072"
                           z3="1.77722"
                           zFract="0.24538683"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96071"
                           xFract="0.27072192"
                           y3="1.76395"
                           yFract="0.2435546"
                           z3="0.08746"
                           zFract="0.0120759"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17616"
                           xFract="0.9908369"
                           y3="7.12638"
                           yFract="0.9839636"
                           z3="3.68026"
                           zFract="0.50814606"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21215"
                           xFract="0.99580616"
                           y3="1.8867"
                           yFract="0.26050311"
                           z3="5.40336"
                           zFract="0.74606035"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77859"
                           xFract="0.24557599"
                           y3="7.22811"
                           yFract="0.99800981"
                           z3="5.47058"
                           zFract="0.75534165"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72406"
                           xFract="0.23804685"
                           y3="1.77095"
                           yFract="0.24452111"
                           z3="3.61967"
                           zFract="0.49978019"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01532"
                           xFract="0.00211528"
                           y3="3.5828"
                           yFract="0.49468942"
                           z3="7.23861"
                           zFract="0.99945958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05528"
                           xFract="0.0076327"
                           y3="5.48451"
                           yFract="0.75726501"
                           z3="1.79628"
                           zFract="0.24801851"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7579"
                           xFract="0.24271925"
                           y3="3.6250"
                           yFract="0.50051612"
                           z3="1.9091"
                           zFract="0.26359595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80061"
                           xFract="0.24861637"
                           y3="5.47061"
                           yFract="0.75534579"
                           z3="7.15313"
                           zFract="0.98765707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19687"
                           xFract="0.9936964"
                           y3="3.64097"
                           yFract="0.50272115"
                           z3="3.52838"
                           zFract="0.48717547"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04127"
                           xFract="0.00569829"
                           y3="5.34166"
                           yFract="0.73754122"
                           z3="5.45984"
                           zFract="0.75385874"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8010"
                           xFract="0.24867021"
                           y3="3.51345"
                           yFract="0.48511403"
                           z3="5.34615"
                           zFract="0.73816117"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85275"
                           xFract="0.25581551"
                           y3="5.47231"
                           yFract="0.75558051"
                           z3="3.62113"
                           zFract="0.49998177"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64629"
                           xFract="0.5034557"
                           y3="0.03261"
                           yFract="0.00450257"
                           z3="0.00781"
                           zFract="0.00107835"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5683"
                           xFract="0.49268736"
                           y3="1.89484"
                           yFract="0.26162702"
                           z3="1.87126"
                           zFract="0.25837125"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34302"
                           xFract="0.737729"
                           y3="7.21609"
                           yFract="0.99635017"
                           z3="1.8671"
                           zFract="0.25779687"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5598"
                           xFract="0.76766056"
                           y3="1.85152"
                           yFract="0.25564568"
                           z3="0.04388"
                           zFract="0.00605866"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62291"
                           xFract="0.50022754"
                           y3="7.17082"
                           yFract="0.99009958"
                           z3="3.64701"
                           zFract="0.50355511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68158"
                           xFract="0.50832831"
                           y3="1.77625"
                           yFract="0.2452529"
                           z3="5.4254"
                           zFract="0.74910349"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4158"
                           xFract="0.74777798"
                           y3="7.21102"
                           yFract="0.99565014"
                           z3="5.34048"
                           zFract="0.7373783"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40166"
                           xFract="0.74582563"
                           y3="1.86687"
                           yFract="0.25776511"
                           z3="3.6225"
                           zFract="0.50017093"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64664"
                           xFract="0.50350403"
                           y3="3.68118"
                           yFract="0.50827308"
                           z3="0.01007"
                           zFract="0.0013904"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54934"
                           xFract="0.49006948"
                           y3="5.34598"
                           yFract="0.7381377"
                           z3="1.73915"
                           zFract="0.24013037"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46255"
                           xFract="0.75423292"
                           y3="3.61091"
                           yFract="0.49857066"
                           z3="1.79894"
                           zFract="0.24838578"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3429"
                           xFract="0.73771243"
                           y3="5.49197"
                           yFract="0.75829504"
                           z3="0.02622"
                           zFract="0.00362028"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65735"
                           xFract="0.50498279"
                           y3="3.68684"
                           yFract="0.50905458"
                           z3="3.61148"
                           zFract="0.49864937"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60158"
                           xFract="0.49728244"
                           y3="5.58772"
                           yFract="0.77151557"
                           z3="5.46169"
                           zFract="0.75411417"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36839"
                           xFract="0.74123192"
                           y3="3.72024"
                           yFract="0.51366623"
                           z3="5.43929"
                           zFract="0.75102133"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39629"
                           xFract="0.74508417"
                           y3="5.4017"
                           yFract="0.74583115"
                           z3="3.63583"
                           zFract="0.50201145"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s1;s2;;s3;s2s4s8s10;s1s7s9;s6;s1s7s9s12;s8s9s12s14;s3s7s10s11s14s15;s4;s4s8s11s17;s5;s17;s3s7s16s19;s8s15;s5s21;s6s13s18s22;s4s11s18s20;s3s11s16s19s21s25;s13s18s20s24s25s26;s19s25s26s27;s11s15s16s18s22s24s26s27;s7s12s16s21s23s29;s6s13s22s24s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.584">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04594"
                           xFract="0.00634309"
                           y3="7.19404"
                           yFract="0.99330565"
                           z3="7.21866"
                           zFract="0.99670502"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04542"
                           xFract="0.00627129"
                           y3="1.74522"
                           yFract="0.24096848"
                           z3="1.79697"
                           zFract="0.24811378"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90321"
                           xFract="0.2627827"
                           y3="7.21654"
                           yFract="0.9964123"
                           z3="1.7804"
                           zFract="0.2458259"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96091"
                           xFract="0.27074953"
                           y3="1.7691"
                           yFract="0.24426567"
                           z3="0.08624"
                           zFract="0.01190745"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17105"
                           xFract="0.99013134"
                           y3="7.12187"
                           yFract="0.98334089"
                           z3="3.68671"
                           zFract="0.50903663"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20685"
                           xFract="0.99507437"
                           y3="1.88983"
                           yFract="0.26093528"
                           z3="5.40495"
                           zFract="0.74627989"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78056"
                           xFract="0.24584799"
                           y3="7.22653"
                           yFract="0.99779165"
                           z3="5.46567"
                           zFract="0.75466371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72352"
                           xFract="0.23797229"
                           y3="1.7855"
                           yFract="0.24653008"
                           z3="3.6181"
                           zFract="0.49956341"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00593"
                           xFract="0.00081878"
                           y3="3.57844"
                           yFract="0.49408742"
                           z3="0.00238"
                           zFract="0.00032861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0629"
                           xFract="0.00868482"
                           y3="5.48714"
                           yFract="0.75762814"
                           z3="1.80292"
                           zFract="0.24893532"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75052"
                           xFract="0.24170027"
                           y3="3.62312"
                           yFract="0.50025654"
                           z3="1.90809"
                           zFract="0.2634565"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80173"
                           xFract="0.24877101"
                           y3="5.47136"
                           yFract="0.75544934"
                           z3="7.15418"
                           zFract="0.98780204"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20328"
                           xFract="0.99458145"
                           y3="3.64304"
                           yFract="0.50300696"
                           z3="3.53802"
                           zFract="0.48850649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0444"
                           xFract="0.00613046"
                           y3="5.34372"
                           yFract="0.73782565"
                           z3="5.45139"
                           zFract="0.75269202"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80378"
                           xFract="0.24905406"
                           y3="3.52087"
                           yFract="0.48613853"
                           z3="5.33971"
                           zFract="0.73727198"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84887"
                           xFract="0.25527979"
                           y3="5.46794"
                           yFract="0.75497713"
                           z3="3.62346"
                           zFract="0.50030349"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65279"
                           xFract="0.50435318"
                           y3="0.03617"
                           yFract="0.00499412"
                           z3="0.00627"
                           zFract="0.00086572"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58121"
                           xFract="0.49446988"
                           y3="1.88546"
                           yFract="0.2603319"
                           z3="1.86939"
                           zFract="0.25811306"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33308"
                           xFract="0.73635655"
                           y3="7.21613"
                           yFract="0.99635569"
                           z3="1.86938"
                           zFract="0.25811167"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54446"
                           xFract="0.76554251"
                           y3="1.84545"
                           yFract="0.25480758"
                           z3="0.03316"
                           zFract="0.00457851"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63663"
                           xFract="0.50212191"
                           y3="7.17357"
                           yFract="0.99047929"
                           z3="3.64236"
                           zFract="0.50291307"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67536"
                           xFract="0.5074695"
                           y3="1.77633"
                           yFract="0.24526394"
                           z3="5.41941"
                           zFract="0.74827643"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41582"
                           xFract="0.74778075"
                           y3="7.21596"
                           yFract="0.99633222"
                           z3="5.34056"
                           zFract="0.73738934"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4029"
                           xFract="0.74599684"
                           y3="1.86524"
                           yFract="0.25754005"
                           z3="3.62832"
                           zFract="0.50097452"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65293"
                           xFract="0.50437251"
                           y3="3.68469"
                           yFract="0.50875772"
                           z3="0.01336"
                           zFract="0.00184466"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55339"
                           xFract="0.49062868"
                           y3="5.3452"
                           yFract="0.73803"
                           z3="1.7370"
                           zFract="0.23983352"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46789"
                           xFract="0.75497023"
                           y3="3.61147"
                           yFract="0.49864799"
                           z3="1.8001"
                           zFract="0.24854595"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34277"
                           xFract="0.73769448"
                           y3="5.48066"
                           yFract="0.75673343"
                           z3="0.02468"
                           zFract="0.00340765"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65208"
                           xFract="0.50425515"
                           y3="3.67885"
                           yFract="0.50795137"
                           z3="3.60521"
                           zFract="0.49778365"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6002"
                           xFract="0.4970919"
                           y3="5.58184"
                           yFract="0.77070369"
                           z3="5.45457"
                           zFract="0.75313109"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36904"
                           xFract="0.74132167"
                           y3="3.72041"
                           yFract="0.5136897"
                           z3="5.43507"
                           zFract="0.75043866"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39842"
                           xFract="0.74537827"
                           y3="5.40625"
                           yFract="0.74645938"
                           z3="3.63865"
                           zFract="0.50240082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s1;s2;s2s4;s3s9;s2s4s8s9s10;s1s7;s6;s1s7s12;s8s12s14;s3s7s10s11s14s15;s4;s4s8s11s17;s5;s17s18;s3s7s16s19;s8s15;s5s21;s6s13s18s22;s4s11s18s20;s3s11s16s19s21s25;s13s18s20s24s25s26;s19s25s26s27;s11s15s16s18s22s24s26s27;s7s12s16s21s23s29;s6s13s22s24s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.585">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04868"
                           xFract="0.00672141"
                           y3="7.19183"
                           yFract="0.99300051"
                           z3="7.22721"
                           zFract="0.99788554"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04415"
                           xFract="0.00609594"
                           y3="1.74578"
                           yFract="0.2410458"
                           z3="1.80493"
                           zFract="0.24921284"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89435"
                           xFract="0.26155937"
                           y3="7.22027"
                           yFract="0.99692731"
                           z3="1.78387"
                           zFract="0.24630502"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96003"
                           xFract="0.27062803"
                           y3="1.77472"
                           yFract="0.24504165"
                           z3="0.08424"
                           zFract="0.0116313"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16679"
                           xFract="0.98954315"
                           y3="7.11843"
                           yFract="0.98286592"
                           z3="3.69236"
                           zFract="0.50981674"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20175"
                           xFract="0.99437019"
                           y3="1.8922"
                           yFract="0.26126251"
                           z3="5.4066"
                           zFract="0.74650771"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78238"
                           xFract="0.24609929"
                           y3="7.22586"
                           yFract="0.99769914"
                           z3="5.46048"
                           zFract="0.7539471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72353"
                           xFract="0.23797367"
                           y3="1.7989"
                           yFract="0.24838026"
                           z3="3.61666"
                           zFract="0.49936459"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23992"
                           xFract="0.99964046"
                           y3="3.57477"
                           yFract="0.49358069"
                           z3="0.00851"
                           zFract="0.001175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06968"
                           xFract="0.00962096"
                           y3="5.48949"
                           yFract="0.75795261"
                           z3="1.80907"
                           zFract="0.24978447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7438"
                           xFract="0.24077242"
                           y3="3.62135"
                           yFract="0.50001215"
                           z3="1.90627"
                           zFract="0.2632052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80297"
                           xFract="0.24894222"
                           y3="5.47121"
                           yFract="0.75542863"
                           z3="7.15583"
                           zFract="0.98802986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20942"
                           xFract="0.99542922"
                           y3="3.64505"
                           yFract="0.50328449"
                           z3="3.5479"
                           zFract="0.48987066"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04696"
                           xFract="0.00648393"
                           y3="5.34584"
                           yFract="0.73811837"
                           z3="5.44316"
                           zFract="0.75155567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80689"
                           xFract="0.24948347"
                           y3="3.52856"
                           yFract="0.48720032"
                           z3="5.33423"
                           zFract="0.73651534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84484"
                           xFract="0.25472335"
                           y3="5.46351"
                           yFract="0.75436547"
                           z3="3.62584"
                           zFract="0.5006321"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65928"
                           xFract="0.50524927"
                           y3="0.0397"
                           yFract="0.00548151"
                           z3="0.00487"
                           zFract="0.00067242"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59412"
                           xFract="0.49625241"
                           y3="1.8762"
                           yFract="0.25905334"
                           z3="1.86765"
                           zFract="0.25787281"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.32423"
                           xFract="0.7351346"
                           y3="7.21644"
                           yFract="0.99639849"
                           z3="1.87124"
                           zFract="0.25836849"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52885"
                           xFract="0.76338718"
                           y3="1.83906"
                           yFract="0.25392529"
                           z3="0.02265"
                           zFract="0.00312736"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64929"
                           xFract="0.50386992"
                           y3="7.17705"
                           yFract="0.99095978"
                           z3="3.63743"
                           zFract="0.50223237"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6691"
                           xFract="0.50660516"
                           y3="1.77673"
                           yFract="0.24531917"
                           z3="5.41377"
                           zFract="0.7474977"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41638"
                           xFract="0.74785807"
                           y3="7.22108"
                           yFract="0.99703915"
                           z3="5.34169"
                           zFract="0.73754536"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40438"
                           xFract="0.74620119"
                           y3="1.86333"
                           yFract="0.25727633"
                           z3="3.63371"
                           zFract="0.50171874"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65843"
                           xFract="0.50513191"
                           y3="3.68723"
                           yFract="0.50910843"
                           z3="0.01598"
                           zFract="0.00220641"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55755"
                           xFract="0.49120307"
                           y3="5.34502"
                           yFract="0.73800515"
                           z3="1.73557"
                           zFract="0.23963607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47291"
                           xFract="0.75566336"
                           y3="3.61226"
                           yFract="0.49875706"
                           z3="1.80107"
                           zFract="0.24867988"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34371"
                           xFract="0.73782427"
                           y3="5.46977"
                           yFract="0.75522981"
                           z3="0.02312"
                           zFract="0.00319226"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64664"
                           xFract="0.50350403"
                           y3="3.67092"
                           yFract="0.50685645"
                           z3="3.59958"
                           zFract="0.49700629"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59881"
                           xFract="0.49689998"
                           y3="5.57487"
                           yFract="0.76974132"
                           z3="5.44774"
                           zFract="0.75218805"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36992"
                           xFract="0.74144318"
                           y3="3.72004"
                           yFract="0.51363862"
                           z3="5.43125"
                           zFract="0.74991122"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40065"
                           xFract="0.74568617"
                           y3="5.41052"
                           yFract="0.74704896"
                           z3="3.64087"
                           zFract="0.50270734"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a7" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s1;s2;;s3;s2s4s8s10;s1s7;s6;s1s7s12;s8s12s14;s3s7s10s11s14s15;s4;s4s8s11s17;s5;s9s17s18;s3s7s16s19;s8s15;s5s21;s6s13s18s22;s4s18s20;s3s11s16s19s21s25;s9s13s18s20s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s16s21s23s29;s6s13s22s24s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.586">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05061"
                           xFract="0.0069879"
                           y3="7.19026"
                           yFract="0.99278373"
                           z3="7.23538"
                           zFract="0.9990136"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04257"
                           xFract="0.00587779"
                           y3="1.74607"
                           yFract="0.24108584"
                           z3="1.81265"
                           zFract="0.25027877"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88554"
                           xFract="0.26034294"
                           y3="7.22389"
                           yFract="0.99742714"
                           z3="1.78763"
                           zFract="0.24682417"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95813"
                           xFract="0.27036569"
                           y3="1.78074"
                           yFract="0.24587285"
                           z3="0.08152"
                           zFract="0.01125574"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16338"
                           xFract="0.98907232"
                           y3="7.11607"
                           yFract="0.98254006"
                           z3="3.6972"
                           zFract="0.51048502"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19693"
                           xFract="0.99370468"
                           y3="1.89383"
                           yFract="0.26148757"
                           z3="5.40832"
                           zFract="0.7467452"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78406"
                           xFract="0.24633125"
                           y3="7.22607"
                           yFract="0.99772814"
                           z3="5.45506"
                           zFract="0.75319875"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72408"
                           xFract="0.23804961"
                           y3="1.81111"
                           yFract="0.25006614"
                           z3="3.61536"
                           zFract="0.49918509"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23224"
                           xFract="0.99858005"
                           y3="3.57177"
                           yFract="0.49316647"
                           z3="0.01443"
                           zFract="0.0019924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07559"
                           xFract="0.01043697"
                           y3="5.49154"
                           yFract="0.75823566"
                           z3="1.81473"
                           zFract="0.25056596"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73777"
                           xFract="0.23993983"
                           y3="3.61968"
                           yFract="0.49978157"
                           z3="1.90364"
                           zFract="0.26284207"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80432"
                           xFract="0.24912862"
                           y3="5.47021"
                           yFract="0.75529056"
                           z3="7.15803"
                           zFract="0.98833363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21521"
                           xFract="0.99622866"
                           y3="3.64698"
                           yFract="0.50355097"
                           z3="3.55795"
                           zFract="0.4912583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04895"
                           xFract="0.00675869"
                           y3="5.3480"
                           yFract="0.73841661"
                           z3="5.43529"
                           zFract="0.75046904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8103"
                           xFract="0.2499543"
                           y3="3.53645"
                           yFract="0.48828972"
                           z3="5.32974"
                           zFract="0.73589539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84077"
                           xFract="0.25416139"
                           y3="5.45908"
                           yFract="0.7537538"
                           z3="3.6282"
                           zFract="0.50095795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66567"
                           xFract="0.50613156"
                           y3="0.04314"
                           yFract="0.00595649"
                           z3="0.00357"
                           zFract="0.00049292"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60691"
                           xFract="0.49801837"
                           y3="1.86709"
                           yFract="0.25779549"
                           z3="1.8660"
                           zFract="0.25764499"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31653"
                           xFract="0.73407144"
                           y3="7.21699"
                           yFract="0.99647443"
                           z3="1.87263"
                           zFract="0.25856041"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5131"
                           xFract="0.76121253"
                           y3="1.83241"
                           yFract="0.2530071"
                           z3="0.01242"
                           zFract="0.00171487"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66078"
                           xFract="0.50545639"
                           y3="7.18118"
                           yFract="0.99153002"
                           z3="3.63229"
                           zFract="0.50152267"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6628"
                           xFract="0.50573529"
                           y3="1.77744"
                           yFract="0.24541721"
                           z3="5.40847"
                           zFract="0.74676591"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41741"
                           xFract="0.74800028"
                           y3="7.22631"
                           yFract="0.99776128"
                           z3="5.34387"
                           zFract="0.73784636"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4061"
                           xFract="0.74643867"
                           y3="1.86119"
                           yFract="0.25698085"
                           z3="3.63865"
                           zFract="0.50240082"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66315"
                           xFract="0.50578362"
                           y3="3.68881"
                           yFract="0.50932658"
                           z3="0.01797"
                           zFract="0.00248118"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56173"
                           xFract="0.49178021"
                           y3="5.34543"
                           yFract="0.73806176"
                           z3="1.73488"
                           zFract="0.2395408"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47761"
                           xFract="0.7563123"
                           y3="3.61323"
                           yFract="0.49889099"
                           z3="1.8019"
                           zFract="0.24879448"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34571"
                           xFract="0.73810042"
                           y3="5.45938"
                           yFract="0.75379522"
                           z3="0.02152"
                           zFract="0.00297134"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64108"
                           xFract="0.50273634"
                           y3="3.66309"
                           yFract="0.50577533"
                           z3="3.59451"
                           zFract="0.49630626"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59745"
                           xFract="0.4967122"
                           y3="5.56691"
                           yFract="0.76864226"
                           z3="5.44123"
                           zFract="0.75128919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37098"
                           xFract="0.74158953"
                           y3="3.71916"
                           yFract="0.51351711"
                           z3="5.4278"
                           zFract="0.74943487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40292"
                           xFract="0.7459996"
                           y3="5.41443"
                           yFract="0.74758882"
                           z3="3.64248"
                           zFract="0.50292964"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;s1;s2;;s3;s2s4s8s10;s1s7;s6;s1s7s12;s8s12s14;s3s7s10s11s14s15;s4;s4s8s11s17;s5;s9s17s18;s3s7s16s19;s8s15;s5s21;s6s13s18s22;s4s18s20;s3s11s16s19s21s25;s9s13s18s20s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s16s21s23s29;s6s13s22s24s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.587">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05175"
                           xFract="0.0071453"
                           y3="7.18932"
                           yFract="0.99265394"
                           z3="0.00063"
                           zFract="0.00008699"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04062"
                           xFract="0.00560854"
                           y3="1.74609"
                           yFract="0.2410886"
                           z3="1.82008"
                           zFract="0.25130466"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87685"
                           xFract="0.25914308"
                           y3="7.22743"
                           yFract="0.99791592"
                           z3="1.79164"
                           zFract="0.24737785"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9553"
                           xFract="0.26997494"
                           y3="1.78712"
                           yFract="0.24675376"
                           z3="0.07815"
                           zFract="0.01079044"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16083"
                           xFract="0.98872023"
                           y3="7.11481"
                           yFract="0.98236609"
                           z3="3.70123"
                           zFract="0.51104145"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19243"
                           xFract="0.99308335"
                           y3="1.89477"
                           yFract="0.26161736"
                           z3="5.41014"
                           zFract="0.74699649"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78561"
                           xFract="0.24654527"
                           y3="7.2271"
                           yFract="0.99787036"
                           z3="5.44946"
                           zFract="0.75242554"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72516"
                           xFract="0.23819873"
                           y3="1.8221"
                           yFract="0.25158356"
                           z3="3.6142"
                           zFract="0.49902493"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22536"
                           xFract="0.99763011"
                           y3="3.5694"
                           yFract="0.49283924"
                           z3="0.0201"
                           zFract="0.00277528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08061"
                           xFract="0.0111301"
                           y3="5.4933"
                           yFract="0.75847867"
                           z3="1.81991"
                           zFract="0.25128118"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73248"
                           xFract="0.23920942"
                           y3="3.61811"
                           yFract="0.49956479"
                           z3="1.9002"
                           zFract="0.2623671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80578"
                           xFract="0.24933021"
                           y3="5.46842"
                           yFract="0.75504341"
                           z3="7.16073"
                           zFract="0.98870642"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22061"
                           xFract="0.99697426"
                           y3="3.64884"
                           yFract="0.50380779"
                           z3="3.5681"
                           zFract="0.49265974"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0504"
                           xFract="0.0069589"
                           y3="5.3502"
                           yFract="0.73872037"
                           z3="5.42787"
                           zFract="0.74944453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81396"
                           xFract="0.25045965"
                           y3="3.54453"
                           yFract="0.48940535"
                           z3="5.32629"
                           zFract="0.73541903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83675"
                           xFract="0.25360634"
                           y3="5.45472"
                           yFract="0.7531518"
                           z3="3.6305"
                           zFract="0.50127552"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67186"
                           xFract="0.50698624"
                           y3="0.04641"
                           yFract="0.00640799"
                           z3="0.00235"
                           zFract="0.00032447"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61951"
                           xFract="0.4997581"
                           y3="1.8582"
                           yFract="0.25656801"
                           z3="1.86441"
                           zFract="0.25742545"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31005"
                           xFract="0.73317672"
                           y3="7.21771"
                           yFract="0.99657385"
                           z3="1.87351"
                           zFract="0.25868192"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49733"
                           xFract="0.75903511"
                           y3="1.82558"
                           yFract="0.25206406"
                           z3="0.00253"
                           zFract="0.00034933"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67101"
                           xFract="0.50686888"
                           y3="7.18587"
                           yFract="0.99217759"
                           z3="3.62702"
                           zFract="0.50079503"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65645"
                           xFract="0.50485853"
                           y3="1.77846"
                           yFract="0.24555804"
                           z3="5.40351"
                           zFract="0.74608106"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41887"
                           xFract="0.74820187"
                           y3="7.2316"
                           yFract="0.99849169"
                           z3="5.34712"
                           zFract="0.7382951"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40808"
                           xFract="0.74671206"
                           y3="1.85889"
                           yFract="0.25666328"
                           z3="3.64313"
                           zFract="0.50301939"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66707"
                           xFract="0.50632487"
                           y3="3.68942"
                           yFract="0.50941081"
                           z3="0.01933"
                           zFract="0.00266896"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56589"
                           xFract="0.4923546"
                           y3="5.34643"
                           yFract="0.73819983"
                           z3="1.7349"
                           zFract="0.23954356"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48201"
                           xFract="0.75691983"
                           y3="3.61435"
                           yFract="0.49904564"
                           z3="1.80265"
                           zFract="0.24889804"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34875"
                           xFract="0.73852016"
                           y3="5.44955"
                           yFract="0.75243796"
                           z3="0.0199"
                           zFract="0.00274766"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63549"
                           xFract="0.50196451"
                           y3="3.65542"
                           yFract="0.50471631"
                           z3="3.58997"
                           zFract="0.49567941"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59611"
                           xFract="0.49652718"
                           y3="5.55809"
                           yFract="0.76742445"
                           z3="5.43505"
                           zFract="0.7504359"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37221"
                           xFract="0.74175936"
                           y3="3.71779"
                           yFract="0.51332795"
                           z3="5.4247"
                           zFract="0.74900684"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4052"
                           xFract="0.74631441"
                           y3="5.41793"
                           yFract="0.74807208"
                           z3="3.6435"
                           zFract="0.50307048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;;s2;;s1s3;s2s4s8s10;s7;s6;s7s12;s8s12s14;s3s7s10s11s14s15;s4;s4s8s11s17;s5;s9s17s18;s3s7s16s19;s8s15;s5s21;s6s13s18s22;s4s18s20;s3s11s16s19s21s25;s9s13s18s20s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s16s21s23s29;s6s13s22s24s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.588">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05214"
                           xFract="0.00719915"
                           y3="7.18899"
                           yFract="0.99260838"
                           z3="0.00797"
                           zFract="0.00110045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03827"
                           xFract="0.00528407"
                           y3="1.74586"
                           yFract="0.24105685"
                           z3="1.82717"
                           zFract="0.2522836"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86838"
                           xFract="0.2579736"
                           y3="7.23088"
                           yFract="0.99839227"
                           z3="1.7959"
                           zFract="0.24796604"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95161"
                           xFract="0.26946545"
                           y3="1.79379"
                           yFract="0.24767471"
                           z3="0.07421"
                           zFract="0.01024643"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15913"
                           xFract="0.98848551"
                           y3="7.11467"
                           yFract="0.98234676"
                           z3="3.70445"
                           zFract="0.51148605"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18831"
                           xFract="0.99251449"
                           y3="1.89503"
                           yFract="0.26165326"
                           z3="5.41207"
                           zFract="0.74726297"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78704"
                           xFract="0.24674271"
                           y3="7.2289"
                           yFract="0.99811889"
                           z3="5.44373"
                           zFract="0.75163437"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72676"
                           xFract="0.23841964"
                           y3="1.83186"
                           yFract="0.25293116"
                           z3="3.61318"
                           zFract="0.49888409"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21926"
                           xFract="0.99678786"
                           y3="3.56763"
                           yFract="0.49259485"
                           z3="0.02547"
                           zFract="0.00351673"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08474"
                           xFract="0.01170034"
                           y3="5.49475"
                           yFract="0.75867888"
                           z3="1.82463"
                           zFract="0.25193289"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72794"
                           xFract="0.23858257"
                           y3="3.61666"
                           yFract="0.49936459"
                           z3="1.89598"
                           zFract="0.26178443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80734"
                           xFract="0.2495456"
                           y3="5.46591"
                           yFract="0.75469684"
                           z3="7.16387"
                           zFract="0.98913997"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22555"
                           xFract="0.99765634"
                           y3="3.65063"
                           yFract="0.50405494"
                           z3="3.57828"
                           zFract="0.49406533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05131"
                           xFract="0.00708455"
                           y3="5.35242"
                           yFract="0.73902689"
                           z3="5.4210"
                           zFract="0.74849597"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81783"
                           xFract="0.25099399"
                           y3="3.55275"
                           yFract="0.49054031"
                           z3="5.32391"
                           zFract="0.73509042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83285"
                           xFract="0.25306785"
                           y3="5.4505"
                           yFract="0.75256913"
                           z3="3.6327"
                           zFract="0.50157928"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67777"
                           xFract="0.50780225"
                           y3="0.04947"
                           yFract="0.00683049"
                           z3="0.00117"
                           zFract="0.00016155"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63181"
                           xFract="0.5014564"
                           y3="1.84957"
                           yFract="0.25537644"
                           z3="1.86282"
                           zFract="0.25720591"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30485"
                           xFract="0.73245874"
                           y3="7.21856"
                           yFract="0.99669121"
                           z3="1.87384"
                           zFract="0.25872748"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48164"
                           xFract="0.75686874"
                           y3="1.81862"
                           yFract="0.25110307"
                           z3="7.23554"
                           zFract="0.9990357"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67993"
                           xFract="0.50810049"
                           y3="7.19105"
                           yFract="0.99289281"
                           z3="3.6217"
                           zFract="0.50006048"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65005"
                           xFract="0.50397486"
                           y3="1.77978"
                           yFract="0.2457403"
                           z3="5.39887"
                           zFract="0.7454404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42069"
                           xFract="0.74845316"
                           y3="7.23687"
                           yFract="0.99921933"
                           z3="5.3514"
                           zFract="0.73888606"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41031"
                           xFract="0.74701996"
                           y3="1.85647"
                           yFract="0.25632915"
                           z3="3.64716"
                           zFract="0.50357583"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6702"
                           xFract="0.50675704"
                           y3="3.68908"
                           yFract="0.50936386"
                           z3="0.0201"
                           zFract="0.00277528"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56997"
                           xFract="0.49291794"
                           y3="5.34798"
                           yFract="0.73841385"
                           z3="1.73565"
                           zFract="0.23964712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48613"
                           xFract="0.75748869"
                           y3="3.61558"
                           yFract="0.49921547"
                           z3="1.80339"
                           zFract="0.24900021"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35278"
                           xFract="0.7390766"
                           y3="5.44034"
                           yFract="0.75116631"
                           z3="0.01823"
                           zFract="0.00251708"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62992"
                           xFract="0.50119544"
                           y3="3.64792"
                           yFract="0.50368076"
                           z3="3.58588"
                           zFract="0.49511469"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59483"
                           xFract="0.49635044"
                           y3="5.54854"
                           yFract="0.76610585"
                           z3="5.4292"
                           zFract="0.74962817"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37358"
                           xFract="0.74194853"
                           y3="3.71595"
                           yFract="0.5130739"
                           z3="5.42192"
                           zFract="0.74862299"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40745"
                           xFract="0.74662507"
                           y3="5.42097"
                           yFract="0.74849182"
                           z3="3.64396"
                           zFract="0.50313399"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;;s2;;s1s3;s2s4s8s10;s7;s6;s7s12;s8s12s14;s3s7s10s11s14s15;s4;s4s8s11s17;s5;s6;s3s7s16s19;s8s15s20;s5s21;s6s13s18s22;s4s18;s3s11s16s19s21s25;s9s13s18s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s21s23s29;s6s13s20s22s24s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.589">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05182"
                           xFract="0.00715496"
                           y3="7.18923"
                           yFract="0.99264152"
                           z3="0.01485"
                           zFract="0.00205039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03547"
                           xFract="0.00489746"
                           y3="1.7454"
                           yFract="0.24099333"
                           z3="1.83391"
                           zFract="0.25321421"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86019"
                           xFract="0.25684278"
                           y3="7.23428"
                           yFract="0.99886172"
                           z3="1.80039"
                           zFract="0.24858599"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94712"
                           xFract="0.2688455"
                           y3="1.8007"
                           yFract="0.24862879"
                           z3="0.06974"
                           zFract="0.00962924"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15826"
                           xFract="0.98836538"
                           y3="7.11563"
                           yFract="0.98247931"
                           z3="3.70687"
                           zFract="0.51182019"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18461"
                           xFract="0.99200362"
                           y3="1.89467"
                           yFract="0.26160355"
                           z3="5.41414"
                           zFract="0.74754878"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78837"
                           xFract="0.24692635"
                           y3="7.23141"
                           yFract="0.99846545"
                           z3="5.43792"
                           zFract="0.75083217"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72885"
                           xFract="0.23870822"
                           y3="1.84041"
                           yFract="0.25411169"
                           z3="3.61231"
                           zFract="0.49876397"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21389"
                           xFract="0.99604641"
                           y3="3.56642"
                           yFract="0.49242778"
                           z3="0.0305"
                           zFract="0.00421124"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08798"
                           xFract="0.0121477"
                           y3="5.49589"
                           yFract="0.75883628"
                           z3="1.82889"
                           zFract="0.25252108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72415"
                           xFract="0.23805927"
                           y3="3.61532"
                           yFract="0.49917957"
                           z3="1.89098"
                           zFract="0.26109406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80899"
                           xFract="0.24977342"
                           y3="5.46274"
                           yFract="0.75425915"
                           z3="7.1674"
                           zFract="0.98962737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23003"
                           xFract="0.99827491"
                           y3="3.65232"
                           yFract="0.50428828"
                           z3="3.58845"
                           zFract="0.49546954"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05172"
                           xFract="0.00714116"
                           y3="5.35467"
                           yFract="0.73933756"
                           z3="5.41476"
                           zFract="0.74763439"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82189"
                           xFract="0.25155457"
                           y3="3.56107"
                           yFract="0.49168909"
                           z3="5.32262"
                           zFract="0.7349123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82915"
                           xFract="0.25255698"
                           y3="5.44644"
                           yFract="0.75200855"
                           z3="3.63474"
                           zFract="0.50186095"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68331"
                           xFract="0.50856718"
                           y3="0.05224"
                           yFract="0.00721296"
                           z3="7.24252"
                           zFract="0.99999945"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64375"
                           xFract="0.50310499"
                           y3="1.84124"
                           yFract="0.25422629"
                           z3="1.86121"
                           zFract="0.25698362"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30099"
                           xFract="0.73192578"
                           y3="7.21949"
                           yFract="0.99681962"
                           z3="1.87361"
                           zFract="0.25869573"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46612"
                           xFract="0.75472584"
                           y3="1.81162"
                           yFract="0.25013655"
                           z3="7.22643"
                           zFract="0.99777785"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6875"
                           xFract="0.50914571"
                           y3="7.19662"
                           yFract="0.99366188"
                           z3="3.61641"
                           zFract="0.49933007"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64357"
                           xFract="0.50308014"
                           y3="1.78137"
                           yFract="0.24595983"
                           z3="5.39453"
                           zFract="0.74484116"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42282"
                           xFract="0.74874726"
                           y3="7.24207"
                           yFract="0.99993731"
                           z3="5.35668"
                           zFract="0.73961508"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41281"
                           xFract="0.74736515"
                           y3="1.85396"
                           yFract="0.25598258"
                           z3="3.65075"
                           zFract="0.50407151"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67256"
                           xFract="0.50708289"
                           y3="3.68783"
                           yFract="0.50919127"
                           z3="0.02033"
                           zFract="0.00280703"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57395"
                           xFract="0.49346747"
                           y3="5.35007"
                           yFract="0.73870242"
                           z3="1.73709"
                           zFract="0.23984594"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48996"
                           xFract="0.75801751"
                           y3="3.6169"
                           yFract="0.49939772"
                           z3="1.80415"
                           zFract="0.24910515"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35778"
                           xFract="0.73976697"
                           y3="5.43176"
                           yFract="0.74998164"
                           z3="0.01652"
                           zFract="0.00228097"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62443"
                           xFract="0.50043742"
                           y3="3.64064"
                           yFract="0.50267559"
                           z3="3.58219"
                           zFract="0.4946052"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59362"
                           xFract="0.49618337"
                           y3="5.53835"
                           yFract="0.76469888"
                           z3="5.42367"
                           zFract="0.74886462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37507"
                           xFract="0.74215425"
                           y3="3.71367"
                           yFract="0.51275909"
                           z3="5.41942"
                           zFract="0.74827781"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40964"
                           xFract="0.74692745"
                           y3="5.42353"
                           yFract="0.74884529"
                           z3="3.64389"
                           zFract="0.50312433"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;;s2;;s1s3;s2s4s8s10;s7;s6;s7s12;s8s12s14;s3s7s10s11s14s15;;s4s8s11;s5;s6s17;s3s7s16s19;s8s15s17s20;s5s21;s6s13s18s22;s4s18;s3s11s16s19s21s25;s9s13s18s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s21s23s29;s6s13s20s22s24s29s30;s5s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.590">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05082"
                           xFract="0.00701689"
                           y3="7.19002"
                           yFract="0.99275059"
                           z3="0.02125"
                           zFract="0.00293406"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03221"
                           xFract="0.00444734"
                           y3="1.74473"
                           yFract="0.24090082"
                           z3="1.84029"
                           zFract="0.25409512"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85233"
                           xFract="0.25575752"
                           y3="7.23764"
                           yFract="0.99932565"
                           z3="1.80506"
                           zFract="0.24923079"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94189"
                           xFract="0.26812338"
                           y3="1.80781"
                           yFract="0.24961049"
                           z3="0.06482"
                           zFract="0.00894992"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.15819"
                           xFract="0.98835572"
                           y3="7.11771"
                           yFract="0.98276651"
                           z3="3.70851"
                           zFract="0.51204663"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18138"
                           xFract="0.99155764"
                           y3="1.89372"
                           yFract="0.26147238"
                           z3="5.41637"
                           zFract="0.74785669"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78963"
                           xFract="0.24710032"
                           y3="7.23458"
                           yFract="0.99890314"
                           z3="5.43206"
                           zFract="0.75002306"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73143"
                           xFract="0.23906445"
                           y3="1.84776"
                           yFract="0.25512653"
                           z3="3.61158"
                           zFract="0.49866317"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20922"
                           xFract="0.9954016"
                           y3="3.56572"
                           yFract="0.49233113"
                           z3="0.03518"
                           zFract="0.00485742"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09033"
                           xFract="0.01247217"
                           y3="5.49671"
                           yFract="0.7589495"
                           z3="1.83272"
                           zFract="0.2530499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7211"
                           xFract="0.23763815"
                           y3="3.61409"
                           yFract="0.49900974"
                           z3="1.88524"
                           zFract="0.26030152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81073"
                           xFract="0.25001367"
                           y3="5.45899"
                           yFract="0.75374138"
                           z3="7.17129"
                           zFract="0.99016448"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23401"
                           xFract="0.99882444"
                           y3="3.65391"
                           yFract="0.50450782"
                           z3="3.59853"
                           zFract="0.49686132"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05163"
                           xFract="0.00712873"
                           y3="5.35698"
                           yFract="0.73965651"
                           z3="5.40923"
                           zFract="0.74687084"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8261"
                           xFract="0.25213586"
                           y3="3.56946"
                           yFract="0.49284752"
                           z3="5.32244"
                           zFract="0.73488745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82571"
                           xFract="0.25208201"
                           y3="5.44259"
                           yFract="0.75147697"
                           z3="3.63661"
                           zFract="0.50211915"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6884"
                           xFract="0.50926997"
                           y3="0.05468"
                           yFract="0.00754985"
                           z3="7.24132"
                           zFract="0.99983376"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65524"
                           xFract="0.50469146"
                           y3="1.83323"
                           yFract="0.25312032"
                           z3="1.85954"
                           zFract="0.25675303"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29851"
                           xFract="0.73158335"
                           y3="7.22046"
                           yFract="0.99695355"
                           z3="1.87277"
                           zFract="0.25857974"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45086"
                           xFract="0.75261884"
                           y3="1.80463"
                           yFract="0.24917142"
                           z3="7.21773"
                           zFract="0.99657661"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69371"
                           xFract="0.51000314"
                           y3="7.20252"
                           yFract="0.99447651"
                           z3="3.61126"
                           zFract="0.49861899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63701"
                           xFract="0.50217438"
                           y3="1.78324"
                           yFract="0.24621803"
                           z3="5.39047"
                           zFract="0.74428059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42521"
                           xFract="0.74907726"
                           y3="0.00461"
                           yFract="0.00063652"
                           z3="5.36292"
                           zFract="0.74047666"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41557"
                           xFract="0.74774623"
                           y3="1.85141"
                           yFract="0.2556305"
                           z3="3.65389"
                           zFract="0.50450506"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67417"
                           xFract="0.50730519"
                           y3="3.68569"
                           yFract="0.50889579"
                           z3="0.02004"
                           zFract="0.00276699"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57781"
                           xFract="0.49400043"
                           y3="5.35266"
                           yFract="0.73906003"
                           z3="1.7392"
                           zFract="0.24013728"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49351"
                           xFract="0.75850767"
                           y3="3.61828"
                           yFract="0.49958827"
                           z3="1.80498"
                           zFract="0.24921975"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3637"
                           xFract="0.74058436"
                           y3="5.42384"
                           yFract="0.74888809"
                           z3="0.01476"
                           zFract="0.00203796"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61908"
                           xFract="0.49969872"
                           y3="3.63359"
                           yFract="0.50170217"
                           z3="3.57885"
                           zFract="0.49414403"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5925"
                           xFract="0.49602873"
                           y3="5.52764"
                           yFract="0.76322011"
                           z3="5.41845"
                           zFract="0.74814388"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37666"
                           xFract="0.74237379"
                           y3="3.71094"
                           yFract="0.51238215"
                           z3="5.41717"
                           zFract="0.74796715"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41175"
                           xFract="0.74721879"
                           y3="5.42559"
                           yFract="0.74912972"
                           z3="3.64332"
                           zFract="0.50304562"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;;s2;;s1s3;s2s4s8s10;s7;s6;s7s12;s8s12s14;s3s7s10s11s14s15;;s4s8s11;s5;s6s17;s3s7s16s19;s8s15s17s20;s6s17s20s22;s6s13s18s22s23;s4s18;s3s11s16s19s21s25;s9s13s18s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s21s29;s6s13s20s22s24s29s30;s5s13s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.591">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0492"
                           xFract="0.00679321"
                           y3="7.19135"
                           yFract="0.99293423"
                           z3="0.02717"
                           zFract="0.00375145"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02846"
                           xFract="0.00392957"
                           y3="1.74388"
                           yFract="0.24078346"
                           z3="1.84631"
                           zFract="0.25492632"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84484"
                           xFract="0.25472335"
                           y3="7.24098"
                           yFract="0.99978681"
                           z3="1.80992"
                           zFract="0.24990183"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93598"
                           xFract="0.26730736"
                           y3="1.81506"
                           yFract="0.25061153"
                           z3="0.05948"
                           zFract="0.00821261"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1589"
                           xFract="0.98845375"
                           y3="7.12088"
                           yFract="0.9832042"
                           z3="3.70938"
                           zFract="0.51216675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17866"
                           xFract="0.99118208"
                           y3="1.89222"
                           yFract="0.26126527"
                           z3="5.41877"
                           zFract="0.74818806"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79081"
                           xFract="0.24726325"
                           y3="7.23834"
                           yFract="0.9994223"
                           z3="5.42621"
                           zFract="0.74921533"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73446"
                           xFract="0.23948281"
                           y3="1.85395"
                           yFract="0.2559812"
                           z3="3.6110"
                           zFract="0.49858309"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2052"
                           xFract="0.99484655"
                           y3="3.56548"
                           yFract="0.49229799"
                           z3="0.03948"
                           zFract="0.00545114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0918"
                           xFract="0.01267514"
                           y3="5.4972"
                           yFract="0.75901716"
                           z3="1.83613"
                           zFract="0.25352073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7188"
                           xFract="0.23732058"
                           y3="3.61296"
                           yFract="0.49885371"
                           z3="1.87878"
                           zFract="0.25940956"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81253"
                           xFract="0.2502622"
                           y3="5.45472"
                           yFract="0.7531518"
                           z3="7.17547"
                           zFract="0.99074163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23749"
                           xFract="0.99930494"
                           y3="3.65539"
                           yFract="0.50471217"
                           z3="3.60849"
                           zFract="0.49823653"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05108"
                           xFract="0.00705279"
                           y3="5.35936"
                           yFract="0.73998512"
                           z3="5.40446"
                           zFract="0.74621223"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83042"
                           xFract="0.25273233"
                           y3="3.5779"
                           yFract="0.49401286"
                           z3="5.32339"
                           zFract="0.73501862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82255"
                           xFract="0.2516457"
                           y3="5.43897"
                           yFract="0.75097715"
                           z3="3.63825"
                           zFract="0.50234559"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69294"
                           xFract="0.50989683"
                           y3="0.05671"
                           yFract="0.00783014"
                           z3="7.24007"
                           zFract="0.99966117"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66624"
                           xFract="0.50621027"
                           y3="1.8256"
                           yFract="0.25206682"
                           z3="1.85778"
                           zFract="0.25651002"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29746"
                           xFract="0.73143838"
                           y3="7.22142"
                           yFract="0.9970861"
                           z3="1.87132"
                           zFract="0.25837954"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43593"
                           xFract="0.7505574"
                           y3="1.79775"
                           yFract="0.24822148"
                           z3="7.20947"
                           zFract="0.99543612"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69855"
                           xFract="0.51067142"
                           y3="7.20868"
                           yFract="0.99532704"
                           z3="3.6063"
                           zFract="0.49793415"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63037"
                           xFract="0.50125757"
                           y3="1.78535"
                           yFract="0.24650937"
                           z3="5.38667"
                           zFract="0.74375591"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42781"
                           xFract="0.74943625"
                           y3="0.00948"
                           yFract="0.00130894"
                           z3="5.37007"
                           zFract="0.74146389"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41858"
                           xFract="0.74816183"
                           y3="1.84886"
                           yFract="0.25527841"
                           z3="3.65661"
                           zFract="0.50488062"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67505"
                           xFract="0.50742669"
                           y3="3.6827"
                           yFract="0.50848295"
                           z3="0.0193"
                           zFract="0.00266482"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58153"
                           xFract="0.49451407"
                           y3="5.35572"
                           yFract="0.73948253"
                           z3="1.74194"
                           zFract="0.2405156"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49679"
                           xFract="0.75896055"
                           y3="3.61969"
                           yFract="0.49978295"
                           z3="1.80593"
                           zFract="0.24935092"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37047"
                           xFract="0.74151912"
                           y3="5.4166"
                           yFract="0.74788844"
                           z3="0.01294"
                           zFract="0.00178667"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6139"
                           xFract="0.4989835"
                           y3="3.62677"
                           yFract="0.50076051"
                           z3="3.5758"
                           zFract="0.49372291"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59149"
                           xFract="0.49588928"
                           y3="5.5165"
                           yFract="0.76168198"
                           z3="5.41354"
                           zFract="0.74746594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37835"
                           xFract="0.74260714"
                           y3="3.7078"
                           yFract="0.5119486"
                           z3="5.41515"
                           zFract="0.74768824"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41374"
                           xFract="0.74749355"
                           y3="5.42716"
                           yFract="0.7493465"
                           z3="3.64227"
                           zFract="0.50290065"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;;s2;;s1s3;s2s4s8s10;s7;s6;s7s12;s8s12s14;s3s7s10s11s14s15;;s4s8s11;s5;s6s17;s3s7s16s19;s8s15s17s20;s6s17s20s22;s6s13s18s22s23;s4s18;s3s11s16s19s21s25;s9s13s18s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s21s29;s6s13s20s22s24s29s30;s5s13s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.592">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04698"
                           xFract="0.00648669"
                           y3="7.19318"
                           yFract="0.99318691"
                           z3="0.0326"
                           zFract="0.00450119"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02421"
                           xFract="0.00334276"
                           y3="1.74286"
                           yFract="0.24064263"
                           z3="1.85196"
                           zFract="0.25570644"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83775"
                           xFract="0.25374441"
                           y3="0.0018"
                           yFract="0.00024853"
                           z3="1.81493"
                           zFract="0.25059358"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92942"
                           xFract="0.2664016"
                           y3="1.82241"
                           yFract="0.25162637"
                           z3="0.05377"
                           zFract="0.00742421"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16035"
                           xFract="0.98865396"
                           y3="7.12513"
                           yFract="0.98379101"
                           z3="3.70951"
                           zFract="0.5121847"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17648"
                           xFract="0.99088108"
                           y3="1.89019"
                           yFract="0.26098498"
                           z3="5.42137"
                           zFract="0.74854705"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79196"
                           xFract="0.24742203"
                           y3="0.00009"
                           yFract="0.00001243"
                           z3="5.42041"
                           zFract="0.7484145"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73793"
                           xFract="0.23996192"
                           y3="1.85901"
                           yFract="0.25667985"
                           z3="3.61055"
                           zFract="0.49852096"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20179"
                           xFract="0.99437572"
                           y3="3.56566"
                           yFract="0.49232284"
                           z3="0.04337"
                           zFract="0.00598824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09239"
                           xFract="0.0127566"
                           y3="5.49736"
                           yFract="0.75903925"
                           z3="1.83914"
                           zFract="0.25393633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71723"
                           xFract="0.23710381"
                           y3="3.61193"
                           yFract="0.4987115"
                           z3="1.87165"
                           zFract="0.2584251"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81439"
                           xFract="0.25051902"
                           y3="5.45002"
                           yFract="0.75250286"
                           z3="7.17993"
                           zFract="0.99135743"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.24047"
                           xFract="0.9997164"
                           y3="3.65674"
                           yFract="0.50489857"
                           z3="3.61826"
                           zFract="0.4995855"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05007"
                           xFract="0.00691334"
                           y3="5.36183"
                           yFract="0.74032616"
                           z3="5.40051"
                           zFract="0.74566684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83483"
                           xFract="0.25334124"
                           y3="3.58636"
                           yFract="0.49518096"
                           z3="5.32547"
                           zFract="0.73530581"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81972"
                           xFract="0.25125495"
                           y3="5.43563"
                           yFract="0.75051598"
                           z3="3.63964"
                           zFract="0.50253751"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69687"
                           xFract="0.51043945"
                           y3="0.05828"
                           yFract="0.00804692"
                           z3="7.23875"
                           zFract="0.99947891"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67669"
                           xFract="0.50765313"
                           y3="1.81837"
                           yFract="0.25106855"
                           z3="1.85588"
                           zFract="0.25624768"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29788"
                           xFract="0.73149637"
                           y3="7.22233"
                           yFract="0.99721175"
                           z3="1.86925"
                           zFract="0.25809373"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4214"
                           xFract="0.7485512"
                           y3="1.79104"
                           yFract="0.247295"
                           z3="7.20165"
                           zFract="0.99435639"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70203"
                           xFract="0.51115191"
                           y3="7.21504"
                           yFract="0.99620519"
                           z3="3.60163"
                           zFract="0.49728934"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62364"
                           xFract="0.50032834"
                           y3="1.7877"
                           yFract="0.24683384"
                           z3="5.38312"
                           zFract="0.74326575"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43058"
                           xFract="0.74981871"
                           y3="0.01409"
                           yFract="0.00194545"
                           z3="5.37804"
                           zFract="0.74256433"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42185"
                           xFract="0.74861333"
                           y3="1.84632"
                           yFract="0.2549277"
                           z3="3.65893"
                           zFract="0.50520095"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67524"
                           xFract="0.50745293"
                           y3="3.67892"
                           yFract="0.50796104"
                           z3="0.01813"
                           zFract="0.00250327"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58512"
                           xFract="0.49500975"
                           y3="5.35923"
                           yFract="0.73996717"
                           z3="1.74529"
                           zFract="0.24097815"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49979"
                           xFract="0.75937477"
                           y3="3.62112"
                           yFract="0.49998039"
                           z3="1.80702"
                           zFract="0.24950142"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37806"
                           xFract="0.74256709"
                           y3="5.41002"
                           yFract="0.74697992"
                           z3="0.01106"
                           zFract="0.00152709"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60893"
                           xFract="0.49829728"
                           y3="3.62019"
                           yFract="0.49985199"
                           z3="3.5730"
                           zFract="0.4933363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59061"
                           xFract="0.49576777"
                           y3="5.50503"
                           yFract="0.76009828"
                           z3="5.40891"
                           zFract="0.74682666"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38011"
                           xFract="0.74285014"
                           y3="3.70425"
                           yFract="0.51145844"
                           z3="5.41334"
                           zFract="0.74743832"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41561"
                           xFract="0.74775175"
                           y3="5.42825"
                           yFract="0.749497"
                           z3="3.64078"
                           zFract="0.50269492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3s7;;s1;s2s4s8s10;;s6;s12;s8s12s14;s10s11s14s15;s7;s3s4s8s11;s5;s6s17;s16s19;s7s8s15s17s20;s6s17s20s22;s6s13s18s22s23;s4s18;s11s16s19s21s25;s9s13s18s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s29;s6s13s20s22s24s29s30;s5s13s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.593">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04423"
                           xFract="0.00610699"
                           y3="7.1955"
                           yFract="0.99350724"
                           z3="0.03753"
                           zFract="0.0051819"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01947"
                           xFract="0.00268829"
                           y3="1.74172"
                           yFract="0.24048522"
                           z3="1.85724"
                           zFract="0.25643546"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8311"
                           xFract="0.25282622"
                           y3="0.00515"
                           yFract="0.00071108"
                           z3="1.82008"
                           zFract="0.25130466"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92225"
                           xFract="0.26541162"
                           y3="1.82979"
                           yFract="0.25264535"
                           z3="0.04773"
                           zFract="0.00659024"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1625"
                           xFract="0.98895081"
                           y3="7.13045"
                           yFract="0.98452556"
                           z3="3.70893"
                           zFract="0.51210462"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17488"
                           xFract="0.99066016"
                           y3="1.88767"
                           yFract="0.26063704"
                           z3="5.42419"
                           zFract="0.74893642"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79307"
                           xFract="0.24757529"
                           y3="0.00483"
                           yFract="0.00066689"
                           z3="5.4147"
                           zFract="0.7476261"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7418"
                           xFract="0.24049627"
                           y3="1.86299"
                           yFract="0.25722939"
                           z3="3.61023"
                           zFract="0.49847677"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19896"
                           xFract="0.99398497"
                           y3="3.56621"
                           yFract="0.49239878"
                           z3="0.04682"
                           zFract="0.0064646"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09212"
                           xFract="0.01271932"
                           y3="5.49718"
                           yFract="0.7590144"
                           z3="1.84177"
                           zFract="0.25429947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71635"
                           xFract="0.2369823"
                           y3="3.6110"
                           yFract="0.49858309"
                           z3="1.86387"
                           zFract="0.25735089"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8163"
                           xFract="0.25078274"
                           y3="5.44494"
                           yFract="0.75180144"
                           z3="7.18464"
                           zFract="0.99200776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00045"
                           xFract="0.00006213"
                           y3="3.65794"
                           yFract="0.50506426"
                           z3="3.62782"
                           zFract="0.50090549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04862"
                           xFract="0.00671313"
                           y3="5.36445"
                           yFract="0.74068791"
                           z3="5.39741"
                           zFract="0.74523881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8393"
                           xFract="0.25395843"
                           y3="3.59481"
                           yFract="0.49634768"
                           z3="5.32868"
                           zFract="0.73574903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81724"
                           xFract="0.25091253"
                           y3="5.43257"
                           yFract="0.75009348"
                           z3="3.64075"
                           zFract="0.50269077"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70008"
                           xFract="0.51088267"
                           y3="0.05931"
                           yFract="0.00818913"
                           z3="7.23733"
                           zFract="0.99928285"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68655"
                           xFract="0.50901454"
                           y3="1.81159"
                           yFract="0.25013241"
                           z3="1.85384"
                           zFract="0.25596601"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29981"
                           xFract="0.73176285"
                           y3="7.22314"
                           yFract="0.99732358"
                           z3="1.86653"
                           zFract="0.25771817"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40734"
                           xFract="0.74660988"
                           y3="1.78458"
                           yFract="0.24640305"
                           z3="7.19428"
                           zFract="0.99333879"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70418"
                           xFract="0.51144877"
                           y3="7.22154"
                           yFract="0.99710267"
                           z3="3.59731"
                           zFract="0.49669287"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61684"
                           xFract="0.49938944"
                           y3="1.79027"
                           yFract="0.24718869"
                           z3="5.37979"
                           zFract="0.74280596"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43349"
                           xFract="0.7502205"
                           y3="0.01839"
                           yFract="0.00253917"
                           z3="5.38677"
                           zFract="0.74376971"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42538"
                           xFract="0.74910073"
                           y3="1.84381"
                           yFract="0.25458114"
                           z3="3.66085"
                           zFract="0.50546605"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67476"
                           xFract="0.50738665"
                           y3="3.6744"
                           yFract="0.50733694"
                           z3="0.01661"
                           zFract="0.0022934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58856"
                           xFract="0.49548472"
                           y3="5.36315"
                           yFract="0.74050842"
                           z3="1.74919"
                           zFract="0.24151663"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50249"
                           xFract="0.75974757"
                           y3="3.62254"
                           yFract="0.50017646"
                           z3="1.80828"
                           zFract="0.24967539"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3864"
                           xFract="0.74371863"
                           y3="5.40411"
                           yFract="0.74616391"
                           z3="0.00912"
                           zFract="0.00125923"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6042"
                           xFract="0.49764419"
                           y3="3.61386"
                           yFract="0.49897798"
                           z3="3.57039"
                           zFract="0.49297593"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58987"
                           xFract="0.4956656"
                           y3="5.49331"
                           yFract="0.75848005"
                           z3="5.40457"
                           zFract="0.74622742"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38194"
                           xFract="0.74310282"
                           y3="3.7003"
                           yFract="0.51091305"
                           z3="5.41172"
                           zFract="0.74721465"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41734"
                           xFract="0.74799062"
                           y3="5.42888"
                           yFract="0.74958398"
                           z3="3.63889"
                           zFract="0.50243396"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3s7;;s1;s2s4s8s10;;s2s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;s7;s3s4s8s11;s5;s6s17;s16s19;s7s8s15s17s20;s6s17s20s22;s6s18s22s23;s4s18;s11s16s19s21s25;s9s18s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s29;s6s20s22s24s29s30;s5s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.594">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04099"
                           xFract="0.00565963"
                           y3="7.19827"
                           yFract="0.9938897"
                           z3="0.04196"
                           zFract="0.00579356"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01424"
                           xFract="0.00196617"
                           y3="1.7405"
                           yFract="0.24031677"
                           z3="1.86217"
                           zFract="0.25711617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82489"
                           xFract="0.25196879"
                           y3="0.00854"
                           yFract="0.00117915"
                           z3="1.82533"
                           zFract="0.25202954"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91449"
                           xFract="0.26434017"
                           y3="1.83715"
                           yFract="0.25366157"
                           z3="0.0414"
                           zFract="0.00571624"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16532"
                           xFract="0.98934018"
                           y3="7.1368"
                           yFract="0.98540233"
                           z3="3.70767"
                           zFract="0.51193065"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17389"
                           xFract="0.99052347"
                           y3="1.88468"
                           yFract="0.2602242"
                           z3="5.42724"
                           zFract="0.74935754"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79416"
                           xFract="0.24772579"
                           y3="0.00997"
                           yFract="0.00137659"
                           z3="5.40911"
                           zFract="0.74685427"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74605"
                           xFract="0.24108308"
                           y3="1.86594"
                           yFract="0.2576367"
                           z3="3.61002"
                           zFract="0.49844778"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19666"
                           xFract="0.9936674"
                           y3="3.56708"
                           yFract="0.49251891"
                           z3="0.04984"
                           zFract="0.00688158"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0910"
                           xFract="0.01256468"
                           y3="5.49666"
                           yFract="0.7589426"
                           z3="1.84403"
                           zFract="0.25461151"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71617"
                           xFract="0.23695745"
                           y3="3.61015"
                           yFract="0.49846573"
                           z3="1.85549"
                           zFract="0.25619384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81823"
                           xFract="0.25104922"
                           y3="5.43956"
                           yFract="0.75105861"
                           z3="7.18956"
                           zFract="0.99268708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00249"
                           xFract="0.0003438"
                           y3="3.65895"
                           yFract="0.50520371"
                           z3="3.63711"
                           zFract="0.50218819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04675"
                           xFract="0.00645493"
                           y3="5.36723"
                           yFract="0.74107176"
                           z3="5.3952"
                           zFract="0.74493367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84377"
                           xFract="0.25457561"
                           y3="3.60322"
                           yFract="0.49750888"
                           z3="5.3330"
                           zFract="0.73634551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81514"
                           xFract="0.25062257"
                           y3="5.42982"
                           yFract="0.74971377"
                           z3="3.64155"
                           zFract="0.50280123"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70249"
                           xFract="0.51121543"
                           y3="0.05975"
                           yFract="0.00824989"
                           z3="7.2358"
                           zFract="0.99907159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69576"
                           xFract="0.51028619"
                           y3="1.80528"
                           yFract="0.24926117"
                           z3="1.85161"
                           zFract="0.25565811"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30325"
                           xFract="0.73223782"
                           y3="7.22381"
                           yFract="0.99741609"
                           z3="1.86317"
                           zFract="0.25725424"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39381"
                           xFract="0.74474175"
                           y3="1.77846"
                           yFract="0.24555804"
                           z3="7.18739"
                           zFract="0.99238746"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70503"
                           xFract="0.51156613"
                           y3="7.22812"
                           yFract="0.99801119"
                           z3="3.59339"
                           zFract="0.49615162"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60996"
                           xFract="0.49843949"
                           y3="1.79306"
                           yFract="0.24757391"
                           z3="5.37667"
                           zFract="0.74237517"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43649"
                           xFract="0.75063472"
                           y3="0.02231"
                           yFract="0.00308042"
                           z3="5.39617"
                           zFract="0.7450676"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42915"
                           xFract="0.74962126"
                           y3="1.84136"
                           yFract="0.25424286"
                           z3="3.6624"
                           zFract="0.50568006"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67367"
                           xFract="0.50723615"
                           y3="3.66919"
                           yFract="0.50661758"
                           z3="0.01477"
                           zFract="0.00203934"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59187"
                           xFract="0.49594175"
                           y3="5.36745"
                           yFract="0.74110214"
                           z3="1.75362"
                           zFract="0.2421283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5049"
                           xFract="0.76008033"
                           y3="3.62394"
                           yFract="0.50036976"
                           z3="1.80974"
                           zFract="0.24987698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39543"
                           xFract="0.74496543"
                           y3="5.39885"
                           yFract="0.74543764"
                           z3="0.00712"
                           zFract="0.00098308"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59974"
                           xFract="0.49702838"
                           y3="3.60779"
                           yFract="0.49813987"
                           z3="3.56794"
                           zFract="0.49263765"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58932"
                           xFract="0.49558966"
                           y3="5.48142"
                           yFract="0.75683836"
                           z3="5.4005"
                           zFract="0.74566546"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38383"
                           xFract="0.74336378"
                           y3="3.69596"
                           yFract="0.51031381"
                           z3="5.41028"
                           zFract="0.74701582"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41891"
                           xFract="0.74820739"
                           y3="5.4291"
                           yFract="0.74961436"
                           z3="3.63662"
                           zFract="0.50212053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3s7;;s1;s2s4s8s10;;s2s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;s7;s3s4s8s11;s5;s6s17;s16s19;s7s8s15s17s20;s6s17s20s22;s6s18s22s23;s4s11s18;s11s16s19s21s25;s9s18s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s29;s6s20s22s24s29s30;s5s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.595">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03729"
                           xFract="0.00514876"
                           y3="7.20149"
                           yFract="0.9943343"
                           z3="0.04588"
                           zFract="0.00633481"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00852"
                           xFract="0.00117639"
                           y3="1.73923"
                           yFract="0.24014142"
                           z3="1.86674"
                           zFract="0.25774716"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81914"
                           xFract="0.25117487"
                           y3="0.01196"
                           yFract="0.00165136"
                           z3="1.83067"
                           zFract="0.25276685"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90615"
                           xFract="0.26318863"
                           y3="1.84446"
                           yFract="0.25467089"
                           z3="0.03481"
                           zFract="0.00480634"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16877"
                           xFract="0.98981653"
                           y3="7.14414"
                           yFract="0.98641579"
                           z3="3.70574"
                           zFract="0.51166417"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17354"
                           xFract="0.99047514"
                           y3="1.88126"
                           yFract="0.25975199"
                           z3="5.43055"
                           zFract="0.74981457"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79525"
                           xFract="0.24787629"
                           y3="0.01544"
                           yFract="0.00213185"
                           z3="5.40368"
                           zFract="0.74610453"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75065"
                           xFract="0.24171822"
                           y3="1.86791"
                           yFract="0.25790871"
                           z3="3.60993"
                           zFract="0.49843535"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19488"
                           xFract="0.99342163"
                           y3="3.56824"
                           yFract="0.49267907"
                           z3="0.05239"
                           zFract="0.00723367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08904"
                           xFract="0.01229406"
                           y3="5.4958"
                           yFract="0.75882386"
                           z3="1.84594"
                           zFract="0.25487523"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71666"
                           xFract="0.2370251"
                           y3="3.60938"
                           yFract="0.49835941"
                           z3="1.84657"
                           zFract="0.25496222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82019"
                           xFract="0.25131984"
                           y3="5.43396"
                           yFract="0.7502854"
                           z3="7.19468"
                           zFract="0.99339402"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00411"
                           xFract="0.00056748"
                           y3="3.65976"
                           yFract="0.50531555"
                           z3="3.6461"
                           zFract="0.50342947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04447"
                           xFract="0.00614012"
                           y3="5.37022"
                           yFract="0.7414846"
                           z3="5.3939"
                           zFract="0.74475418"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84822"
                           xFract="0.25519004"
                           y3="3.61156"
                           yFract="0.49866041"
                           z3="5.33843"
                           zFract="0.73709524"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81341"
                           xFract="0.25038371"
                           y3="5.42739"
                           yFract="0.74937826"
                           z3="3.64201"
                           zFract="0.50286475"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70402"
                           xFract="0.51142668"
                           y3="0.05952"
                           yFract="0.00821813"
                           z3="7.23414"
                           zFract="0.99884239"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70429"
                           xFract="0.51146396"
                           y3="1.79948"
                           yFract="0.24846034"
                           z3="1.84917"
                           zFract="0.25532121"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30824"
                           xFract="0.73292681"
                           y3="7.2243"
                           yFract="0.99748375"
                           z3="1.85919"
                           zFract="0.25670471"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3809"
                           xFract="0.74295922"
                           y3="1.77277"
                           yFract="0.2447724"
                           z3="7.18098"
                           zFract="0.99150241"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70463"
                           xFract="0.5115109"
                           y3="7.23475"
                           yFract="0.99892662"
                           z3="3.58992"
                           zFract="0.4956725"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60302"
                           xFract="0.49748126"
                           y3="1.79604"
                           yFract="0.24798537"
                           z3="5.37375"
                           zFract="0.741972"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43957"
                           xFract="0.75105999"
                           y3="0.0258"
                           yFract="0.00356229"
                           z3="5.40615"
                           zFract="0.74644558"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43315"
                           xFract="0.75017356"
                           y3="1.83897"
                           yFract="0.25391286"
                           z3="3.66361"
                           zFract="0.50584713"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67199"
                           xFract="0.50700419"
                           y3="3.66336"
                           yFract="0.50581261"
                           z3="0.01268"
                           zFract="0.00175077"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59505"
                           xFract="0.49638082"
                           y3="5.37211"
                           yFract="0.74174556"
                           z3="1.75851"
                           zFract="0.24280348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5070"
                           xFract="0.76037028"
                           y3="3.6253"
                           yFract="0.50055754"
                           z3="1.8114"
                           zFract="0.25010618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4051"
                           xFract="0.7463006"
                           y3="5.39422"
                           yFract="0.74479836"
                           z3="0.00507"
                           zFract="0.00070003"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59559"
                           xFract="0.49645538"
                           y3="3.60197"
                           yFract="0.49733629"
                           z3="3.56559"
                           zFract="0.49231318"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58896"
                           xFract="0.49553995"
                           y3="5.46943"
                           yFract="0.75518286"
                           z3="5.3967"
                           zFract="0.74514078"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38576"
                           xFract="0.74363026"
                           y3="3.69123"
                           yFract="0.50966072"
                           z3="5.40899"
                           zFract="0.7468377"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42032"
                           xFract="0.74840208"
                           y3="5.42893"
                           yFract="0.74959089"
                           z3="3.63402"
                           zFract="0.50176154"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3s7;;s1;s2s4s8s10;;s2s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;s7;s3s4s8s11;s5;s6s17;s16s19;s7s8s15s17s20;s6s17s20s22;s6s18s22s23;s4s11s18;s11s16s19s21s25;s9s18s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s29;s6s20s22s24s29s30;s5s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.596">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03321"
                           xFract="0.00458542"
                           y3="7.20512"
                           yFract="0.9948355"
                           z3="0.04931"
                           zFract="0.0068084"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00233"
                           xFract="0.00032171"
                           y3="1.73796"
                           yFract="0.23996607"
                           z3="1.87094"
                           zFract="0.25832707"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81386"
                           xFract="0.25044584"
                           y3="0.01543"
                           yFract="0.00213047"
                           z3="1.83605"
                           zFract="0.25350969"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89727"
                           xFract="0.26196254"
                           y3="1.85166"
                           yFract="0.25566501"
                           z3="0.02798"
                           zFract="0.00386329"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17279"
                           xFract="0.99037159"
                           y3="7.15246"
                           yFract="0.98756456"
                           z3="3.7032"
                           zFract="0.51131346"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17386"
                           xFract="0.99051933"
                           y3="1.87742"
                           yFract="0.25922179"
                           z3="5.43412"
                           zFract="0.75030749"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79634"
                           xFract="0.24802679"
                           y3="0.02117"
                           yFract="0.00292301"
                           z3="5.39844"
                           zFract="0.74538103"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75556"
                           xFract="0.24239616"
                           y3="1.86895"
                           yFract="0.2580523"
                           z3="3.60993"
                           zFract="0.49843535"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19357"
                           xFract="0.99324075"
                           y3="3.56965"
                           yFract="0.49287376"
                           z3="0.05445"
                           zFract="0.0075181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08627"
                           xFract="0.01191159"
                           y3="5.49459"
                           yFract="0.75865679"
                           z3="1.84752"
                           zFract="0.25509339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7178"
                           xFract="0.23718251"
                           y3="3.60866"
                           yFract="0.49826"
                           z3="1.83716"
                           zFract="0.25366295"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82215"
                           xFract="0.25159047"
                           y3="5.4282"
                           yFract="0.74949009"
                           z3="7.19998"
                           zFract="0.9941258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00532"
                           xFract="0.00073455"
                           y3="3.66033"
                           yFract="0.50539425"
                           z3="3.65476"
                           zFract="0.50462518"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0418"
                           xFract="0.00577147"
                           y3="5.37347"
                           yFract="0.74193334"
                           z3="5.39352"
                           zFract="0.74470171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8526"
                           xFract="0.2557948"
                           y3="3.61981"
                           yFract="0.49979952"
                           z3="5.34494"
                           zFract="0.7379941"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81208"
                           xFract="0.25020007"
                           y3="5.42529"
                           yFract="0.7490883"
                           z3="3.64212"
                           zFract="0.50287994"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70457"
                           xFract="0.51150262"
                           y3="0.05856"
                           yFract="0.00808558"
                           z3="7.23235"
                           zFract="0.99859524"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71209"
                           xFract="0.51254093"
                           y3="1.79421"
                           yFract="0.2477327"
                           z3="1.84651"
                           zFract="0.25495394"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31475"
                           xFract="0.73382567"
                           y3="7.22459"
                           yFract="0.99752379"
                           z3="1.8546"
                           zFract="0.25607095"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36865"
                           xFract="0.74126782"
                           y3="1.76759"
                           yFract="0.24405718"
                           z3="7.17505"
                           zFract="0.99068363"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70302"
                           xFract="0.51128861"
                           y3="7.24137"
                           yFract="0.99984066"
                           z3="3.58695"
                           zFract="0.49526243"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59604"
                           xFract="0.49651751"
                           y3="1.7992"
                           yFract="0.24842168"
                           z3="5.37101"
                           zFract="0.74159368"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44268"
                           xFract="0.7514894"
                           y3="0.02879"
                           yFract="0.00397513"
                           z3="5.41661"
                           zFract="0.74788982"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43736"
                           xFract="0.75075485"
                           y3="1.83665"
                           yFract="0.25359253"
                           z3="3.66448"
                           zFract="0.50596726"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66979"
                           xFract="0.50670043"
                           y3="3.65698"
                           yFract="0.50493171"
                           z3="0.01039"
                           zFract="0.00143458"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59811"
                           xFract="0.49680332"
                           y3="5.3771"
                           yFract="0.74243454"
                           z3="1.76383"
                           zFract="0.24353803"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50878"
                           xFract="0.76061605"
                           y3="3.62661"
                           yFract="0.50073842"
                           z3="1.8133"
                           zFract="0.25036852"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41531"
                           xFract="0.74771033"
                           y3="5.39022"
                           yFract="0.74424607"
                           z3="0.00295"
                           zFract="0.00040732"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59176"
                           xFract="0.49592656"
                           y3="3.59642"
                           yFract="0.49656998"
                           z3="3.56331"
                           zFract="0.49199837"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58883"
                           xFract="0.495522"
                           y3="5.45742"
                           yFract="0.7535246"
                           z3="5.39316"
                           zFract="0.744652"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38774"
                           xFract="0.74390364"
                           y3="3.68612"
                           yFract="0.50895517"
                           z3="5.40785"
                           zFract="0.7466803"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42157"
                           xFract="0.74857467"
                           y3="5.42842"
                           yFract="0.74952047"
                           z3="3.63111"
                           zFract="0.50135975"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3s7;;s1;s2s4s8s10;;s2s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;s7;s3s4s8;s5;s6s17;s16s19;s7s8s15s17s20;s6s17s20s22;s6s18s22s23;s4s11s18;s11s16s19s21s25;s9s18s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s29;s6s20s22s24s29s30;s5s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.597">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02878"
                           xFract="0.00397375"
                           y3="7.20916"
                           yFract="0.99539332"
                           z3="0.05224"
                           zFract="0.00721296"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23822"
                           xFract="0.99940573"
                           y3="1.73674"
                           yFract="0.23979762"
                           z3="1.87477"
                           zFract="0.25885589"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80906"
                           xFract="0.24978309"
                           y3="0.01896"
                           yFract="0.00261787"
                           z3="1.84145"
                           zFract="0.25425528"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88784"
                           xFract="0.26066051"
                           y3="1.85869"
                           yFract="0.25663567"
                           z3="0.02094"
                           zFract="0.00289126"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17735"
                           xFract="0.9910012"
                           y3="7.16168"
                           yFract="0.98883759"
                           z3="3.70007"
                           zFract="0.51088129"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17486"
                           xFract="0.9906574"
                           y3="1.87319"
                           yFract="0.25863773"
                           z3="5.43796"
                           zFract="0.75083769"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79745"
                           xFract="0.24818005"
                           y3="0.0271"
                           yFract="0.00374179"
                           z3="5.39344"
                           zFract="0.74469066"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76074"
                           xFract="0.24311138"
                           y3="1.86913"
                           yFract="0.25807716"
                           z3="3.6100"
                           zFract="0.49844502"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19271"
                           xFract="0.99312201"
                           y3="3.57127"
                           yFract="0.49309743"
                           z3="0.05602"
                           zFract="0.00773487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08271"
                           xFract="0.01142005"
                           y3="5.49303"
                           yFract="0.75844139"
                           z3="1.84878"
                           zFract="0.25526736"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71958"
                           xFract="0.23742828"
                           y3="3.6080"
                           yFract="0.49816887"
                           z3="1.82732"
                           zFract="0.25230431"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82411"
                           xFract="0.25186109"
                           y3="5.42234"
                           yFract="0.74868098"
                           z3="7.20544"
                           zFract="0.99487969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00618"
                           xFract="0.00085329"
                           y3="3.66063"
                           yFract="0.50543567"
                           z3="3.66304"
                           zFract="0.50576843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03875"
                           xFract="0.00535034"
                           y3="5.37701"
                           yFract="0.74242212"
                           z3="5.39407"
                           zFract="0.74477765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85685"
                           xFract="0.25638162"
                           y3="3.62793"
                           yFract="0.50092067"
                           z3="5.35251"
                           zFract="0.73903932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81112"
                           xFract="0.25006752"
                           y3="5.42352"
                           yFract="0.74884391"
                           z3="3.64186"
                           zFract="0.50284404"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70407"
                           xFract="0.51143358"
                           y3="0.05679"
                           yFract="0.00784119"
                           z3="7.23043"
                           zFract="0.99833014"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71914"
                           xFract="0.51351435"
                           y3="1.7895"
                           yFract="0.24708237"
                           z3="1.8436"
                           zFract="0.25455214"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.32278"
                           xFract="0.7349344"
                           y3="7.22463"
                           yFract="0.99752931"
                           z3="1.84943"
                           zFract="0.25535711"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35713"
                           xFract="0.73967722"
                           y3="1.76302"
                           yFract="0.24342619"
                           z3="7.16964"
                           zFract="0.98993666"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70028"
                           xFract="0.51091028"
                           y3="0.00542"
                           yFract="0.00074836"
                           z3="3.5845"
                           zFract="0.49492415"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58904"
                           xFract="0.495551"
                           y3="1.80252"
                           yFract="0.24888009"
                           z3="5.36845"
                           zFract="0.74124021"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44582"
                           xFract="0.75192295"
                           y3="0.03123"
                           yFract="0.00431203"
                           z3="5.42744"
                           zFract="0.74938516"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44176"
                           xFract="0.75136237"
                           y3="1.83439"
                           yFract="0.25328049"
                           z3="3.66506"
                           zFract="0.50604734"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6671"
                           xFract="0.50632901"
                           y3="3.6501"
                           yFract="0.50398176"
                           z3="0.00795"
                           zFract="0.00109768"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60108"
                           xFract="0.4972134"
                           y3="5.38239"
                           yFract="0.74316495"
                           z3="1.76953"
                           zFract="0.24432504"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51021"
                           xFract="0.7608135"
                           y3="3.62785"
                           yFract="0.50090963"
                           z3="1.81542"
                           zFract="0.25066123"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42602"
                           xFract="0.74918909"
                           y3="5.3868"
                           yFract="0.74377386"
                           z3="0.0008"
                           zFract="0.00011046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58829"
                           xFract="0.49544744"
                           y3="3.59115"
                           yFract="0.49584233"
                           z3="3.56108"
                           zFract="0.49169047"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58896"
                           xFract="0.49553995"
                           y3="5.44545"
                           yFract="0.75187186"
                           z3="5.38987"
                           zFract="0.74419774"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38976"
                           xFract="0.74418255"
                           y3="3.68061"
                           yFract="0.50819438"
                           z3="5.40685"
                           zFract="0.74654223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42265"
                           xFract="0.74872379"
                           y3="5.42762"
                           yFract="0.74941001"
                           z3="3.62793"
                           zFract="0.50092067"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;s2;s1;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;s7;s3s4s8;s5;s6s17;s3s7s8s18;s7s8s15s17s20s21;s6s17s20s21s22;s2s6s18s21s22s23;s4s11s18;s11s16s19s25;s2s9s18s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s29;s6s20s22s24s29s30;s5s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.598">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02407"
                           xFract="0.00332343"
                           y3="7.21359"
                           yFract="0.99600498"
                           z3="0.05467"
                           zFract="0.00754847"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23117"
                           xFract="0.99843231"
                           y3="1.73564"
                           yFract="0.23964574"
                           z3="1.87822"
                           zFract="0.25933224"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80472"
                           xFract="0.24918385"
                           y3="0.02254"
                           yFract="0.00311217"
                           z3="1.84681"
                           zFract="0.25499536"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87789"
                           xFract="0.25928668"
                           y3="1.86549"
                           yFract="0.25757457"
                           z3="0.01373"
                           zFract="0.00189575"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18239"
                           xFract="0.99169709"
                           y3="7.17176"
                           yFract="0.99022937"
                           z3="3.69639"
                           zFract="0.51037318"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17656"
                           xFract="0.99089213"
                           y3="1.86861"
                           yFract="0.25800536"
                           z3="5.44209"
                           zFract="0.75140793"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79859"
                           xFract="0.24833746"
                           y3="0.03316"
                           yFract="0.00457851"
                           z3="5.38872"
                           zFract="0.74403896"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76615"
                           xFract="0.24385836"
                           y3="1.86851"
                           yFract="0.25799155"
                           z3="3.61011"
                           zFract="0.49846021"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19228"
                           xFract="0.99306264"
                           y3="3.57308"
                           yFract="0.49334735"
                           z3="0.05707"
                           zFract="0.00787985"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07838"
                           xFract="0.01082219"
                           y3="5.49113"
                           yFract="0.75817905"
                           z3="1.84974"
                           zFract="0.25539991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72197"
                           xFract="0.23775827"
                           y3="3.60736"
                           yFract="0.4980805"
                           z3="1.81711"
                           zFract="0.25089458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82605"
                           xFract="0.25212895"
                           y3="5.41647"
                           yFract="0.74787049"
                           z3="7.21106"
                           zFract="0.99565566"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00673"
                           xFract="0.00092923"
                           y3="3.66066"
                           yFract="0.50543982"
                           z3="3.67092"
                           zFract="0.50685645"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03535"
                           xFract="0.0048809"
                           y3="5.38089"
                           yFract="0.74295784"
                           z3="5.39554"
                           zFract="0.74498062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86091"
                           xFract="0.25694219"
                           y3="3.63589"
                           yFract="0.50201974"
                           z3="5.36109"
                           zFract="0.74022399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81054"
                           xFract="0.24998744"
                           y3="5.42209"
                           yFract="0.74864647"
                           z3="3.64122"
                           zFract="0.50275567"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70243"
                           xFract="0.51120714"
                           y3="0.05415"
                           yFract="0.00747668"
                           z3="7.22837"
                           zFract="0.99804571"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72539"
                           xFract="0.51437731"
                           y3="1.78536"
                           yFract="0.24651075"
                           z3="1.84042"
                           zFract="0.25411307"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3323"
                           xFract="0.73624885"
                           y3="7.2244"
                           yFract="0.99749756"
                           z3="1.8437"
                           zFract="0.25456595"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3464"
                           xFract="0.73819569"
                           y3="1.75912"
                           yFract="0.2428877"
                           z3="7.16475"
                           zFract="0.98926148"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69649"
                           xFract="0.51038699"
                           y3="0.01189"
                           yFract="0.00164169"
                           z3="3.58259"
                           zFract="0.49466043"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58207"
                           xFract="0.49458863"
                           y3="1.8060"
                           yFract="0.24936058"
                           z3="5.36608"
                           zFract="0.74091297"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44895"
                           xFract="0.75235512"
                           y3="0.03305"
                           yFract="0.00456333"
                           z3="5.43854"
                           zFract="0.75091777"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44631"
                           xFract="0.7519906"
                           y3="1.83219"
                           yFract="0.25297672"
                           z3="3.66536"
                           zFract="0.50608876"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66399"
                           xFract="0.5058996"
                           y3="3.6428"
                           yFract="0.50297383"
                           z3="0.00542"
                           zFract="0.00074836"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60395"
                           xFract="0.49760967"
                           y3="5.38797"
                           yFract="0.7439354"
                           z3="1.77556"
                           zFract="0.24515763"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51127"
                           xFract="0.76095985"
                           y3="3.62902"
                           yFract="0.50107117"
                           z3="1.81777"
                           zFract="0.25098571"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43713"
                           xFract="0.75072309"
                           y3="5.38396"
                           yFract="0.74338173"
                           z3="7.24113"
                           zFract="0.99980753"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5852"
                           xFract="0.4950208"
                           y3="3.58616"
                           yFract="0.49515335"
                           z3="3.55886"
                           zFract="0.49138394"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58938"
                           xFract="0.49559794"
                           y3="5.43361"
                           yFract="0.75023707"
                           z3="5.38683"
                           zFract="0.743778"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39181"
                           xFract="0.7444656"
                           y3="3.67472"
                           yFract="0.50738113"
                           z3="5.40599"
                           zFract="0.74642348"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42356"
                           xFract="0.74884943"
                           y3="5.42659"
                           yFract="0.7492678"
                           z3="3.62453"
                           zFract="0.50045122"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a11 a25" order="S"/>
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                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;s2;s1;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;s7;s3s4s8;s5;s6s17;s3s7s8s18;s7s8s15s17s20s21;s6s17s20s21s22;s2s6s18s21s22s23;s4s11s18;s11s16s19s25;s2s9s18s24s25s26;;s8s11s15s16s18s22s24s26s27;s12s15s16s28s29;s6s20s22s24s28s29s30;s5s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.599">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01915"
                           xFract="0.00264411"
                           y3="7.21838"
                           yFract="0.99666636"
                           z3="0.0566"
                           zFract="0.00781496"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22375"
                           xFract="0.99740781"
                           y3="1.73471"
                           yFract="0.23951733"
                           z3="1.88127"
                           zFract="0.25975337"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80086"
                           xFract="0.24865088"
                           y3="0.02618"
                           yFract="0.00361476"
                           z3="1.8521"
                           zFract="0.25572577"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86743"
                           xFract="0.25784243"
                           y3="1.87201"
                           yFract="0.25847481"
                           z3="0.00636"
                           zFract="0.00087815"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18789"
                           xFract="0.9924565"
                           y3="7.18263"
                           yFract="0.99173023"
                           z3="3.69221"
                           zFract="0.50979603"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1790"
                           xFract="0.99122902"
                           y3="1.86369"
                           yFract="0.25732604"
                           z3="5.44649"
                           zFract="0.75201546"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79975"
                           xFract="0.24849762"
                           y3="0.03928"
                           yFract="0.00542352"
                           z3="5.38431"
                           zFract="0.74343005"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77173"
                           xFract="0.24462881"
                           y3="1.86716"
                           yFract="0.25780515"
                           z3="3.61026"
                           zFract="0.49848092"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19223"
                           xFract="0.99305574"
                           y3="3.57505"
                           yFract="0.49361935"
                           z3="0.0576"
                           zFract="0.00795303"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07333"
                           xFract="0.01012492"
                           y3="5.48888"
                           yFract="0.75786839"
                           z3="1.85041"
                           zFract="0.25549242"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72495"
                           xFract="0.23816973"
                           y3="3.60675"
                           yFract="0.49799628"
                           z3="1.80662"
                           zFract="0.24944619"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82796"
                           xFract="0.25239267"
                           y3="5.41066"
                           yFract="0.74706829"
                           z3="7.21683"
                           zFract="0.99645234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00702"
                           xFract="0.00096928"
                           y3="3.66037"
                           yFract="0.50539977"
                           z3="3.67836"
                           zFract="0.50788372"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03163"
                           xFract="0.00436726"
                           y3="5.38516"
                           yFract="0.74354742"
                           z3="5.39792"
                           zFract="0.74530923"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86472"
                           xFract="0.25746825"
                           y3="3.64365"
                           yFract="0.50309119"
                           z3="5.37063"
                           zFract="0.74154121"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81031"
                           xFract="0.24995568"
                           y3="5.4210"
                           yFract="0.74849597"
                           z3="3.6402"
                           zFract="0.50261483"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6996"
                           xFract="0.51081639"
                           y3="0.0506"
                           yFract="0.00698651"
                           z3="7.22618"
                           zFract="0.99774333"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73082"
                           xFract="0.51512705"
                           y3="1.78181"
                           yFract="0.24602059"
                           z3="1.83695"
                           zFract="0.25363395"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34325"
                           xFract="0.73776076"
                           y3="7.22388"
                           yFract="0.99742576"
                           z3="1.83746"
                           zFract="0.25370437"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33651"
                           xFract="0.73683014"
                           y3="1.75599"
                           yFract="0.24245553"
                           z3="7.16042"
                           zFract="0.98866362"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69172"
                           xFract="0.50972838"
                           y3="0.01822"
                           yFract="0.0025157"
                           z3="3.58123"
                           zFract="0.49447265"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57516"
                           xFract="0.49363454"
                           y3="1.80961"
                           yFract="0.24985903"
                           z3="5.36389"
                           zFract="0.74061059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45206"
                           xFract="0.75278453"
                           y3="0.03419"
                           yFract="0.00472073"
                           z3="5.44979"
                           zFract="0.7524711"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45098"
                           xFract="0.75263541"
                           y3="1.83004"
                           yFract="0.25267987"
                           z3="3.66543"
                           zFract="0.50609843"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66052"
                           xFract="0.50542049"
                           y3="3.63516"
                           yFract="0.50191894"
                           z3="0.00286"
                           zFract="0.00039489"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60675"
                           xFract="0.49799628"
                           y3="5.39381"
                           yFract="0.74474175"
                           z3="1.78188"
                           zFract="0.24603025"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51194"
                           xFract="0.76105236"
                           y3="3.63009"
                           yFract="0.50121891"
                           z3="1.82035"
                           zFract="0.25134194"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44857"
                           xFract="0.75230265"
                           y3="5.38166"
                           yFract="0.74306416"
                           z3="7.2389"
                           zFract="0.99949962"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58248"
                           xFract="0.49464524"
                           y3="3.58146"
                           yFract="0.4945044"
                           z3="3.55662"
                           zFract="0.49107466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59012"
                           xFract="0.49570012"
                           y3="5.42197"
                           yFract="0.7486299"
                           z3="5.38405"
                           zFract="0.74339415"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39389"
                           xFract="0.7447528"
                           y3="3.66844"
                           yFract="0.50651403"
                           z3="5.40525"
                           zFract="0.74632131"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4243"
                           xFract="0.74895161"
                           y3="5.42538"
                           yFract="0.74910073"
                           z3="3.62095"
                           zFract="0.49995692"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;s2;s1;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;s7;s3s4s8;s5;s6s17;s3s7s8s18;s7s8s15s17s20s21;s6s17s20s21s22;s2s6s18s21s22s23;s4s11s18;s11s16s19s25;s2s9s18s24s25s26;;s8s11s15s16s18s22s24s26s27;s12s15s16s28s29;s6s20s22s24s28s29s30;s5s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.600">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01407"
                           xFract="0.00194269"
                           y3="7.22352"
                           yFract="0.99737605"
                           z3="0.05805"
                           zFract="0.00801516"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2160"
                           xFract="0.99633774"
                           y3="1.73402"
                           yFract="0.23942206"
                           z3="1.88389"
                           zFract="0.26011512"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79747"
                           xFract="0.24818282"
                           y3="0.02986"
                           yFract="0.00412287"
                           z3="1.85726"
                           zFract="0.25643823"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85647"
                           xFract="0.25632915"
                           y3="1.87816"
                           yFract="0.25932396"
                           z3="7.2414"
                           zFract="0.99984481"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19378"
                           xFract="0.99326975"
                           y3="7.19422"
                           yFract="0.9933305"
                           z3="3.68758"
                           zFract="0.50915675"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18217"
                           xFract="0.99166672"
                           y3="1.85847"
                           yFract="0.25660529"
                           z3="5.45117"
                           zFract="0.75266164"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80095"
                           xFract="0.24866331"
                           y3="0.04536"
                           yFract="0.00626301"
                           z3="5.38027"
                           zFract="0.74287224"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77744"
                           xFract="0.24541721"
                           y3="1.86515"
                           yFract="0.25752762"
                           z3="3.6104"
                           zFract="0.49850025"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19254"
                           xFract="0.99309854"
                           y3="3.57714"
                           yFract="0.49390792"
                           z3="0.05758"
                           zFract="0.00795027"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06759"
                           xFract="0.00933238"
                           y3="5.48628"
                           yFract="0.7575094"
                           z3="1.85083"
                           zFract="0.25555041"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72852"
                           xFract="0.23866265"
                           y3="3.60614"
                           yFract="0.49791205"
                           z3="1.79592"
                           zFract="0.2479688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82981"
                           xFract="0.25264811"
                           y3="5.40499"
                           yFract="0.74628541"
                           z3="7.22273"
                           zFract="0.99726697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00711"
                           xFract="0.0009817"
                           y3="3.65976"
                           yFract="0.50531555"
                           z3="3.68535"
                           zFract="0.50884885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02762"
                           xFract="0.00381359"
                           y3="5.38985"
                           yFract="0.74419498"
                           z3="5.40117"
                           zFract="0.74575797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86819"
                           xFract="0.25794737"
                           y3="3.6512"
                           yFract="0.50413364"
                           z3="5.38108"
                           zFract="0.74298408"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81041"
                           xFract="0.24996949"
                           y3="5.42023"
                           yFract="0.74838965"
                           z3="3.63879"
                           zFract="0.50242015"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69551"
                           xFract="0.51025167"
                           y3="0.04609"
                           yFract="0.0063638"
                           z3="7.22387"
                           zFract="0.99742438"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73541"
                           xFract="0.5157608"
                           y3="1.77884"
                           yFract="0.24561051"
                           z3="1.83319"
                           zFract="0.2531148"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35556"
                           xFract="0.73946044"
                           y3="7.22305"
                           yFract="0.99731116"
                           z3="1.83075"
                           zFract="0.2527779"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32752"
                           xFract="0.73558886"
                           y3="1.75369"
                           yFract="0.24213796"
                           z3="7.15666"
                           zFract="0.98814446"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68608"
                           xFract="0.50894964"
                           y3="0.02437"
                           yFract="0.00336485"
                           z3="3.58044"
                           zFract="0.49436357"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56835"
                           xFract="0.49269426"
                           y3="1.81333"
                           yFract="0.25037266"
                           z3="5.36188"
                           zFract="0.74033307"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45512"
                           xFract="0.75320703"
                           y3="0.03461"
                           yFract="0.00477872"
                           z3="5.46106"
                           zFract="0.75402719"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45574"
                           xFract="0.75329264"
                           y3="1.82793"
                           yFract="0.25238853"
                           z3="3.66528"
                           zFract="0.50607772"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65675"
                           xFract="0.50489995"
                           y3="3.62725"
                           yFract="0.50082678"
                           z3="0.00032"
                           zFract="0.00004418"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60949"
                           xFract="0.4983746"
                           y3="5.39988"
                           yFract="0.74557986"
                           z3="1.78843"
                           zFract="0.24693463"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51221"
                           xFract="0.76108964"
                           y3="3.63107"
                           yFract="0.50135422"
                           z3="1.82315"
                           zFract="0.25172854"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46023"
                           xFract="0.75391259"
                           y3="5.37989"
                           yFract="0.74281977"
                           z3="7.23666"
                           zFract="0.99919034"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58018"
                           xFract="0.49432767"
                           y3="3.57707"
                           yFract="0.49389826"
                           z3="3.55434"
                           zFract="0.49075985"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59122"
                           xFract="0.495852"
                           y3="5.41061"
                           yFract="0.74706138"
                           z3="5.38153"
                           zFract="0.74304621"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39599"
                           xFract="0.74504275"
                           y3="3.66178"
                           yFract="0.50559446"
                           z3="5.40465"
                           zFract="0.74623847"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42489"
                           xFract="0.74903307"
                           y3="5.42405"
                           yFract="0.74891709"
                           z3="3.61724"
                           zFract="0.49944467"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s4;s3s7;s2;s1;s8s10;;s8s10s11;s12s13;s4s8s12s13s14;s10s11s13s14s15;s4s7;s3s8;s5;s6s17;s3s7s8s18;s4s7s8s15s17s20s21;s6s17s20s21s22;s2s6s18s21s22s23;s11s18;s11s16s19s25;s2s9s18s24s25s26;;s8s11s15s16s18s22s24s26s27;s12s15s16s28s29;s6s20s22s24s28s29s30;s5s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.601">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00892"
                           xFract="0.00123161"
                           y3="7.22899"
                           yFract="0.99813131"
                           z3="0.05902"
                           zFract="0.00814909"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2080"
                           xFract="0.99523315"
                           y3="1.73365"
                           yFract="0.23937097"
                           z3="1.88605"
                           zFract="0.26041336"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79455"
                           xFract="0.24777964"
                           y3="0.03357"
                           yFract="0.00463512"
                           z3="1.86223"
                           zFract="0.25712445"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84502"
                           xFract="0.25474821"
                           y3="1.88388"
                           yFract="0.26011374"
                           z3="7.23383"
                           zFract="0.99879959"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20004"
                           xFract="0.99413409"
                           y3="7.20644"
                           yFract="0.99501776"
                           z3="3.68256"
                           zFract="0.50846362"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18608"
                           xFract="0.99220658"
                           y3="1.85297"
                           yFract="0.25584589"
                           z3="5.45612"
                           zFract="0.7533451"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80218"
                           xFract="0.24883314"
                           y3="0.05134"
                           yFract="0.00708869"
                           z3="5.37662"
                           zFract="0.74236827"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78322"
                           xFract="0.24621527"
                           y3="1.86257"
                           yFract="0.25717139"
                           z3="3.6105"
                           zFract="0.49851405"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19318"
                           xFract="0.99318691"
                           y3="3.57933"
                           yFract="0.49421031"
                           z3="0.05701"
                           zFract="0.00787157"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06122"
                           xFract="0.00845285"
                           y3="5.48335"
                           yFract="0.75710484"
                           z3="1.85099"
                           zFract="0.2555725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73265"
                           xFract="0.2392329"
                           y3="3.60552"
                           yFract="0.49782645"
                           z3="1.7851"
                           zFract="0.24647485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8316"
                           xFract="0.25289526"
                           y3="5.39955"
                           yFract="0.74553429"
                           z3="7.22877"
                           zFract="0.99810094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00706"
                           xFract="0.0009748"
                           y3="3.65881"
                           yFract="0.50518438"
                           z3="3.69185"
                           zFract="0.50974633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02335"
                           xFract="0.00322401"
                           y3="5.39498"
                           yFract="0.7449033"
                           z3="5.40525"
                           zFract="0.74632131"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87126"
                           xFract="0.25837125"
                           y3="3.65848"
                           yFract="0.50513882"
                           z3="5.39235"
                           zFract="0.74454016"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81082"
                           xFract="0.2500261"
                           y3="5.4198"
                           yFract="0.74833028"
                           z3="3.63699"
                           zFract="0.50217162"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69013"
                           xFract="0.50950884"
                           y3="0.04059"
                           yFract="0.0056044"
                           z3="7.22146"
                           zFract="0.99709162"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73913"
                           xFract="0.51627444"
                           y3="1.77644"
                           yFract="0.24527913"
                           z3="1.82913"
                           zFract="0.25255422"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36912"
                           xFract="0.74133272"
                           y3="7.22191"
                           yFract="0.99715375"
                           z3="1.82361"
                           zFract="0.25179205"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31946"
                           xFract="0.73447599"
                           y3="1.75228"
                           yFract="0.24194328"
                           z3="7.1535"
                           zFract="0.98770815"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67965"
                           xFract="0.50806183"
                           y3="0.03031"
                           yFract="0.00418501"
                           z3="3.58021"
                           zFract="0.49433181"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56169"
                           xFract="0.49177469"
                           y3="1.81715"
                           yFract="0.2509001"
                           z3="5.36008"
                           zFract="0.74008453"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4581"
                           xFract="0.75361849"
                           y3="0.03426"
                           yFract="0.0047304"
                           z3="5.47222"
                           zFract="0.75556809"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46054"
                           xFract="0.75395539"
                           y3="1.82584"
                           yFract="0.25209996"
                           z3="3.66497"
                           zFract="0.50603491"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65274"
                           xFract="0.50434627"
                           y3="3.61913"
                           yFract="0.49970563"
                           z3="7.24038"
                           zFract="0.99970397"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61218"
                           xFract="0.49874602"
                           y3="5.40617"
                           yFract="0.74644834"
                           z3="1.79516"
                           zFract="0.24786387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51205"
                           xFract="0.76106755"
                           y3="3.63193"
                           yFract="0.50147297"
                           z3="1.82614"
                           zFract="0.25214138"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47203"
                           xFract="0.75554185"
                           y3="5.37862"
                           yFract="0.74264442"
                           z3="7.23441"
                           zFract="0.99887967"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57828"
                           xFract="0.49406533"
                           y3="3.57301"
                           yFract="0.49333768"
                           z3="3.55201"
                           zFract="0.49043814"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59274"
                           xFract="0.49606187"
                           y3="5.3996"
                           yFract="0.7455412"
                           z3="5.37927"
                           zFract="0.74273416"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39812"
                           xFract="0.74533685"
                           y3="3.65476"
                           yFract="0.50462518"
                           z3="5.40418"
                           zFract="0.74617357"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42531"
                           xFract="0.74909106"
                           y3="5.42265"
                           yFract="0.74872379"
                           z3="3.61344"
                           zFract="0.49891999"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s4;s3s7;s2;s1;s8s10;;s8s10s11;s12s13;s4s8s12s13s14;s10s11s13s14s15;s4s7;s3s8;s5;s6s17;s3s7s8s18;s4s7s8s15s17s20s21;s6s17s20s21s22;s2s6s18s21s22s23;s4s12s15s20s22;s11s16s19;s2s9s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s12s15s16s25s28s29;s6s20s22s24s25s28s29s30;s5s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.602">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00379"
                           xFract="0.0005233"
                           y3="7.23477"
                           yFract="0.99892938"
                           z3="0.0595"
                           zFract="0.00821537"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19979"
                           xFract="0.99409957"
                           y3="1.73369"
                           yFract="0.23937649"
                           z3="1.88772"
                           zFract="0.26064394"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79208"
                           xFract="0.2474386"
                           y3="0.03729"
                           yFract="0.00514876"
                           z3="1.86695"
                           zFract="0.25777616"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83311"
                           xFract="0.25310375"
                           y3="1.88907"
                           yFract="0.26083034"
                           z3="7.22623"
                           zFract="0.99775023"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20661"
                           xFract="0.99504123"
                           y3="7.2192"
                           yFract="0.99677958"
                           z3="3.6772"
                           zFract="0.50772355"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19072"
                           xFract="0.99284724"
                           y3="1.84723"
                           yFract="0.25505335"
                           z3="5.46132"
                           zFract="0.75406309"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80344"
                           xFract="0.24900711"
                           y3="0.05712"
                           yFract="0.00788675"
                           z3="5.37342"
                           zFract="0.74192643"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7890"
                           xFract="0.24701333"
                           y3="1.85951"
                           yFract="0.25674889"
                           z3="3.61054"
                           zFract="0.49851958"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19411"
                           xFract="0.99331531"
                           y3="3.58158"
                           yFract="0.49452097"
                           z3="0.05589"
                           zFract="0.00771692"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05426"
                           xFract="0.00749186"
                           y3="5.48008"
                           yFract="0.75665334"
                           z3="1.85091"
                           zFract="0.25556146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73732"
                           xFract="0.2398777"
                           y3="3.60486"
                           yFract="0.49773532"
                           z3="1.77427"
                           zFract="0.24497951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83332"
                           xFract="0.25313275"
                           y3="5.39441"
                           yFract="0.74482459"
                           z3="7.23494"
                           zFract="0.99895285"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00693"
                           xFract="0.00095685"
                           y3="3.65751"
                           yFract="0.50500489"
                           z3="3.69786"
                           zFract="0.51057615"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01886"
                           xFract="0.00260406"
                           y3="5.40059"
                           yFract="0.74567789"
                           z3="5.41011"
                           zFract="0.74699235"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87382"
                           xFract="0.25872472"
                           y3="3.66548"
                           yFract="0.50610533"
                           z3="5.40437"
                           zFract="0.74619981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8115"
                           xFract="0.25011999"
                           y3="5.41967"
                           yFract="0.74831233"
                           z3="3.63483"
                           zFract="0.50187338"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68343"
                           xFract="0.50858375"
                           y3="0.03409"
                           yFract="0.00470692"
                           z3="7.21896"
                           zFract="0.99674644"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74199"
                           xFract="0.51666933"
                           y3="1.77461"
                           yFract="0.24502646"
                           z3="1.82476"
                           zFract="0.25195084"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38381"
                           xFract="0.74336102"
                           y3="7.22046"
                           yFract="0.99695355"
                           z3="1.81609"
                           zFract="0.25075374"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31237"
                           xFract="0.73349705"
                           y3="1.7518"
                           yFract="0.241877"
                           z3="7.15095"
                           zFract="0.98735607"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67255"
                           xFract="0.50708151"
                           y3="0.03599"
                           yFract="0.00496926"
                           z3="3.58053"
                           zFract="0.49437599"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55525"
                           xFract="0.4908855"
                           y3="1.82103"
                           yFract="0.25143583"
                           z3="5.3585"
                           zFract="0.73986638"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46096"
                           xFract="0.75401338"
                           y3="0.0331"
                           yFract="0.00457023"
                           z3="5.48316"
                           zFract="0.75707861"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46531"
                           xFract="0.754614"
                           y3="1.82374"
                           yFract="0.25181"
                           z3="3.66451"
                           zFract="0.5059714"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64856"
                           xFract="0.50376913"
                           y3="3.6109"
                           yFract="0.49856928"
                           z3="7.23804"
                           zFract="0.99938088"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61483"
                           xFract="0.49911191"
                           y3="5.41266"
                           yFract="0.74734443"
                           z3="1.80201"
                           zFract="0.24880967"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51143"
                           xFract="0.76098194"
                           y3="3.63267"
                           yFract="0.50157514"
                           z3="1.8293"
                           zFract="0.25257769"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48385"
                           xFract="0.75717388"
                           y3="5.37782"
                           yFract="0.74253396"
                           z3="7.23218"
                           zFract="0.99857177"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57681"
                           xFract="0.49386236"
                           y3="3.56929"
                           yFract="0.49282405"
                           z3="3.54962"
                           zFract="0.49010814"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5947"
                           xFract="0.49633249"
                           y3="5.38903"
                           yFract="0.74408176"
                           z3="5.37728"
                           zFract="0.7424594"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40025"
                           xFract="0.74563094"
                           y3="3.64738"
                           yFract="0.5036062"
                           z3="5.40384"
                           zFract="0.74612663"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42559"
                           xFract="0.74912972"
                           y3="5.42124"
                           yFract="0.7485291"
                           z3="3.60962"
                           zFract="0.49839255"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s4;s3s7;s2;s1;s8s10;;s8s10s11;s12s13;s4s8s12s13s14;s10s11s13s14s15;s4s7;s3s8;s5;s6s17;s3s7s8s18;s4s7s8s15s17s20s21;s6s17s20s21s22;s2s6s18s21s22s23;s4s12s15s20s22;s11s16s19;s2s9s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s12s15s16s25s28s29;s6s20s22s24s25s28s29s30;s5s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.603">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24129"
                           xFract="0.99982962"
                           y3="7.24083"
                           yFract="0.9997661"
                           z3="0.05952"
                           zFract="0.00821813"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19145"
                           xFract="0.99294804"
                           y3="1.73421"
                           yFract="0.23944829"
                           z3="1.88885"
                           zFract="0.26079996"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79006"
                           xFract="0.24715969"
                           y3="0.04101"
                           yFract="0.00566239"
                           z3="1.87133"
                           zFract="0.25838092"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82078"
                           xFract="0.25140131"
                           y3="1.89367"
                           yFract="0.26146548"
                           z3="7.21864"
                           zFract="0.99670225"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21344"
                           xFract="0.99598427"
                           y3="7.23238"
                           yFract="0.99859938"
                           z3="3.67157"
                           zFract="0.5069462"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19609"
                           xFract="0.9935887"
                           y3="1.84127"
                           yFract="0.25423043"
                           z3="5.46674"
                           zFract="0.75481144"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80472"
                           xFract="0.24918385"
                           y3="0.06262"
                           yFract="0.00864616"
                           z3="5.37071"
                           zFract="0.74155225"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79474"
                           xFract="0.24780588"
                           y3="1.85606"
                           yFract="0.25627254"
                           z3="3.61048"
                           zFract="0.49851129"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19531"
                           xFract="0.993481"
                           y3="3.58389"
                           yFract="0.49483992"
                           z3="0.0542"
                           zFract="0.00748358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0468"
                           xFract="0.00646184"
                           y3="5.47647"
                           yFract="0.7561549"
                           z3="1.85063"
                           zFract="0.2555228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74251"
                           xFract="0.2405943"
                           y3="3.60415"
                           yFract="0.49763729"
                           z3="1.76352"
                           zFract="0.24349522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83495"
                           xFract="0.25335781"
                           y3="5.38967"
                           yFract="0.74417013"
                           z3="7.24124"
                           zFract="0.99982271"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0068"
                           xFract="0.0009389"
                           y3="3.65586"
                           yFract="0.50477706"
                           z3="3.70337"
                           zFract="0.51133693"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01421"
                           xFract="0.00196202"
                           y3="5.40668"
                           yFract="0.74651876"
                           z3="5.41568"
                           zFract="0.74776142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87581"
                           xFract="0.25899949"
                           y3="3.67217"
                           yFract="0.50702904"
                           z3="5.41702"
                           zFract="0.74794643"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81241"
                           xFract="0.25024563"
                           y3="5.41983"
                           yFract="0.74833442"
                           z3="3.63231"
                           zFract="0.50152544"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6754"
                           xFract="0.50747502"
                           y3="0.02658"
                           yFract="0.00366999"
                           z3="7.2164"
                           zFract="0.99639297"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74396"
                           xFract="0.51694133"
                           y3="1.7733"
                           yFract="0.24484558"
                           z3="1.82009"
                           zFract="0.25130604"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3995"
                           xFract="0.74552739"
                           y3="7.2187"
                           yFract="0.99671054"
                           z3="1.80826"
                           zFract="0.24967263"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.30629"
                           xFract="0.73265757"
                           y3="1.75229"
                           yFract="0.24194466"
                           z3="7.14904"
                           zFract="0.98709235"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66489"
                           xFract="0.50602387"
                           y3="0.04138"
                           yFract="0.00571348"
                           z3="3.58139"
                           zFract="0.49449474"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54909"
                           xFract="0.49003497"
                           y3="1.82495"
                           yFract="0.25197707"
                           z3="5.35715"
                           zFract="0.73967998"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46368"
                           xFract="0.75438894"
                           y3="0.03109"
                           yFract="0.0042927"
                           z3="5.49375"
                           zFract="0.75854081"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47001"
                           xFract="0.75526294"
                           y3="1.82163"
                           yFract="0.25151867"
                           z3="3.66396"
                           zFract="0.50589546"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64428"
                           xFract="0.50317817"
                           y3="3.60262"
                           yFract="0.49742604"
                           z3="7.23588"
                           zFract="0.99908264"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61747"
                           xFract="0.49947643"
                           y3="5.41932"
                           yFract="0.748264"
                           z3="1.80895"
                           zFract="0.2497679"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51034"
                           xFract="0.76083144"
                           y3="3.63327"
                           yFract="0.50165799"
                           z3="1.83261"
                           zFract="0.25303472"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49558"
                           xFract="0.75879348"
                           y3="5.37748"
                           yFract="0.74248701"
                           z3="7.22998"
                           zFract="0.99826801"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57577"
                           xFract="0.49371876"
                           y3="3.56593"
                           yFract="0.49236012"
                           z3="3.54715"
                           zFract="0.4897671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59715"
                           xFract="0.49667077"
                           y3="5.37897"
                           yFract="0.74269274"
                           z3="5.37556"
                           zFract="0.74222191"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4024"
                           xFract="0.7459278"
                           y3="3.63967"
                           yFract="0.50254166"
                           z3="5.40363"
                           zFract="0.74609763"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42574"
                           xFract="0.74915043"
                           y3="5.4199"
                           yFract="0.74834409"
                           z3="3.60582"
                           zFract="0.49786787"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s4;s3s7;s2;;s8s10;;s8s10s11;s12s13;s4s8s12s13s14;s10s11s13s14s15;s4s7;s3s8;s1s5;s6s17;s3s7s8s18;s4s7s8s15s17s20s21;s6s17s20s21s22;s2s6s18s21s22s23;s4s12s15s20s22;s11s16s19;s2s9s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s12s15s16s25s28s29;s6s20s22s24s25s28s29s30;s5s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.604">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23646"
                           xFract="0.99916272"
                           y3="0.00463"
                           yFract="0.00063928"
                           z3="0.05909"
                           zFract="0.00815876"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18307"
                           xFract="0.99179098"
                           y3="1.7353"
                           yFract="0.23959879"
                           z3="1.8894"
                           zFract="0.2608759"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78847"
                           xFract="0.24694016"
                           y3="0.0447"
                           yFract="0.00617188"
                           z3="1.87531"
                           zFract="0.25893045"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80806"
                           xFract="0.24964501"
                           y3="1.89757"
                           yFract="0.26200396"
                           z3="7.21112"
                           zFract="0.99566394"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2205"
                           xFract="0.99695907"
                           y3="0.00336"
                           yFract="0.00046393"
                           z3="3.66573"
                           zFract="0.50613985"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20213"
                           xFract="0.99442266"
                           y3="1.83514"
                           yFract="0.25338404"
                           z3="5.47234"
                           zFract="0.75558466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80602"
                           xFract="0.24936334"
                           y3="0.06773"
                           yFract="0.00935171"
                           z3="5.36851"
                           zFract="0.74124849"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80035"
                           xFract="0.24858047"
                           y3="1.85232"
                           yFract="0.25575614"
                           z3="3.61027"
                           zFract="0.4984823"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19674"
                           xFract="0.99367845"
                           y3="3.58622"
                           yFract="0.49516163"
                           z3="0.05195"
                           zFract="0.00717291"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0389"
                           xFract="0.00537106"
                           y3="5.47253"
                           yFract="0.75561089"
                           z3="1.85015"
                           zFract="0.25545652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7482"
                           xFract="0.24137994"
                           y3="3.60338"
                           yFract="0.49753097"
                           z3="1.75297"
                           zFract="0.24203855"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83648"
                           xFract="0.25356906"
                           y3="5.38543"
                           yFract="0.7435847"
                           z3="0.00514"
                           zFract="0.0007097"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00671"
                           xFract="0.00092647"
                           y3="3.65387"
                           yFract="0.5045023"
                           z3="3.70837"
                           zFract="0.5120273"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00945"
                           xFract="0.00130479"
                           y3="5.41327"
                           yFract="0.74742866"
                           z3="5.42188"
                           zFract="0.74861747"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87713"
                           xFract="0.25918174"
                           y3="3.67854"
                           yFract="0.50790857"
                           z3="5.4302"
                           zFract="0.74976624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81352"
                           xFract="0.25039889"
                           y3="5.42027"
                           yFract="0.74839517"
                           z3="3.62946"
                           zFract="0.50113193"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66606"
                           xFract="0.50618541"
                           y3="0.01809"
                           yFract="0.00249775"
                           z3="7.21379"
                           zFract="0.9960326"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74506"
                           xFract="0.51709321"
                           y3="1.77247"
                           yFract="0.24473098"
                           z3="1.81511"
                           zFract="0.25061843"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4160"
                           xFract="0.7478056"
                           y3="7.21664"
                           yFract="0.99642611"
                           z3="1.80017"
                           zFract="0.24855561"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.30122"
                           xFract="0.73195753"
                           y3="1.75376"
                           yFract="0.24214763"
                           z3="7.14779"
                           zFract="0.98691975"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65679"
                           xFract="0.50490547"
                           y3="0.04645"
                           yFract="0.00641351"
                           z3="3.58278"
                           zFract="0.49468666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54328"
                           xFract="0.48923276"
                           y3="1.82888"
                           yFract="0.2525197"
                           z3="5.35607"
                           zFract="0.73953086"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46621"
                           xFract="0.75473827"
                           y3="0.02824"
                           yFract="0.00389919"
                           z3="5.50385"
                           zFract="0.75993535"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47456"
                           xFract="0.75589118"
                           y3="1.81948"
                           yFract="0.25122181"
                           z3="3.66334"
                           zFract="0.50580985"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63998"
                           xFract="0.50258446"
                           y3="3.59437"
                           yFract="0.49628693"
                           z3="7.23396"
                           zFract="0.99881754"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62009"
                           xFract="0.49983818"
                           y3="5.42616"
                           yFract="0.74920843"
                           z3="1.8159"
                           zFract="0.25072751"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50877"
                           xFract="0.76061467"
                           y3="3.63373"
                           yFract="0.5017215"
                           z3="1.83603"
                           zFract="0.25350693"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50709"
                           xFract="0.76038271"
                           y3="5.37754"
                           yFract="0.7424953"
                           z3="7.22785"
                           zFract="0.99797391"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57515"
                           xFract="0.49363316"
                           y3="3.56294"
                           yFract="0.49194728"
                           z3="3.54461"
                           zFract="0.4894164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60013"
                           xFract="0.49708223"
                           y3="5.36949"
                           yFract="0.7413838"
                           z3="5.37411"
                           zFract="0.7420217"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40454"
                           xFract="0.74622328"
                           y3="3.63164"
                           yFract="0.50143293"
                           z3="5.40356"
                           zFract="0.74608797"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42577"
                           xFract="0.74915458"
                           y3="5.41867"
                           yFract="0.74817426"
                           z3="3.60212"
                           zFract="0.497357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s2;s5;s4;s3s7;s2;;s8s10;s10s11;s8s10s11;s13;s4s8s13s14;s10s11s13s14s15;s4s7;s3s8;;s6s17;s3s7s8s18;s4s7s8s15s17s20s21;s5s6s17s20s21s22;s2s5s6s18s21s22s23;s4s15s20s22;s11s12s16s19;s2s9s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s15s16s25s28s29;s6s20s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.605">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23194"
                           xFract="0.99853863"
                           y3="0.01117"
                           yFract="0.00154228"
                           z3="0.0582"
                           zFract="0.00803587"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17472"
                           xFract="0.99063807"
                           y3="1.73707"
                           yFract="0.23984318"
                           z3="1.88931"
                           zFract="0.26086348"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78729"
                           xFract="0.24677723"
                           y3="0.04834"
                           yFract="0.00667447"
                           z3="1.87881"
                           zFract="0.25941371"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79502"
                           xFract="0.24784454"
                           y3="1.90069"
                           yFract="0.26243475"
                           z3="7.20372"
                           zFract="0.9946422"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22772"
                           xFract="0.99795596"
                           y3="0.01705"
                           yFract="0.00235415"
                           z3="3.65976"
                           zFract="0.50531555"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20882"
                           xFract="0.99534637"
                           y3="1.82888"
                           yFract="0.2525197"
                           z3="5.47807"
                           zFract="0.75637582"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80733"
                           xFract="0.24954422"
                           y3="0.07237"
                           yFract="0.00999237"
                           z3="5.36688"
                           zFract="0.74102343"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80579"
                           xFract="0.24933159"
                           y3="1.8484"
                           yFract="0.25521489"
                           z3="3.6099"
                           zFract="0.49843121"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19836"
                           xFract="0.99390213"
                           y3="3.58855"
                           yFract="0.49548334"
                           z3="0.04915"
                           zFract="0.00678631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03067"
                           xFract="0.00423471"
                           y3="5.46826"
                           yFract="0.75502132"
                           z3="1.8495"
                           zFract="0.25536678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75436"
                           xFract="0.24223047"
                           y3="3.60253"
                           yFract="0.49741361"
                           z3="1.74271"
                           zFract="0.24062192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83791"
                           xFract="0.2537665"
                           y3="5.38178"
                           yFract="0.74308073"
                           z3="0.01167"
                           zFract="0.00161132"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00675"
                           xFract="0.000932"
                           y3="3.65155"
                           yFract="0.50418197"
                           z3="3.71285"
                           zFract="0.51264587"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00464"
                           xFract="0.00064066"
                           y3="5.42036"
                           yFract="0.7484076"
                           z3="5.42861"
                           zFract="0.7495467"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8777"
                           xFract="0.25926045"
                           y3="3.68457"
                           yFract="0.50874115"
                           z3="5.44376"
                           zFract="0.75163852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81478"
                           xFract="0.25057287"
                           y3="5.42095"
                           yFract="0.74848906"
                           z3="3.62631"
                           zFract="0.50069699"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65544"
                           xFract="0.50471907"
                           y3="0.00865"
                           yFract="0.00119434"
                           z3="7.21117"
                           zFract="0.99567085"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74529"
                           xFract="0.51712497"
                           y3="1.77208"
                           yFract="0.24467713"
                           z3="1.80986"
                           zFract="0.24989355"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43315"
                           xFract="0.75017356"
                           y3="7.21429"
                           yFract="0.99610164"
                           z3="1.79188"
                           zFract="0.24741099"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29717"
                           xFract="0.73139834"
                           y3="1.75618"
                           yFract="0.24248176"
                           z3="7.14721"
                           zFract="0.98683967"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64837"
                           xFract="0.50374289"
                           y3="0.05116"
                           yFract="0.00706384"
                           z3="3.58468"
                           zFract="0.494949"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5379"
                           xFract="0.48848992"
                           y3="1.83281"
                           yFract="0.25306233"
                           z3="5.35529"
                           zFract="0.73942316"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46851"
                           xFract="0.75505583"
                           y3="0.02453"
                           yFract="0.00338694"
                           z3="5.51335"
                           zFract="0.76124705"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47891"
                           xFract="0.7564918"
                           y3="1.81726"
                           yFract="0.25091529"
                           z3="3.6627"
                           zFract="0.50572149"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63571"
                           xFract="0.50199488"
                           y3="3.58624"
                           yFract="0.49516439"
                           z3="7.23232"
                           zFract="0.9985911"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62271"
                           xFract="0.50019993"
                           y3="5.43314"
                           yFract="0.75017218"
                           z3="1.82282"
                           zFract="0.25168298"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50668"
                           xFract="0.7603261"
                           y3="3.63403"
                           yFract="0.50176292"
                           z3="1.83952"
                           zFract="0.2539888"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51826"
                           xFract="0.76192499"
                           y3="5.37797"
                           yFract="0.74255467"
                           z3="7.2258"
                           zFract="0.99769086"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57497"
                           xFract="0.49360831"
                           y3="3.56035"
                           yFract="0.49158967"
                           z3="3.5420"
                           zFract="0.48905603"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60367"
                           xFract="0.49757101"
                           y3="5.36068"
                           yFract="0.74016738"
                           z3="5.37293"
                           zFract="0.74185878"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4067"
                           xFract="0.74652152"
                           y3="3.62332"
                           yFract="0.50028416"
                           z3="5.40361"
                           zFract="0.74609487"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42569"
                           xFract="0.74914353"
                           y3="5.4176"
                           yFract="0.74802652"
                           z3="3.59857"
                           zFract="0.49686684"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s2;s5;s4;s3s7;s2;;s8s10;s10s11;s8s10s11;s13;s4s8s13s14;s10s11s13s14s15;s4s7;s3s8;;s6s17;s3s7s8s18;s4s7s8s15s17s20s21;s5s6s17s20s21s22;s2s5s6s18s21s22s23;s4s15s20s22;s11s12s16s19;s2s9s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s15s16s25s28s29;s6s20s22s24s25s28s29s30;s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.606">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22783"
                           xFract="0.99797115"
                           y3="0.01792"
                           yFract="0.00247428"
                           z3="0.05688"
                           zFract="0.00785362"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16652"
                           xFract="0.98950587"
                           y3="1.73959"
                           yFract="0.24019113"
                           z3="1.88854"
                           zFract="0.26075716"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7865"
                           xFract="0.24666815"
                           y3="0.05191"
                           yFract="0.00716739"
                           z3="1.88174"
                           zFract="0.25981826"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78173"
                           xFract="0.24600954"
                           y3="1.90295"
                           yFract="0.2627468"
                           z3="7.19654"
                           zFract="0.99365083"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23506"
                           xFract="0.99896942"
                           y3="0.0308"
                           yFract="0.00425266"
                           z3="3.65374"
                           zFract="0.50448435"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21607"
                           xFract="0.99634741"
                           y3="1.82253"
                           yFract="0.25164294"
                           z3="5.48386"
                           zFract="0.75717526"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80864"
                           xFract="0.2497251"
                           y3="0.07643"
                           yFract="0.01055295"
                           z3="5.36584"
                           zFract="0.74087984"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81098"
                           xFract="0.25004819"
                           y3="1.84441"
                           yFract="0.25466398"
                           z3="3.60931"
                           zFract="0.49834975"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20013"
                           xFract="0.99414652"
                           y3="3.59088"
                           yFract="0.49580505"
                           z3="0.04583"
                           zFract="0.0063279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0222"
                           xFract="0.00306523"
                           y3="5.46366"
                           yFract="0.75438618"
                           z3="1.84872"
                           zFract="0.25525908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76096"
                           xFract="0.24314176"
                           y3="3.60157"
                           yFract="0.49728106"
                           z3="1.73288"
                           zFract="0.23926465"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8392"
                           xFract="0.25394462"
                           y3="5.37882"
                           yFract="0.74267203"
                           z3="0.01831"
                           zFract="0.00252812"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00696"
                           xFract="0.00096099"
                           y3="3.64892"
                           yFract="0.50381883"
                           z3="3.71681"
                           zFract="0.51319264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24239"
                           xFract="0.9999815"
                           y3="5.42794"
                           yFract="0.7494542"
                           z3="5.43576"
                           zFract="0.75053393"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87744"
                           xFract="0.25922455"
                           y3="3.69024"
                           yFract="0.50952403"
                           z3="5.45756"
                           zFract="0.75354393"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81614"
                           xFract="0.25076065"
                           y3="5.42186"
                           yFract="0.74861471"
                           z3="3.62289"
                           zFract="0.50022478"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6436"
                           xFract="0.50308428"
                           y3="7.24084"
                           yFract="0.99976748"
                           z3="7.20853"
                           zFract="0.99530633"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74464"
                           xFract="0.51703522"
                           y3="1.77207"
                           yFract="0.24467575"
                           z3="1.80433"
                           zFract="0.24913"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45073"
                           xFract="0.75260089"
                           y3="7.21169"
                           yFract="0.99574264"
                           z3="1.78346"
                           zFract="0.24624841"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29415"
                           xFract="0.73098135"
                           y3="1.75952"
                           yFract="0.24294293"
                           z3="7.1473"
                           zFract="0.9868521"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63977"
                           xFract="0.50255546"
                           y3="0.05548"
                           yFract="0.00766031"
                           z3="3.58707"
                           zFract="0.49527899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53301"
                           xFract="0.48781475"
                           y3="1.8367"
                           yFract="0.25359944"
                           z3="5.35483"
                           zFract="0.73935965"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47052"
                           xFract="0.75533336"
                           y3="0.01999"
                           yFract="0.00276009"
                           z3="5.52215"
                           zFract="0.76246209"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48296"
                           xFract="0.75705099"
                           y3="1.81494"
                           yFract="0.25059496"
                           z3="3.66209"
                           zFract="0.50563726"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63156"
                           xFract="0.50142188"
                           y3="3.5783"
                           yFract="0.49406809"
                           z3="7.2310"
                           zFract="0.99840884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62535"
                           xFract="0.50056444"
                           y3="5.44026"
                           yFract="0.75115526"
                           z3="1.82964"
                           zFract="0.25262464"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50407"
                           xFract="0.75996572"
                           y3="3.63418"
                           yFract="0.50178363"
                           z3="1.84302"
                           zFract="0.25447206"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52894"
                           xFract="0.76339961"
                           y3="5.37874"
                           yFract="0.74266098"
                           z3="7.22386"
                           zFract="0.997423"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57521"
                           xFract="0.49364144"
                           y3="3.55817"
                           yFract="0.49128867"
                           z3="3.53935"
                           zFract="0.48869013"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60779"
                           xFract="0.49813987"
                           y3="5.35257"
                           yFract="0.7390476"
                           z3="5.37203"
                           zFract="0.74173451"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40886"
                           xFract="0.74681976"
                           y3="3.61474"
                           yFract="0.49909949"
                           z3="5.40379"
                           zFract="0.74611972"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42553"
                           xFract="0.74912144"
                           y3="5.41674"
                           yFract="0.74790777"
                           z3="3.59524"
                           zFract="0.49640705"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s2;s5;s4;s3s7;s2;;s8s10;s10s11;s8s10s11;;s4s8s13;s10s11s13s15;;s3s8;;s6;s3s7s8s18;s4s7s8s15s20s21;s5s6s20s21s22;s2s5s6s18s21s22s23;s4s15s20s22;s11s12s16s19;s2s9s18s24s26;s14s17s25;s8s11s15s16s18s22s24s26s27;s15s16s17s25s28s29;s6s14s20s22s24s25s28s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.607">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22424"
                           xFract="0.99747547"
                           y3="0.02482"
                           yFract="0.00342698"
                           z3="0.05513"
                           zFract="0.00761199"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15855"
                           xFract="0.98840542"
                           y3="1.74297"
                           yFract="0.24065781"
                           z3="1.88703"
                           zFract="0.26054867"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78608"
                           xFract="0.24661016"
                           y3="0.05538"
                           yFract="0.00764651"
                           z3="1.88403"
                           zFract="0.26013445"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76828"
                           xFract="0.24415245"
                           y3="1.90425"
                           yFract="0.26292629"
                           z3="7.18964"
                           zFract="0.99269813"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24248"
                           xFract="0.99999392"
                           y3="0.04447"
                           yFract="0.00614012"
                           z3="3.64773"
                           zFract="0.50365453"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22382"
                           xFract="0.99741747"
                           y3="1.81613"
                           yFract="0.25075927"
                           z3="5.48964"
                           zFract="0.75797333"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80995"
                           xFract="0.24990597"
                           y3="0.07981"
                           yFract="0.01101964"
                           z3="5.36544"
                           zFract="0.74082461"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81588"
                           xFract="0.25072475"
                           y3="1.84045"
                           yFract="0.25411721"
                           z3="3.6085"
                           zFract="0.49823791"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2020"
                           xFract="0.99440471"
                           y3="3.5932"
                           yFract="0.49612538"
                           z3="0.04199"
                           zFract="0.0057977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0136"
                           xFract="0.0018778"
                           y3="5.45872"
                           yFract="0.7537041"
                           z3="1.84782"
                           zFract="0.25513481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76797"
                           xFract="0.24410965"
                           y3="3.60048"
                           yFract="0.49713056"
                           z3="1.72358"
                           zFract="0.23798057"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84033"
                           xFract="0.25410064"
                           y3="5.37663"
                           yFract="0.74236965"
                           z3="0.02504"
                           zFract="0.00345736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00741"
                           xFract="0.00102312"
                           y3="3.64598"
                           yFract="0.5034129"
                           z3="3.72026"
                           zFract="0.51366899"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23771"
                           xFract="0.99933531"
                           y3="5.43599"
                           yFract="0.75056569"
                           z3="5.44322"
                           zFract="0.75156396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87627"
                           xFract="0.259063"
                           y3="3.69554"
                           yFract="0.51025582"
                           z3="5.47145"
                           zFract="0.75546177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81756"
                           xFract="0.25095671"
                           y3="5.42295"
                           yFract="0.74876521"
                           z3="3.61925"
                           zFract="0.4997222"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63063"
                           xFract="0.50129347"
                           y3="7.2297"
                           yFract="0.99822935"
                           z3="7.20592"
                           zFract="0.99494596"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74314"
                           xFract="0.51682811"
                           y3="1.77236"
                           yFract="0.24471579"
                           z3="1.79856"
                           zFract="0.24833332"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46853"
                           xFract="0.7550586"
                           y3="7.20885"
                           yFract="0.99535052"
                           z3="1.77497"
                           zFract="0.24507616"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29214"
                           xFract="0.73070383"
                           y3="1.76373"
                           yFract="0.24352422"
                           z3="7.14806"
                           zFract="0.98695703"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6311"
                           xFract="0.50135837"
                           y3="0.05937"
                           yFract="0.00819742"
                           z3="3.58991"
                           zFract="0.49567112"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52869"
                           xFract="0.48721827"
                           y3="1.84052"
                           yFract="0.25412688"
                           z3="5.35474"
                           zFract="0.73934722"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47219"
                           xFract="0.75556394"
                           y3="0.01465"
                           yFract="0.00202278"
                           z3="5.53014"
                           zFract="0.7635653"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48664"
                           xFract="0.75755911"
                           y3="1.81251"
                           yFract="0.25025944"
                           z3="3.66154"
                           zFract="0.50556132"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62759"
                           xFract="0.50087373"
                           y3="3.57064"
                           yFract="0.49301045"
                           z3="7.23004"
                           zFract="0.99827629"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62802"
                           xFract="0.5009331"
                           y3="5.44748"
                           yFract="0.75215215"
                           z3="1.83633"
                           zFract="0.25354835"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50093"
                           xFract="0.75953217"
                           y3="3.63416"
                           yFract="0.50178087"
                           z3="1.84651"
                           zFract="0.25495394"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5390"
                           xFract="0.76478863"
                           y3="5.3798"
                           yFract="0.74280734"
                           z3="7.22207"
                           zFract="0.99717585"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57585"
                           xFract="0.49372981"
                           y3="3.55643"
                           yFract="0.49104842"
                           z3="3.53666"
                           zFract="0.48831871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61252"
                           xFract="0.49879296"
                           y3="5.34524"
                           yFract="0.73803552"
                           z3="5.37141"
                           zFract="0.74164891"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41102"
                           xFract="0.74711799"
                           y3="3.60595"
                           yFract="0.49788582"
                           z3="5.4041"
                           zFract="0.74616253"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42531"
                           xFract="0.74909106"
                           y3="5.41615"
                           yFract="0.74782631"
                           z3="3.5922"
                           zFract="0.49598731"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s2;s5;s4;s3s7;s2;;s8s10;s10s11;s8s10s11;;s4s8s13;s10s11s13s15;;s3s8;;s6;s3s7s8s18;s4s7s8s15s20s21;s5s6s20s21s22;s2s5s6s18s21s22s23;s4s15s20s22;s11s12s16s19;s2s9s18s24s26;s14s17s25;s8s11s15s16s18s22s24s26s27;s15s16s17s25s28s29;s6s14s20s22s24s25s28s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.608">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2213"
                           xFract="0.99706953"
                           y3="0.03184"
                           yFract="0.00439626"
                           z3="0.05296"
                           zFract="0.00731237"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15092"
                           xFract="0.98735192"
                           y3="1.74729"
                           yFract="0.24125429"
                           z3="1.88473"
                           zFract="0.2602311"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78602"
                           xFract="0.24660188"
                           y3="0.05872"
                           yFract="0.00810767"
                           z3="1.88559"
                           zFract="0.26034984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75476"
                           xFract="0.2422857"
                           y3="1.90453"
                           yFract="0.26296496"
                           z3="7.18313"
                           zFract="0.99179927"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00741"
                           xFract="0.00102312"
                           y3="0.05794"
                           yFract="0.00799997"
                           z3="3.64181"
                           zFract="0.50283713"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23197"
                           xFract="0.99854277"
                           y3="1.80974"
                           yFract="0.24987698"
                           z3="5.49532"
                           zFract="0.75875758"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81124"
                           xFract="0.25008409"
                           y3="0.08241"
                           yFract="0.01137863"
                           z3="5.36569"
                           zFract="0.74085913"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82043"
                           xFract="0.25135298"
                           y3="1.83665"
                           yFract="0.25359253"
                           z3="3.60742"
                           zFract="0.49808879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20393"
                           xFract="0.99467119"
                           y3="3.59548"
                           yFract="0.49644019"
                           z3="0.03766"
                           zFract="0.00519984"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00501"
                           xFract="0.00069175"
                           y3="5.45346"
                           yFract="0.75297783"
                           z3="1.84685"
                           zFract="0.25500088"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77534"
                           xFract="0.24512725"
                           y3="3.59925"
                           yFract="0.49696073"
                           z3="1.71492"
                           zFract="0.23678486"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8413"
                           xFract="0.25423457"
                           y3="5.37529"
                           yFract="0.74218463"
                           z3="0.03187"
                           zFract="0.0044004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00815"
                           xFract="0.0011253"
                           y3="3.64277"
                           yFract="0.50296968"
                           z3="3.72321"
                           zFract="0.51407631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23321"
                           xFract="0.99871398"
                           y3="5.44447"
                           yFract="0.75173655"
                           z3="5.45087"
                           zFract="0.75262022"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87414"
                           xFract="0.2587689"
                           y3="3.70049"
                           yFract="0.51093928"
                           z3="5.48527"
                           zFract="0.75736994"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81898"
                           xFract="0.25115277"
                           y3="5.42419"
                           yFract="0.74893642"
                           z3="3.61542"
                           zFract="0.49919338"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61662"
                           xFract="0.49935906"
                           y3="7.21783"
                           yFract="0.99659042"
                           z3="7.20335"
                           zFract="0.99459111"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74079"
                           xFract="0.51650364"
                           y3="1.7729"
                           yFract="0.24479035"
                           z3="1.79257"
                           zFract="0.24750626"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48633"
                           xFract="0.7575163"
                           y3="7.20582"
                           yFract="0.99493215"
                           z3="1.76649"
                           zFract="0.2439053"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29113"
                           xFract="0.73056437"
                           y3="1.76873"
                           yFract="0.24421459"
                           z3="7.14949"
                           zFract="0.98715448"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62249"
                           xFract="0.50016955"
                           y3="0.06282"
                           yFract="0.00867377"
                           z3="3.5932"
                           zFract="0.49612538"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52499"
                           xFract="0.4867074"
                           y3="1.84426"
                           yFract="0.25464327"
                           z3="5.35504"
                           zFract="0.73938864"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47345"
                           xFract="0.75573792"
                           y3="0.00857"
                           yFract="0.00118329"
                           z3="5.53722"
                           zFract="0.76454286"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48988"
                           xFract="0.75800646"
                           y3="1.80994"
                           yFract="0.24990459"
                           z3="3.66108"
                           zFract="0.50549781"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62387"
                           xFract="0.5003601"
                           y3="3.56332"
                           yFract="0.49199975"
                           z3="7.22947"
                           zFract="0.99819759"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63071"
                           xFract="0.50130452"
                           y3="5.45481"
                           yFract="0.75316423"
                           z3="1.84281"
                           zFract="0.25444306"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49725"
                           xFract="0.75902406"
                           y3="3.63396"
                           yFract="0.50175326"
                           z3="1.84992"
                           zFract="0.25542477"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54828"
                           xFract="0.76606995"
                           y3="5.38111"
                           yFract="0.74298822"
                           z3="7.22046"
                           zFract="0.99695355"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57689"
                           xFract="0.49387341"
                           y3="3.55513"
                           yFract="0.49086893"
                           z3="3.53396"
                           zFract="0.48794591"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61785"
                           xFract="0.49952889"
                           y3="5.33872"
                           yFract="0.73713529"
                           z3="5.37106"
                           zFract="0.74160058"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4132"
                           xFract="0.74741899"
                           y3="3.59699"
                           yFract="0.49664868"
                           z3="5.40453"
                           zFract="0.7462219"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42505"
                           xFract="0.74905516"
                           y3="5.41587"
                           yFract="0.74778765"
                           z3="3.58953"
                           zFract="0.49561865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s4s5;s3s5s7;s2;;s8s10;s10s11;s8s10s11;;s4s8s13;s10s11s13s15;;s3s8s11;;s6;s3s7s8s18;s4s7s8s15s20s21;s6s20s21s22;s2s6s18s21s22s23;s4s15s20s22;s11s12s16s19;s2s9s18s24s26;s14s17s25;s8s11s15s16s18s22s24s26s27;s15s16s17s25s28s29;s6s14s20s22s24s25s28s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.609">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2191"
                           xFract="0.99676577"
                           y3="0.03894"
                           yFract="0.00537658"
                           z3="0.05038"
                           zFract="0.00695614"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14374"
                           xFract="0.98636056"
                           y3="1.75263"
                           yFract="0.2419916"
                           z3="1.8816"
                           zFract="0.25979893"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78627"
                           xFract="0.24663639"
                           y3="0.0619"
                           yFract="0.00854674"
                           z3="1.88634"
                           zFract="0.2604534"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74131"
                           xFract="0.24042861"
                           y3="1.90371"
                           yFract="0.26285174"
                           z3="7.1771"
                           zFract="0.99096669"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01485"
                           xFract="0.00205039"
                           y3="0.07107"
                           yFract="0.00981288"
                           z3="3.63603"
                           zFract="0.50203907"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2404"
                           xFract="0.99970673"
                           y3="1.80339"
                           yFract="0.24900021"
                           z3="5.50078"
                           zFract="0.75951146"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81251"
                           xFract="0.25025944"
                           y3="0.08415"
                           yFract="0.01161888"
                           z3="5.36661"
                           zFract="0.74098615"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82458"
                           xFract="0.25192599"
                           y3="1.83311"
                           yFract="0.25310375"
                           z3="3.60605"
                           zFract="0.49789963"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20588"
                           xFract="0.99494044"
                           y3="3.59775"
                           yFract="0.49675362"
                           z3="0.0329"
                           zFract="0.00454262"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23905"
                           xFract="0.99952033"
                           y3="5.44786"
                           yFract="0.75220462"
                           z3="1.84582"
                           zFract="0.25485867"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78304"
                           xFract="0.24619042"
                           y3="3.59786"
                           yFract="0.49676881"
                           z3="1.70702"
                           zFract="0.23569408"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84207"
                           xFract="0.25434089"
                           y3="5.37489"
                           yFract="0.7421294"
                           z3="0.03879"
                           zFract="0.00535587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00922"
                           xFract="0.00127304"
                           y3="3.63932"
                           yFract="0.50249333"
                           z3="3.72566"
                           zFract="0.51441459"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22899"
                           xFract="0.99813131"
                           y3="5.45336"
                           yFract="0.75296402"
                           z3="5.45859"
                           zFract="0.75368615"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87099"
                           xFract="0.25833397"
                           y3="3.70508"
                           yFract="0.51157304"
                           z3="5.49889"
                           zFract="0.7592505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82037"
                           xFract="0.2513447"
                           y3="5.42555"
                           yFract="0.7491242"
                           z3="3.61145"
                           zFract="0.49864522"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60167"
                           xFract="0.49729487"
                           y3="7.20533"
                           yFract="0.9948645"
                           z3="7.20083"
                           zFract="0.99424317"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73761"
                           xFract="0.51606457"
                           y3="1.7736"
                           yFract="0.244887"
                           z3="1.78639"
                           zFract="0.24665296"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5039"
                           xFract="0.75994225"
                           y3="7.20264"
                           yFract="0.99449308"
                           z3="1.7581"
                           zFract="0.24274687"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29113"
                           xFract="0.73056437"
                           y3="1.77444"
                           yFract="0.24500299"
                           z3="7.15158"
                           zFract="0.98744305"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61408"
                           xFract="0.49900836"
                           y3="0.0658"
                           yFract="0.00908523"
                           z3="3.59692"
                           zFract="0.49663902"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52198"
                           xFract="0.4862918"
                           y3="1.84789"
                           yFract="0.25514448"
                           z3="5.35576"
                           zFract="0.73948806"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47423"
                           xFract="0.75584561"
                           y3="0.0018"
                           yFract="0.00024853"
                           z3="5.54332"
                           zFract="0.76538511"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49261"
                           xFract="0.7583834"
                           y3="1.80721"
                           yFract="0.24952765"
                           z3="3.66076"
                           zFract="0.50545362"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62045"
                           xFract="0.49988788"
                           y3="3.55643"
                           yFract="0.49104842"
                           z3="7.22932"
                           zFract="0.99817688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63344"
                           xFract="0.50168146"
                           y3="5.46223"
                           yFract="0.75418873"
                           z3="1.84905"
                           zFract="0.25530464"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49302"
                           xFract="0.75844001"
                           y3="3.63359"
                           yFract="0.50170217"
                           z3="1.85321"
                           zFract="0.25587903"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55665"
                           xFract="0.76722562"
                           y3="5.38263"
                           yFract="0.74319809"
                           z3="7.21907"
                           zFract="0.99676163"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57832"
                           xFract="0.49407085"
                           y3="3.55429"
                           yFract="0.49075295"
                           z3="3.53128"
                           zFract="0.48757588"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6238"
                           xFract="0.50035043"
                           y3="5.33306"
                           yFract="0.73635379"
                           z3="5.37098"
                           zFract="0.74158953"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4154"
                           xFract="0.74772276"
                           y3="3.5879"
                           yFract="0.49539359"
                           z3="5.40508"
                           zFract="0.74629784"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42478"
                           xFract="0.74901788"
                           y3="5.41593"
                           yFract="0.74779593"
                           z3="3.58728"
                           zFract="0.49530799"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s4s5;s3s5s7;s2;s9;s8;s11;s8s11;;s4s8s13;s11s13s15;;s3s8s11;s10;s6;s3s7s8s18;s4s7s8s15s20s21;s6s20;s2s6s18s21s22s23;s4s15s20s22;s11s12s16s19;s2s9s10s18s24s26;s14s17s25;s8s11s15s16s18s22s24s26s27;s15s16s17s25s28s29;s6s14s20s22s24s25s28s29s30;s10s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.610">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21774"
                           xFract="0.99657799"
                           y3="0.04605"
                           yFract="0.00635828"
                           z3="0.0474"
                           zFract="0.00654468"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13708"
                           xFract="0.98544099"
                           y3="1.75907"
                           yFract="0.2428808"
                           z3="1.8776"
                           zFract="0.25924664"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78682"
                           xFract="0.24671233"
                           y3="0.0649"
                           yFract="0.00896096"
                           z3="1.88621"
                           zFract="0.26043545"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72805"
                           xFract="0.23859776"
                           y3="1.90174"
                           yFract="0.26257973"
                           z3="7.17167"
                           zFract="0.99021695"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02223"
                           xFract="0.00306937"
                           y3="0.08373"
                           yFract="0.01156089"
                           z3="3.63046"
                           zFract="0.50127"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00647"
                           xFract="0.00089333"
                           y3="1.79714"
                           yFract="0.24813725"
                           z3="5.5059"
                           zFract="0.7602184"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81374"
                           xFract="0.25042927"
                           y3="0.08493"
                           yFract="0.01172657"
                           z3="5.36821"
                           zFract="0.74120707"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8283"
                           xFract="0.25243962"
                           y3="1.82993"
                           yFract="0.25266468"
                           z3="3.60439"
                           zFract="0.49767043"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20779"
                           xFract="0.99520416"
                           y3="3.59999"
                           yFract="0.4970629"
                           z3="0.02772"
                           zFract="0.00382739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23082"
                           xFract="0.99838399"
                           y3="5.4419"
                           yFract="0.7513817"
                           z3="1.84476"
                           zFract="0.25471231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79103"
                           xFract="0.24729362"
                           y3="3.59628"
                           yFract="0.49655065"
                           z3="1.69997"
                           zFract="0.23472066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84262"
                           xFract="0.25441683"
                           y3="5.37548"
                           yFract="0.74221086"
                           z3="0.04578"
                           zFract="0.006321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01066"
                           xFract="0.00147186"
                           y3="3.63566"
                           yFract="0.50198798"
                           z3="3.72762"
                           zFract="0.51468521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22513"
                           xFract="0.99759835"
                           y3="5.46259"
                           yFract="0.75423844"
                           z3="5.46624"
                           zFract="0.75474241"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86679"
                           xFract="0.25775406"
                           y3="3.70933"
                           yFract="0.51215985"
                           z3="5.51214"
                           zFract="0.76107998"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82168"
                           xFract="0.25152557"
                           y3="5.4270"
                           yFract="0.74932441"
                           z3="3.60738"
                           zFract="0.49808326"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58592"
                           xFract="0.49512021"
                           y3="7.19231"
                           yFract="0.99306678"
                           z3="7.19839"
                           zFract="0.99390627"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73362"
                           xFract="0.51551365"
                           y3="1.77438"
                           yFract="0.2449947"
                           z3="1.78004"
                           zFract="0.2457762"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52102"
                           xFract="0.76230607"
                           y3="7.19934"
                           yFract="0.99403744"
                           z3="1.74986"
                           zFract="0.24160914"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29211"
                           xFract="0.73069968"
                           y3="1.78077"
                           yFract="0.24587699"
                           z3="7.15429"
                           zFract="0.98781723"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60597"
                           xFract="0.49788858"
                           y3="0.0683"
                           yFract="0.00943041"
                           z3="3.60103"
                           zFract="0.4972065"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5197"
                           xFract="0.48597699"
                           y3="1.85139"
                           yFract="0.25562773"
                           z3="5.35693"
                           zFract="0.7396496"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47447"
                           xFract="0.75587875"
                           y3="7.23698"
                           yFract="0.99923452"
                           z3="5.54838"
                           zFract="0.76608376"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49475"
                           xFract="0.75867888"
                           y3="1.80429"
                           yFract="0.24912448"
                           z3="3.66059"
                           zFract="0.50543015"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61738"
                           xFract="0.499464"
                           y3="3.55004"
                           yFract="0.49016614"
                           z3="7.22959"
                           zFract="0.99821416"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63621"
                           xFract="0.50206392"
                           y3="5.46971"
                           yFract="0.75522152"
                           z3="1.85498"
                           zFract="0.25612342"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48823"
                           xFract="0.75777864"
                           y3="3.63304"
                           yFract="0.50162623"
                           z3="1.85633"
                           zFract="0.25630982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.56398"
                           xFract="0.7682377"
                           y3="5.3843"
                           yFract="0.74342867"
                           z3="7.21794"
                           zFract="0.9966056"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5801"
                           xFract="0.49431662"
                           y3="3.55392"
                           yFract="0.49070186"
                           z3="3.52866"
                           zFract="0.48721413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63034"
                           xFract="0.50125343"
                           y3="5.32827"
                           yFract="0.73569242"
                           z3="5.37118"
                           zFract="0.74161715"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41763"
                           xFract="0.74803066"
                           y3="3.57873"
                           yFract="0.49412746"
                           z3="5.40574"
                           zFract="0.74638897"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42452"
                           xFract="0.74898198"
                           y3="5.41637"
                           yFract="0.74785669"
                           z3="3.58552"
                           zFract="0.49506498"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;s4s5;s4s5s6;s3s5s6s7;s2;s9;s8;s11;s6s8;;s4s6s8s13;s11s13s15;;s3s8s11;s10;;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s4s15s20s22;s11s12s16s19;s2s9s10s18s24s26;s14s17s23s25;s8s11s15s16s18s22s24s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.611">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21732"
                           xFract="0.99652"
                           y3="0.05314"
                           yFract="0.00733722"
                           z3="0.04403"
                           zFract="0.00607937"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13104"
                           xFract="0.98460702"
                           y3="1.76667"
                           yFract="0.24393015"
                           z3="1.8727"
                           zFract="0.25857008"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78763"
                           xFract="0.24682417"
                           y3="0.06769"
                           yFract="0.00934619"
                           z3="1.88512"
                           zFract="0.26028495"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71512"
                           xFract="0.23681247"
                           y3="1.89857"
                           yFract="0.26214204"
                           z3="7.16696"
                           zFract="0.98956662"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02953"
                           xFract="0.00407731"
                           y3="0.0958"
                           yFract="0.01322743"
                           z3="3.62514"
                           zFract="0.50053545"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0151"
                           xFract="0.00208491"
                           y3="1.79103"
                           yFract="0.24729362"
                           z3="5.51055"
                           zFract="0.76086044"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81493"
                           xFract="0.25059358"
                           y3="0.08467"
                           yFract="0.01169068"
                           z3="5.37049"
                           zFract="0.74152188"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83156"
                           xFract="0.25288974"
                           y3="1.82724"
                           yFract="0.25229326"
                           z3="3.60243"
                           zFract="0.4973998"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20963"
                           xFract="0.99545821"
                           y3="3.60222"
                           yFract="0.49737081"
                           z3="0.02218"
                           zFract="0.00306247"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22295"
                           xFract="0.99729735"
                           y3="5.43558"
                           yFract="0.75050908"
                           z3="1.84372"
                           zFract="0.25456871"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79926"
                           xFract="0.24842997"
                           y3="3.5945"
                           yFract="0.49630488"
                           z3="1.69387"
                           zFract="0.23387841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84293"
                           xFract="0.25445963"
                           y3="5.3771"
                           yFract="0.74243454"
                           z3="0.05284"
                           zFract="0.0072958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01251"
                           xFract="0.0017273"
                           y3="3.63181"
                           yFract="0.5014564"
                           z3="3.72912"
                           zFract="0.51489232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22172"
                           xFract="0.99712752"
                           y3="5.47212"
                           yFract="0.75555428"
                           z3="5.47369"
                           zFract="0.75577105"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86153"
                           xFract="0.2570278"
                           y3="3.71326"
                           yFract="0.51270248"
                           z3="5.52488"
                           zFract="0.76283903"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82285"
                           xFract="0.25168712"
                           y3="5.42851"
                           yFract="0.7495329"
                           z3="3.60326"
                           zFract="0.4975144"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56948"
                           xFract="0.49285028"
                           y3="7.17889"
                           yFract="0.99121384"
                           z3="7.19606"
                           zFract="0.99358456"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72883"
                           xFract="0.51485228"
                           y3="1.77517"
                           yFract="0.24510378"
                           z3="1.77357"
                           zFract="0.24488286"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53748"
                           xFract="0.76457876"
                           y3="7.19598"
                           yFract="0.99357351"
                           z3="1.74185"
                           zFract="0.24050317"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29407"
                           xFract="0.73097031"
                           y3="1.78759"
                           yFract="0.24681865"
                           z3="7.15761"
                           zFract="0.98827563"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59827"
                           xFract="0.49682542"
                           y3="0.07028"
                           yFract="0.0097038"
                           z3="3.60554"
                           zFract="0.49782921"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.51818"
                           xFract="0.48576712"
                           y3="1.85475"
                           yFract="0.25609166"
                           z3="5.35859"
                           zFract="0.7398788"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47409"
                           xFract="0.75582628"
                           y3="7.22914"
                           yFract="0.99815203"
                           z3="5.55234"
                           zFract="0.76663053"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49626"
                           xFract="0.75888737"
                           y3="1.80115"
                           yFract="0.24869093"
                           z3="3.6606"
                           zFract="0.50543153"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61471"
                           xFract="0.49909534"
                           y3="3.54423"
                           yFract="0.48936393"
                           z3="7.23029"
                           zFract="0.99831081"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63904"
                           xFract="0.50245467"
                           y3="5.47724"
                           yFract="0.75626122"
                           z3="1.86057"
                           zFract="0.25689525"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48287"
                           xFract="0.75703857"
                           y3="3.63232"
                           yFract="0.50152682"
                           z3="1.85924"
                           zFract="0.25671161"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.57012"
                           xFract="0.76908547"
                           y3="5.38607"
                           yFract="0.74367306"
                           z3="7.21711"
                           zFract="0.996491"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58222"
                           xFract="0.49460934"
                           y3="3.55402"
                           yFract="0.49071567"
                           z3="3.52612"
                           zFract="0.48686342"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63745"
                           xFract="0.50223513"
                           y3="5.32437"
                           yFract="0.73515393"
                           z3="5.37164"
                           zFract="0.74168066"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4199"
                           xFract="0.74834409"
                           y3="3.56953"
                           yFract="0.49285719"
                           z3="5.40649"
                           zFract="0.74649252"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42432"
                           xFract="0.74895437"
                           y3="5.41723"
                           yFract="0.74797543"
                           z3="3.5843"
                           zFract="0.49489653"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;s4s5;s4s5s6;s3s5s6s7;s2;s9;s8;s11;s6s8;;s4s6s13;s11s13s15;;s3s8s11;s10;;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s4s15s20s22;s11s12s16s19;s2s9s10s18s24s26;s14s17s23s25;s8s11s15s16s18s22s24s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.612">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21792"
                           xFract="0.99660284"
                           y3="0.06014"
                           yFract="0.00830373"
                           z3="0.0403"
                           zFract="0.00556436"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1257"
                           xFract="0.98386971"
                           y3="1.77549"
                           yFract="0.24514796"
                           z3="1.86688"
                           zFract="0.25776649"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78867"
                           xFract="0.24696777"
                           y3="0.07027"
                           yFract="0.00970242"
                           z3="1.88303"
                           zFract="0.25999638"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70269"
                           xFract="0.23509622"
                           y3="1.89418"
                           yFract="0.2615359"
                           z3="7.16308"
                           zFract="0.9890309"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0367"
                           xFract="0.00506729"
                           y3="0.10718"
                           yFract="0.01479871"
                           z3="3.62013"
                           zFract="0.4998437"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02362"
                           xFract="0.00326129"
                           y3="1.78511"
                           yFract="0.24647623"
                           z3="5.51458"
                           zFract="0.76141688"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81608"
                           xFract="0.25075236"
                           y3="0.0833"
                           yFract="0.01150152"
                           z3="5.37344"
                           zFract="0.74192919"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83435"
                           xFract="0.25327496"
                           y3="1.82511"
                           yFract="0.25199916"
                           z3="3.60015"
                           zFract="0.49708499"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21135"
                           xFract="0.9956957"
                           y3="3.60446"
                           yFract="0.49768009"
                           z3="0.01631"
                           zFract="0.00225198"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21557"
                           xFract="0.99627837"
                           y3="5.42885"
                           yFract="0.74957984"
                           z3="1.84271"
                           zFract="0.25442926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80767"
                           xFract="0.24959116"
                           y3="3.59252"
                           yFract="0.49603149"
                           z3="1.68878"
                           zFract="0.23317562"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84294"
                           xFract="0.25446101"
                           y3="5.37978"
                           yFract="0.74280458"
                           z3="0.05998"
                           zFract="0.00828164"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01479"
                           xFract="0.00204211"
                           y3="3.62782"
                           yFract="0.50090549"
                           z3="3.73016"
                           zFract="0.51503592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21885"
                           xFract="0.99673125"
                           y3="5.48189"
                           yFract="0.75690326"
                           z3="5.48082"
                           zFract="0.75675552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85521"
                           xFract="0.25615517"
                           y3="3.71691"
                           yFract="0.51320645"
                           z3="5.53698"
                           zFract="0.76450972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82386"
                           xFract="0.25182657"
                           y3="5.43002"
                           yFract="0.74974139"
                           z3="3.59913"
                           zFract="0.49694416"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55252"
                           xFract="0.49050856"
                           y3="7.16519"
                           yFract="0.98932223"
                           z3="7.19383"
                           zFract="0.99327665"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72326"
                           xFract="0.51408321"
                           y3="1.77587"
                           yFract="0.24520043"
                           z3="1.7670"
                           zFract="0.24397572"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55308"
                           xFract="0.7667327"
                           y3="7.1926"
                           yFract="0.99310682"
                           z3="1.73415"
                           zFract="0.23944001"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.2970"
                           xFract="0.73137486"
                           y3="1.79479"
                           yFract="0.24781278"
                           z3="7.16151"
                           zFract="0.98881412"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59108"
                           xFract="0.49583267"
                           y3="0.07174"
                           yFract="0.00990539"
                           z3="3.61041"
                           zFract="0.49850163"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.51744"
                           xFract="0.48566494"
                           y3="1.85794"
                           yFract="0.25653212"
                           z3="5.36075"
                           zFract="0.74017704"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47301"
                           xFract="0.75567716"
                           y3="7.22092"
                           yFract="0.99701706"
                           z3="5.55517"
                           zFract="0.76702128"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49706"
                           xFract="0.75899783"
                           y3="1.79778"
                           yFract="0.24822562"
                           z3="3.66081"
                           zFract="0.50546053"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61247"
                           xFract="0.49878606"
                           y3="3.53907"
                           yFract="0.48865147"
                           z3="7.23142"
                           zFract="0.99846683"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64193"
                           xFract="0.5028537"
                           y3="5.4848"
                           yFract="0.75730505"
                           z3="1.86577"
                           zFract="0.25761323"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47694"
                           xFract="0.75621979"
                           y3="3.63143"
                           yFract="0.50140393"
                           z3="1.8619"
                           zFract="0.25707889"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.57497"
                           xFract="0.76975513"
                           y3="5.3879"
                           yFract="0.74392574"
                           z3="7.21662"
                           zFract="0.99642335"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58466"
                           xFract="0.49494624"
                           y3="3.5546"
                           yFract="0.49079575"
                           z3="3.52372"
                           zFract="0.48653204"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6451"
                           xFract="0.50329139"
                           y3="5.32133"
                           yFract="0.73473419"
                           z3="5.37238"
                           zFract="0.74178284"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42221"
                           xFract="0.74866304"
                           y3="3.56036"
                           yFract="0.49159105"
                           z3="5.40734"
                           zFract="0.74660988"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42421"
                           xFract="0.74893918"
                           y3="5.41852"
                           yFract="0.74815354"
                           z3="3.58369"
                           zFract="0.49481231"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;s4s5;s4s5s6;s3s5s6s7;s2;s9;s8;s11;s6s8;;s4s6s13;s11s13s15;;s3s8s11;s10;;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s4s15s20s22;s11s12s16s19;s2s9s10s18s24s26;s14s23;s8s11s15s16s18s22s24s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.613">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21959"
                           xFract="0.99683342"
                           y3="0.06698"
                           yFract="0.00924816"
                           z3="0.0362"
                           zFract="0.00499826"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12112"
                           xFract="0.98323734"
                           y3="1.78555"
                           yFract="0.24653698"
                           z3="1.86014"
                           zFract="0.25683588"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78992"
                           xFract="0.24714036"
                           y3="0.0726"
                           yFract="0.01002413"
                           z3="1.87989"
                           zFract="0.25956283"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69094"
                           xFract="0.23347386"
                           y3="1.88855"
                           yFract="0.26075854"
                           z3="7.16018"
                           zFract="0.98863048"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0437"
                           xFract="0.00603381"
                           y3="0.11777"
                           yFract="0.01626091"
                           z3="3.61544"
                           zFract="0.49919614"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03187"
                           xFract="0.0044004"
                           y3="1.77943"
                           yFract="0.24569197"
                           z3="5.51785"
                           zFract="0.76186838"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81718"
                           xFract="0.25090424"
                           y3="0.08077"
                           yFract="0.01115219"
                           z3="5.37702"
                           zFract="0.7424235"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83666"
                           xFract="0.25359391"
                           y3="1.82363"
                           yFract="0.25179482"
                           z3="3.59757"
                           zFract="0.49672876"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21292"
                           xFract="0.99591247"
                           y3="3.60671"
                           yFract="0.49799076"
                           z3="0.01017"
                           zFract="0.00140421"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20879"
                           xFract="0.99534223"
                           y3="5.4217"
                           yFract="0.74859262"
                           z3="1.84177"
                           zFract="0.25429947"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81623"
                           xFract="0.25077307"
                           y3="3.59032"
                           yFract="0.49572773"
                           z3="1.68477"
                           zFract="0.23262194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84262"
                           xFract="0.25441683"
                           y3="5.38353"
                           yFract="0.74332236"
                           z3="0.06719"
                           zFract="0.00927715"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01752"
                           xFract="0.00241905"
                           y3="3.62371"
                           yFract="0.500338"
                           z3="3.73075"
                           zFract="0.51511738"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21662"
                           xFract="0.99642335"
                           y3="5.49184"
                           yFract="0.75827709"
                           z3="5.48749"
                           zFract="0.75767647"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84785"
                           xFract="0.25513895"
                           y3="3.72029"
                           yFract="0.51367313"
                           z3="5.54833"
                           zFract="0.76607685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82467"
                           xFract="0.25193841"
                           y3="5.43152"
                           yFract="0.7499485"
                           z3="3.59502"
                           zFract="0.49637668"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53517"
                           xFract="0.48811298"
                           y3="7.15133"
                           yFract="0.98740853"
                           z3="7.19172"
                           zFract="0.99298532"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71693"
                           xFract="0.51320921"
                           y3="1.77641"
                           yFract="0.24527499"
                           z3="1.76037"
                           zFract="0.24306029"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56764"
                           xFract="0.76874305"
                           y3="7.18927"
                           yFract="0.99264704"
                           z3="1.72683"
                           zFract="0.23842931"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3009"
                           xFract="0.73191335"
                           y3="1.80226"
                           yFract="0.24884419"
                           z3="7.16597"
                           zFract="0.98942993"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5845"
                           xFract="0.49492415"
                           y3="0.07267"
                           yFract="0.01003379"
                           z3="3.61564"
                           zFract="0.49922375"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.51748"
                           xFract="0.48567047"
                           y3="1.86095"
                           yFract="0.25694772"
                           z3="5.36343"
                           zFract="0.74054708"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47116"
                           xFract="0.75542173"
                           y3="7.21245"
                           yFract="0.99584758"
                           z3="5.55684"
                           zFract="0.76725186"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49711"
                           xFract="0.75900473"
                           y3="1.79415"
                           yFract="0.24772441"
                           z3="3.66121"
                           zFract="0.50551576"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61069"
                           xFract="0.49854029"
                           y3="3.53463"
                           yFract="0.48803842"
                           z3="7.23297"
                           zFract="0.99868085"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64488"
                           xFract="0.50326102"
                           y3="5.49238"
                           yFract="0.75835165"
                           z3="1.87054"
                           zFract="0.25827184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47044"
                           xFract="0.75532232"
                           y3="3.63038"
                           yFract="0.50125895"
                           z3="1.86425"
                           zFract="0.25740336"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.57839"
                           xFract="0.77022734"
                           y3="5.38973"
                           yFract="0.74417841"
                           z3="7.2165"
                           zFract="0.99640678"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58739"
                           xFract="0.49532318"
                           y3="3.55565"
                           yFract="0.49094073"
                           z3="3.5215"
                           zFract="0.48622552"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65324"
                           xFract="0.50441531"
                           y3="5.31914"
                           yFract="0.73443181"
                           z3="5.37338"
                           zFract="0.74192091"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42459"
                           xFract="0.74899165"
                           y3="3.55127"
                           yFract="0.49033597"
                           z3="5.40825"
                           zFract="0.74673553"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42423"
                           xFract="0.74894194"
                           y3="5.42027"
                           yFract="0.74839517"
                           z3="3.58373"
                           zFract="0.49481783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;s4s5;s4s5s6;s3s5s6s7;s2;s9;s8;s11;s6s8;;s4s6s13;s11s13s15;;s3s8s11;s10;;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s4s15s20s22;s11s12s16s19;s2s9s10s18s24s26;s14s23;s8s11s15s16s18s22s24s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.614">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22236"
                           xFract="0.99721589"
                           y3="0.07359"
                           yFract="0.01016082"
                           z3="0.03177"
                           zFract="0.00438659"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11737"
                           xFract="0.98271956"
                           y3="1.79689"
                           yFract="0.24810273"
                           z3="1.85248"
                           zFract="0.25577823"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79132"
                           xFract="0.24733366"
                           y3="0.07467"
                           yFract="0.01030994"
                           z3="1.87565"
                           zFract="0.2589774"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68004"
                           xFract="0.23196886"
                           y3="1.8817"
                           yFract="0.25981274"
                           z3="7.15837"
                           zFract="0.98838057"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0505"
                           xFract="0.00697271"
                           y3="0.12749"
                           yFract="0.01760298"
                           z3="3.61109"
                           zFract="0.49859552"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0397"
                           xFract="0.00548151"
                           y3="1.77403"
                           yFract="0.24494638"
                           z3="5.52018"
                           zFract="0.76219009"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81822"
                           xFract="0.25104784"
                           y3="0.07702"
                           yFract="0.01063441"
                           z3="5.38121"
                           zFract="0.74300203"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83849"
                           xFract="0.25384659"
                           y3="1.82289"
                           yFract="0.25169264"
                           z3="3.5947"
                           zFract="0.49633249"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21431"
                           xFract="0.9961044"
                           y3="3.6090"
                           yFract="0.49830694"
                           z3="0.00381"
                           zFract="0.00052606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20272"
                           xFract="0.99450413"
                           y3="5.41411"
                           yFract="0.74754464"
                           z3="1.84092"
                           zFract="0.25418211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82486"
                           xFract="0.25196465"
                           y3="3.58791"
                           yFract="0.49539498"
                           z3="1.6819"
                           zFract="0.23222567"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84191"
                           xFract="0.2543188"
                           y3="5.38832"
                           yFract="0.74398373"
                           z3="0.07447"
                           zFract="0.01028233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02072"
                           xFract="0.00286088"
                           y3="3.61952"
                           yFract="0.49975948"
                           z3="3.73091"
                           zFract="0.51513947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2151"
                           xFract="0.99621347"
                           y3="5.5019"
                           yFract="0.75966611"
                           z3="5.49361"
                           zFract="0.75852148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83947"
                           xFract="0.2539819"
                           y3="3.72343"
                           yFract="0.51410668"
                           z3="5.55882"
                           zFract="0.76752524"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82525"
                           xFract="0.2520185"
                           y3="5.43298"
                           yFract="0.75015009"
                           z3="3.59098"
                           zFract="0.49581886"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.51761"
                           xFract="0.48568841"
                           y3="7.13745"
                           yFract="0.98549207"
                           z3="7.18975"
                           zFract="0.99271331"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70986"
                           xFract="0.51223303"
                           y3="1.77671"
                           yFract="0.24531641"
                           z3="1.75372"
                           zFract="0.2421421"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5810"
                           xFract="0.77058771"
                           y3="7.18603"
                           yFract="0.99219968"
                           z3="1.71994"
                           zFract="0.23747798"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.30577"
                           xFract="0.73258577"
                           y3="1.80988"
                           yFract="0.24989631"
                           z3="7.17095"
                           zFract="0.99011753"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57858"
                           xFract="0.49410675"
                           y3="0.07307"
                           yFract="0.01008902"
                           z3="3.6212"
                           zFract="0.49999144"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.51832"
                           xFract="0.48578645"
                           y3="1.86377"
                           yFract="0.25733708"
                           z3="5.36665"
                           zFract="0.74099168"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46845"
                           xFract="0.75504755"
                           y3="7.20385"
                           yFract="0.99466015"
                           z3="5.55734"
                           zFract="0.7673209"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49638"
                           xFract="0.75890394"
                           y3="1.79023"
                           yFract="0.24718316"
                           z3="3.6618"
                           zFract="0.50559722"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60939"
                           xFract="0.49836079"
                           y3="3.53098"
                           yFract="0.48753446"
                           z3="7.2349"
                           zFract="0.99894733"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64791"
                           xFract="0.50367938"
                           y3="5.49997"
                           yFract="0.75939962"
                           z3="1.87486"
                           zFract="0.25886832"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46336"
                           xFract="0.75434476"
                           y3="3.62919"
                           yFract="0.50109465"
                           z3="1.86628"
                           zFract="0.25768365"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.58028"
                           xFract="0.7704883"
                           y3="5.39152"
                           yFract="0.74442556"
                           z3="7.21679"
                           zFract="0.99644682"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59039"
                           xFract="0.4957374"
                           y3="3.55718"
                           yFract="0.49115198"
                           z3="3.51951"
                           zFract="0.48595075"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66183"
                           xFract="0.50560136"
                           y3="5.31775"
                           yFract="0.73423989"
                           z3="5.37466"
                           zFract="0.74209764"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42704"
                           xFract="0.74932993"
                           y3="3.54232"
                           yFract="0.48910021"
                           z3="5.40922"
                           zFract="0.74686946"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42441"
                           xFract="0.7489668"
                           y3="5.42249"
                           yFract="0.7487017"
                           z3="3.58446"
                           zFract="0.49491862"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;s4s5;s4s5s6;s3s5s6s7;s2;s9;s8;s11;s6s8;;s4s6s13;s11s13s15;;s3s8s11;s10;;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s4s15s20s22;s11s12s16s19;s2s9s10s18s24s26;s14s23;s8s11s16s18s22s24s26s27;s15s16s17s23s25s28s29;s14s20s22s24s25s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.615">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22626"
                           xFract="0.99775437"
                           y3="0.07989"
                           yFract="0.01103068"
                           z3="0.02703"
                           zFract="0.00373212"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11448"
                           xFract="0.98232053"
                           y3="1.80951"
                           yFract="0.24984522"
                           z3="1.84394"
                           zFract="0.25459909"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79286"
                           xFract="0.2475463"
                           y3="0.07649"
                           yFract="0.01056124"
                           z3="1.87031"
                           zFract="0.25824008"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67017"
                           xFract="0.23060607"
                           y3="1.87365"
                           yFract="0.25870125"
                           z3="7.15777"
                           zFract="0.98829773"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05708"
                           xFract="0.00788123"
                           y3="0.13625"
                           yFract="0.0188125"
                           z3="3.60709"
                           zFract="0.49804322"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04697"
                           xFract="0.00648531"
                           y3="1.76898"
                           yFract="0.2442491"
                           z3="5.52141"
                           zFract="0.76235992"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81922"
                           xFract="0.25118591"
                           y3="0.07202"
                           yFract="0.00994405"
                           z3="5.38596"
                           zFract="0.74365787"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83986"
                           xFract="0.25403575"
                           y3="1.82295"
                           yFract="0.25170093"
                           z3="3.59156"
                           zFract="0.49589894"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21549"
                           xFract="0.99626732"
                           y3="3.61135"
                           yFract="0.49863142"
                           z3="7.23981"
                           zFract="0.99962527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19747"
                           xFract="0.99377924"
                           y3="5.40604"
                           yFract="0.74643039"
                           z3="1.8402"
                           zFract="0.25408269"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8335"
                           xFract="0.2531576"
                           y3="3.58528"
                           yFract="0.49503184"
                           z3="1.68021"
                           zFract="0.23199233"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84073"
                           xFract="0.25415587"
                           y3="5.3941"
                           yFract="0.74478179"
                           z3="0.08182"
                           zFract="0.01129717"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02436"
                           xFract="0.00336347"
                           y3="3.61527"
                           yFract="0.49917266"
                           z3="3.73064"
                           zFract="0.51510219"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21436"
                           xFract="0.9961113"
                           y3="5.5120"
                           yFract="0.76106065"
                           z3="5.49906"
                           zFract="0.75927398"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83013"
                           xFract="0.25269229"
                           y3="3.72637"
                           yFract="0.51451262"
                           z3="5.56834"
                           zFract="0.7688397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82555"
                           xFract="0.25205992"
                           y3="5.43435"
                           yFract="0.75033925"
                           z3="3.58704"
                           zFract="0.49527485"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.50001"
                           xFract="0.48325832"
                           y3="7.12369"
                           yFract="0.98359218"
                           z3="7.18792"
                           zFract="0.99246064"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70209"
                           xFract="0.5111602"
                           y3="1.77669"
                           yFract="0.24531365"
                           z3="1.74708"
                           zFract="0.2412253"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59302"
                           xFract="0.77224735"
                           y3="7.18297"
                           yFract="0.99177718"
                           z3="1.71358"
                           zFract="0.23659984"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31161"
                           xFract="0.73339212"
                           y3="1.81754"
                           yFract="0.25095395"
                           z3="7.17643"
                           zFract="0.99087418"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57341"
                           xFract="0.49339291"
                           y3="0.07293"
                           yFract="0.01006969"
                           z3="3.62708"
                           zFract="0.50080331"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.51993"
                           xFract="0.48600875"
                           y3="1.86636"
                           yFract="0.25769469"
                           z3="5.37043"
                           zFract="0.74151359"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46484"
                           xFract="0.7545491"
                           y3="7.19525"
                           yFract="0.99347272"
                           z3="5.55666"
                           zFract="0.76722701"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49484"
                           xFract="0.75869131"
                           y3="1.78601"
                           yFract="0.24660049"
                           z3="3.66256"
                           zFract="0.50570216"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60856"
                           xFract="0.49824619"
                           y3="3.52819"
                           yFract="0.48714923"
                           z3="7.23719"
                           zFract="0.99926352"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65102"
                           xFract="0.50410879"
                           y3="5.50755"
                           yFract="0.76044622"
                           z3="1.87869"
                           zFract="0.25939714"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45571"
                           xFract="0.75328849"
                           y3="3.62788"
                           yFract="0.50091377"
                           z3="1.86796"
                           zFract="0.25791561"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.58056"
                           xFract="0.77052696"
                           y3="5.39321"
                           yFract="0.74465891"
                           z3="7.21752"
                           zFract="0.99654761"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59362"
                           xFract="0.49618337"
                           y3="3.55918"
                           yFract="0.49142813"
                           z3="3.5178"
                           zFract="0.48571465"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67081"
                           xFract="0.50684126"
                           y3="5.31713"
                           yFract="0.73415428"
                           z3="5.37621"
                           zFract="0.74231166"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42958"
                           xFract="0.74968064"
                           y3="3.53359"
                           yFract="0.48789483"
                           z3="5.41021"
                           zFract="0.74700615"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42481"
                           xFract="0.74902203"
                           y3="5.42518"
                           yFract="0.74907311"
                           z3="3.58592"
                           zFract="0.49512021"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s11;s6s8;s9;s4s6s13;s11s13s15;;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s4s15s20s22;s11s12s16s19;s2s10s18s24s26;s9s14s23;s8s11s16s18s22s24s26s27;s15s16s17s23s25s28s29;s9s14s20s22s24s25s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.616">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23127"
                           xFract="0.99844612"
                           y3="0.08579"
                           yFract="0.01184532"
                           z3="0.0220"
                           zFract="0.00303762"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11249"
                           xFract="0.98204576"
                           y3="1.82338"
                           yFract="0.2517603"
                           z3="1.83454"
                           zFract="0.2533012"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79448"
                           xFract="0.24776998"
                           y3="0.07803"
                           yFract="0.01077387"
                           z3="1.86388"
                           zFract="0.25735227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66154"
                           xFract="0.2294145"
                           y3="1.86445"
                           yFract="0.25743097"
                           z3="7.1585"
                           zFract="0.98839852"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06339"
                           xFract="0.00875247"
                           y3="0.14399"
                           yFract="0.01988119"
                           z3="3.60344"
                           zFract="0.49753926"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05353"
                           xFract="0.00739107"
                           y3="1.7643"
                           yFract="0.24360292"
                           z3="5.52138"
                           zFract="0.76235578"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82017"
                           xFract="0.25131708"
                           y3="0.06575"
                           yFract="0.00907833"
                           z3="5.39121"
                           zFract="0.74438276"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84078"
                           xFract="0.25416278"
                           y3="1.82384"
                           yFract="0.25182381"
                           z3="3.58817"
                           zFract="0.49543087"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21644"
                           xFract="0.99639849"
                           y3="3.61379"
                           yFract="0.49896832"
                           z3="7.23316"
                           zFract="0.99870708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19312"
                           xFract="0.99317862"
                           y3="5.39747"
                           yFract="0.7452471"
                           z3="1.83962"
                           zFract="0.25400261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84211"
                           xFract="0.25434641"
                           y3="3.58246"
                           yFract="0.49464248"
                           z3="1.67972"
                           zFract="0.23192467"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83902"
                           xFract="0.25391977"
                           y3="5.4008"
                           yFract="0.74570688"
                           z3="0.08925"
                           zFract="0.01232305"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02845"
                           xFract="0.00392819"
                           y3="3.6110"
                           yFract="0.49858309"
                           z3="3.72995"
                           zFract="0.51500692"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21449"
                           xFract="0.99612925"
                           y3="5.52207"
                           yFract="0.76245105"
                           z3="5.50374"
                           zFract="0.75992016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81991"
                           xFract="0.25128118"
                           y3="3.72913"
                           yFract="0.5148937"
                           z3="5.57683"
                           zFract="0.77001195"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82558"
                           xFract="0.25206406"
                           y3="5.43563"
                           yFract="0.75051598"
                           z3="3.58323"
                           zFract="0.49474879"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.48256"
                           xFract="0.48084894"
                           y3="7.11021"
                           yFract="0.98173095"
                           z3="7.18625"
                           zFract="0.99223006"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69364"
                           xFract="0.50999348"
                           y3="1.77627"
                           yFract="0.24525566"
                           z3="1.74049"
                           zFract="0.24031539"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.6036"
                           xFract="0.77370817"
                           y3="7.18015"
                           yFract="0.99138781"
                           z3="1.70779"
                           zFract="0.23580039"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31842"
                           xFract="0.7343324"
                           y3="1.82513"
                           yFract="0.25200193"
                           z3="7.18239"
                           zFract="0.99169709"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56901"
                           xFract="0.49278539"
                           y3="0.07226"
                           yFract="0.00997718"
                           z3="3.63326"
                           zFract="0.5016566"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52229"
                           xFract="0.4863346"
                           y3="1.86872"
                           yFract="0.25802055"
                           z3="5.37477"
                           zFract="0.74211283"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46025"
                           xFract="0.75391535"
                           y3="7.18679"
                           yFract="0.99230462"
                           z3="5.55481"
                           zFract="0.76697157"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49245"
                           xFract="0.75836131"
                           y3="1.78145"
                           yFract="0.24597088"
                           z3="3.66347"
                           zFract="0.5058278"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60822"
                           xFract="0.49819925"
                           y3="3.52632"
                           yFract="0.48689103"
                           z3="7.2398"
                           zFract="0.99962389"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65422"
                           xFract="0.50455062"
                           y3="5.5151"
                           yFract="0.76148867"
                           z3="1.88203"
                           zFract="0.2598583"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44748"
                           xFract="0.75215215"
                           y3="3.62647"
                           yFract="0.50071909"
                           z3="1.86926"
                           zFract="0.25809511"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.57914"
                           xFract="0.7703309"
                           y3="5.39476"
                           yFract="0.74487292"
                           z3="7.21872"
                           zFract="0.9967133"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59707"
                           xFract="0.49665973"
                           y3="3.56164"
                           yFract="0.49176779"
                           z3="3.51644"
                           zFract="0.48552687"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6801"
                           xFract="0.50812396"
                           y3="5.31721"
                           yFract="0.73416533"
                           z3="5.37803"
                           zFract="0.74256295"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43222"
                           xFract="0.75004515"
                           y3="3.52513"
                           yFract="0.48672673"
                           z3="5.4112"
                           zFract="0.74714285"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42547"
                           xFract="0.74911315"
                           y3="5.42837"
                           yFract="0.74951357"
                           z3="3.58813"
                           zFract="0.49542535"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s11;s6s8;s9;s4s6s13;s11s13s15;;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s4s15s20s22;s11s12s16s19;s2s10s18s24s26;s9s14s23;s8s11s16s18s22s24s26s27;s15s16s17s23s25s28s29;s9s14s20s22s24s25s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.617">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23733"
                           xFract="0.99928285"
                           y3="0.09117"
                           yFract="0.01258815"
                           z3="0.01673"
                           zFract="0.00230997"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11144"
                           xFract="0.98190078"
                           y3="1.83847"
                           yFract="0.25384383"
                           z3="1.82434"
                           zFract="0.25189285"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79613"
                           xFract="0.2479978"
                           y3="0.0793"
                           yFract="0.01094922"
                           z3="1.85637"
                           zFract="0.25631534"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65432"
                           xFract="0.22841761"
                           y3="1.85419"
                           yFract="0.25601434"
                           z3="7.16064"
                           zFract="0.988694"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06942"
                           xFract="0.00958506"
                           y3="0.15066"
                           yFract="0.02080214"
                           z3="3.6001"
                           zFract="0.49707809"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05927"
                           xFract="0.00818361"
                           y3="1.76005"
                           yFract="0.24301611"
                           z3="5.51994"
                           zFract="0.76215695"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82105"
                           xFract="0.25143859"
                           y3="0.05818"
                           yFract="0.00803311"
                           z3="5.39687"
                           zFract="0.74516425"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8413"
                           xFract="0.25423457"
                           y3="1.82562"
                           yFract="0.25206958"
                           z3="3.58458"
                           zFract="0.49493519"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21714"
                           xFract="0.99649514"
                           y3="3.61635"
                           yFract="0.49932178"
                           z3="7.22645"
                           zFract="0.99778061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18975"
                           xFract="0.99271331"
                           y3="5.38838"
                           yFract="0.74399201"
                           z3="1.8392"
                           zFract="0.25394462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85062"
                           xFract="0.25552142"
                           y3="3.57947"
                           yFract="0.49422964"
                           z3="1.68047"
                           zFract="0.23202823"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83667"
                           xFract="0.25359529"
                           y3="5.40829"
                           yFract="0.74674105"
                           z3="0.09674"
                           zFract="0.01335722"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03297"
                           xFract="0.00455228"
                           y3="3.60674"
                           yFract="0.4979949"
                           z3="3.72885"
                           zFract="0.51485504"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21552"
                           xFract="0.99627147"
                           y3="5.53203"
                           yFract="0.76382626"
                           z3="5.50759"
                           zFract="0.76045174"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8089"
                           xFract="0.24976099"
                           y3="3.73174"
                           yFract="0.51525407"
                           z3="5.58421"
                           zFract="0.77103093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82529"
                           xFract="0.25202402"
                           y3="5.43679"
                           yFract="0.75067615"
                           z3="3.57959"
                           zFract="0.4942462"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.46548"
                           xFract="0.47849065"
                           y3="7.09717"
                           yFract="0.97993048"
                           z3="7.18474"
                           zFract="0.99202157"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68454"
                           xFract="0.50873701"
                           y3="1.77538"
                           yFract="0.24513277"
                           z3="1.73398"
                           zFract="0.23941653"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.61264"
                           xFract="0.77495635"
                           y3="7.17765"
                           yFract="0.99104263"
                           z3="1.70263"
                           zFract="0.23508793"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32619"
                           xFract="0.73540523"
                           y3="1.83252"
                           yFract="0.25302229"
                           z3="7.18879"
                           zFract="0.99258076"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56544"
                           xFract="0.49229247"
                           y3="0.07107"
                           yFract="0.00981288"
                           z3="3.63973"
                           zFract="0.50254994"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52536"
                           xFract="0.48675848"
                           y3="1.87082"
                           yFract="0.2583105"
                           z3="5.37969"
                           zFract="0.74279215"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45465"
                           xFract="0.75314214"
                           y3="7.17861"
                           yFract="0.99117518"
                           z3="5.55181"
                           zFract="0.76655735"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48923"
                           xFract="0.75791672"
                           y3="1.77654"
                           yFract="0.24529294"
                           z3="3.66448"
                           zFract="0.50596726"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60835"
                           xFract="0.4982172"
                           y3="3.52546"
                           yFract="0.48677229"
                           z3="0.00014"
                           zFract="0.00001933"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65753"
                           xFract="0.50500765"
                           y3="5.5226"
                           yFract="0.76252422"
                           z3="1.88484"
                           zFract="0.26024629"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43868"
                           xFract="0.7509371"
                           y3="3.62499"
                           yFract="0.50051474"
                           z3="1.87016"
                           zFract="0.25821937"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.57596"
                           xFract="0.76989182"
                           y3="5.39614"
                           yFract="0.74506346"
                           z3="7.22038"
                           zFract="0.9969425"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6007"
                           xFract="0.49716093"
                           y3="3.56456"
                           yFract="0.49217096"
                           z3="3.51547"
                           zFract="0.48539294"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68963"
                           xFract="0.5094398"
                           y3="5.31792"
                           yFract="0.73426336"
                           z3="5.38011"
                           zFract="0.74285014"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43498"
                           xFract="0.75042623"
                           y3="3.51701"
                           yFract="0.48560557"
                           z3="5.41217"
                           zFract="0.74727678"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42643"
                           xFract="0.7492457"
                           y3="5.43203"
                           yFract="0.75001892"
                           z3="3.5911"
                           zFract="0.49583543"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s11;s6s8;s9;s4s6s13;s11s13s15;;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s11s12s18;s11s12s16s19;s2s10s18s24s25s26;s9s14s23;s8s11s16s18s22s24s26s27;s15s16s17s23s28s29;s9s20s22s24s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.618">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00184"
                           xFract="0.00025406"
                           y3="0.09592"
                           yFract="0.013244"
                           z3="0.01127"
                           zFract="0.00155609"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11134"
                           xFract="0.98188698"
                           y3="1.85469"
                           yFract="0.25608338"
                           z3="1.81344"
                           zFract="0.25038785"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79778"
                           xFract="0.24822562"
                           y3="0.08027"
                           yFract="0.01108315"
                           z3="1.84785"
                           zFract="0.25513895"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64871"
                           xFract="0.22764302"
                           y3="1.84298"
                           yFract="0.25446654"
                           z3="7.16426"
                           zFract="0.98919382"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07512"
                           xFract="0.01037207"
                           y3="0.15621"
                           yFract="0.02156845"
                           z3="3.59704"
                           zFract="0.49665559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06407"
                           xFract="0.00884636"
                           y3="1.75626"
                           yFract="0.24249281"
                           z3="5.51697"
                           zFract="0.76174687"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82187"
                           xFract="0.25155181"
                           y3="0.04932"
                           yFract="0.00680978"
                           z3="5.40286"
                           zFract="0.74599131"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84145"
                           xFract="0.25425528"
                           y3="1.82829"
                           yFract="0.25243824"
                           z3="3.58082"
                           zFract="0.49441604"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21756"
                           xFract="0.99655314"
                           y3="3.61906"
                           yFract="0.49969596"
                           z3="7.21973"
                           zFract="0.99685275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18742"
                           xFract="0.9923916"
                           y3="5.37877"
                           yFract="0.74266513"
                           z3="1.83898"
                           zFract="0.25391424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85896"
                           xFract="0.25667295"
                           y3="3.57635"
                           yFract="0.49379885"
                           z3="1.68246"
                           zFract="0.23230299"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83358"
                           xFract="0.25316865"
                           y3="5.41642"
                           yFract="0.74786359"
                           z3="0.10429"
                           zFract="0.01439968"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03788"
                           xFract="0.00523022"
                           y3="3.60253"
                           yFract="0.49741361"
                           z3="3.72733"
                           zFract="0.51464517"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21748"
                           xFract="0.99654209"
                           y3="5.5418"
                           yFract="0.76517523"
                           z3="5.51052"
                           zFract="0.7608563"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79722"
                           xFract="0.2481483"
                           y3="3.73421"
                           yFract="0.51559512"
                           z3="5.59043"
                           zFract="0.77188974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82468"
                           xFract="0.25193979"
                           y3="5.4378"
                           yFract="0.7508156"
                           z3="3.57615"
                           zFract="0.49377123"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.4490"
                           xFract="0.4762152"
                           y3="7.08473"
                           yFract="0.97821284"
                           z3="7.1834"
                           zFract="0.99183655"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67483"
                           xFract="0.50739632"
                           y3="1.77394"
                           yFract="0.24493395"
                           z3="1.7276"
                           zFract="0.23853563"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62009"
                           xFract="0.775985"
                           y3="7.17554"
                           yFract="0.99075129"
                           z3="1.69817"
                           zFract="0.23447213"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33492"
                           xFract="0.73661061"
                           y3="1.83962"
                           yFract="0.25400261"
                           z3="7.19562"
                           zFract="0.9935238"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56271"
                           xFract="0.49191553"
                           y3="0.06937"
                           yFract="0.00957815"
                           z3="3.64645"
                           zFract="0.50347779"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52909"
                           xFract="0.4872735"
                           y3="1.87264"
                           yFract="0.25856179"
                           z3="5.38519"
                           zFract="0.74355156"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44801"
                           xFract="0.75222533"
                           y3="7.17084"
                           yFract="0.99010235"
                           z3="5.54767"
                           zFract="0.76598573"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48515"
                           xFract="0.75735338"
                           y3="1.77126"
                           yFract="0.24456391"
                           z3="3.66556"
                           zFract="0.50611638"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60894"
                           xFract="0.49829866"
                           y3="3.52566"
                           yFract="0.48679991"
                           z3="0.00322"
                           zFract="0.0004446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66094"
                           xFract="0.50547848"
                           y3="5.53002"
                           yFract="0.76354873"
                           z3="1.88712"
                           zFract="0.2605611"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42931"
                           xFract="0.74964336"
                           y3="3.62346"
                           yFract="0.50030349"
                           z3="1.87067"
                           zFract="0.25828979"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.57098"
                           xFract="0.76920422"
                           y3="5.3973"
                           yFract="0.74522363"
                           z3="7.22253"
                           zFract="0.99723936"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60448"
                           xFract="0.49768285"
                           y3="3.56792"
                           yFract="0.49263489"
                           z3="3.51498"
                           zFract="0.48532528"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69931"
                           xFract="0.51077635"
                           y3="5.31919"
                           yFract="0.73443871"
                           z3="5.38245"
                           zFract="0.74317324"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43787"
                           xFract="0.75082526"
                           y3="3.5093"
                           yFract="0.48454102"
                           z3="5.41307"
                           zFract="0.74740104"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42776"
                           xFract="0.74942934"
                           y3="5.43617"
                           yFract="0.75059054"
                           z3="3.59483"
                           zFract="0.49635044"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s11;s6s8;s9;s4s6s13;s11s13s15;;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s11s12s18;s11s12s16s19;s2s10s18s24s25s26;s9s14s23;s8s11s16s18s22s24s26s27;s15s16s17s23s28s29;s9s20s22s24s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.619">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00974"
                           xFract="0.00134484"
                           y3="0.09992"
                           yFract="0.0137963"
                           z3="0.00566"
                           zFract="0.0007815"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11221"
                           xFract="0.9820071"
                           y3="1.87197"
                           yFract="0.25846929"
                           z3="1.80192"
                           zFract="0.24879724"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79937"
                           xFract="0.24844516"
                           y3="0.08096"
                           yFract="0.01117842"
                           z3="1.8384"
                           zFract="0.25383416"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64487"
                           xFract="0.22711281"
                           y3="1.83096"
                           yFract="0.25280689"
                           z3="7.16938"
                           zFract="0.98990076"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08047"
                           xFract="0.01111077"
                           y3="0.16059"
                           yFract="0.02217321"
                           z3="3.59422"
                           zFract="0.49626622"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06787"
                           xFract="0.00937104"
                           y3="1.75299"
                           yFract="0.24204131"
                           z3="5.51236"
                           zFract="0.76111035"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82263"
                           xFract="0.25165674"
                           y3="0.03921"
                           yFract="0.00541386"
                           z3="5.40906"
                           zFract="0.74684737"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84127"
                           xFract="0.25423043"
                           y3="1.83187"
                           yFract="0.25293254"
                           z3="3.57694"
                           zFract="0.49388031"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2177"
                           xFract="0.99657247"
                           y3="3.62194"
                           yFract="0.50009361"
                           z3="7.21306"
                           zFract="0.9959318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18616"
                           xFract="0.99221763"
                           y3="5.36862"
                           yFract="0.74126368"
                           z3="1.83895"
                           zFract="0.2539101"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86707"
                           xFract="0.25779273"
                           y3="3.57314"
                           yFract="0.49335563"
                           z3="1.68568"
                           zFract="0.23274759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82965"
                           xFract="0.25262602"
                           y3="5.42502"
                           yFract="0.74905102"
                           z3="0.11188"
                           zFract="0.01544765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04315"
                           xFract="0.00595787"
                           y3="3.59839"
                           yFract="0.49684198"
                           z3="3.72539"
                           zFract="0.51437731"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22039"
                           xFract="0.99694388"
                           y3="5.55131"
                           yFract="0.76648831"
                           z3="5.5125"
                           zFract="0.76112968"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7850"
                           xFract="0.24646104"
                           y3="3.73656"
                           yFract="0.51591959"
                           z3="5.59545"
                           zFract="0.77258287"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82374"
                           xFract="0.25181"
                           y3="5.43866"
                           yFract="0.75093434"
                           z3="3.57292"
                           zFract="0.49332526"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.43339"
                           xFract="0.47405987"
                           y3="7.0731"
                           yFract="0.97660705"
                           z3="7.18225"
                           zFract="0.99167776"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66458"
                           xFract="0.50598106"
                           y3="1.77189"
                           yFract="0.2446509"
                           z3="1.72137"
                           zFract="0.23767543"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62591"
                           xFract="0.77678859"
                           y3="7.17392"
                           yFract="0.99052761"
                           z3="1.69445"
                           zFract="0.23395849"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34456"
                           xFract="0.73794163"
                           y3="1.84633"
                           yFract="0.25492908"
                           z3="7.20284"
                           zFract="0.99452069"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56085"
                           xFract="0.49165871"
                           y3="0.06717"
                           yFract="0.00927439"
                           z3="3.65341"
                           zFract="0.50443878"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53342"
                           xFract="0.48787136"
                           y3="1.87415"
                           yFract="0.25877029"
                           z3="5.39127"
                           zFract="0.74439104"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44031"
                           xFract="0.75116216"
                           y3="7.16361"
                           yFract="0.98910407"
                           z3="5.54244"
                           zFract="0.7652636"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48023"
                           xFract="0.75667405"
                           y3="1.76562"
                           yFract="0.24378518"
                           z3="3.66664"
                           zFract="0.5062655"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60998"
                           xFract="0.49844226"
                           y3="3.52698"
                           yFract="0.48698216"
                           z3="0.00643"
                           zFract="0.00088781"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66446"
                           xFract="0.5059645"
                           y3="5.53732"
                           yFract="0.76455667"
                           z3="1.88886"
                           zFract="0.26080134"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41941"
                           xFract="0.74827643"
                           y3="3.62192"
                           yFract="0.50009085"
                           z3="1.87076"
                           zFract="0.25830222"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5642"
                           xFract="0.76826808"
                           y3="5.39824"
                           yFract="0.74535342"
                           z3="7.22515"
                           zFract="0.99760111"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60839"
                           xFract="0.49822272"
                           y3="3.57172"
                           yFract="0.49315957"
                           z3="3.51502"
                           zFract="0.4853308"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70903"
                           xFract="0.51211843"
                           y3="5.32094"
                           yFract="0.73468034"
                           z3="5.38506"
                           zFract="0.74353361"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4409"
                           xFract="0.75124363"
                           y3="3.50208"
                           yFract="0.48354413"
                           z3="5.41388"
                           zFract="0.74751288"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4295"
                           xFract="0.74966959"
                           y3="5.44078"
                           yFract="0.75122706"
                           z3="3.59931"
                           zFract="0.49696901"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s11;s6s8;s9;s4s6s13;s11s13s15;;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s11s12s18;s11s12s16s19;s2s10s18s24s25s26;s9s14s23;s8s11s16s18s22s24s26s27;s15s16s17s23s28s29;s9s20s22s24s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.620">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01833"
                           xFract="0.00253089"
                           y3="0.10304"
                           yFract="0.01422708"
                           z3="7.2425"
                           zFract="0.99999669"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11406"
                           xFract="0.98226254"
                           y3="1.89019"
                           yFract="0.26098498"
                           z3="1.78991"
                           zFract="0.24713898"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80083"
                           xFract="0.24864674"
                           y3="0.08135"
                           yFract="0.01123227"
                           z3="1.82814"
                           zFract="0.25241753"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64294"
                           xFract="0.22684633"
                           y3="1.81829"
                           yFract="0.2510575"
                           z3="7.17598"
                           zFract="0.99081204"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08545"
                           xFract="0.01179837"
                           y3="0.16376"
                           yFract="0.0226109"
                           z3="3.59159"
                           zFract="0.49590309"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0706"
                           xFract="0.00974798"
                           y3="1.75025"
                           yFract="0.24166299"
                           z3="5.50606"
                           zFract="0.76024049"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82332"
                           xFract="0.25175201"
                           y3="0.02791"
                           yFract="0.00385363"
                           z3="5.41536"
                           zFract="0.74771723"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84083"
                           xFract="0.25416968"
                           y3="1.83631"
                           yFract="0.25354559"
                           z3="3.5730"
                           zFract="0.4933363"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21755"
                           xFract="0.99655175"
                           y3="3.62501"
                           yFract="0.5005175"
                           z3="7.20649"
                           zFract="0.99502466"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18598"
                           xFract="0.99219278"
                           y3="5.35796"
                           yFract="0.73979182"
                           z3="1.83914"
                           zFract="0.25393633"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87487"
                           xFract="0.2588697"
                           y3="3.56991"
                           yFract="0.49290965"
                           z3="1.69013"
                           zFract="0.23336202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82474"
                           xFract="0.25194808"
                           y3="5.43386"
                           yFract="0.75027159"
                           z3="0.1195"
                           zFract="0.01649977"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04871"
                           xFract="0.00672556"
                           y3="3.59436"
                           yFract="0.49628555"
                           z3="3.72304"
                           zFract="0.51405284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22421"
                           xFract="0.99747132"
                           y3="5.56047"
                           yFract="0.76775307"
                           z3="5.51348"
                           zFract="0.761265"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77239"
                           xFract="0.24471993"
                           y3="3.73877"
                           yFract="0.51622473"
                           z3="5.59921"
                           zFract="0.77310203"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82248"
                           xFract="0.25163603"
                           y3="5.43935"
                           yFract="0.75102961"
                           z3="3.56994"
                           zFract="0.4929138"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.41893"
                           xFract="0.47206333"
                           y3="7.06247"
                           yFract="0.97513933"
                           z3="7.18128"
                           zFract="0.99154383"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65384"
                           xFract="0.50449816"
                           y3="1.76917"
                           yFract="0.24427534"
                           z3="1.71535"
                           zFract="0.23684423"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.63007"
                           xFract="0.77736297"
                           y3="7.17285"
                           yFract="0.99037987"
                           z3="1.69149"
                           zFract="0.2335498"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35509"
                           xFract="0.73939555"
                           y3="1.85255"
                           yFract="0.2557879"
                           z3="7.21041"
                           zFract="0.99556591"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55984"
                           xFract="0.49151925"
                           y3="0.06451"
                           yFract="0.00890712"
                           z3="3.66056"
                           zFract="0.50542601"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53827"
                           xFract="0.48854101"
                           y3="1.87534"
                           yFract="0.25893459"
                           z3="5.39793"
                           zFract="0.74531061"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43157"
                           xFract="0.7499554"
                           y3="7.15709"
                           yFract="0.98820384"
                           z3="5.53617"
                           zFract="0.76439788"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4745"
                           xFract="0.75588289"
                           y3="1.75962"
                           yFract="0.24295674"
                           z3="3.66766"
                           zFract="0.50640633"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61144"
                           xFract="0.49864384"
                           y3="3.52947"
                           yFract="0.48732597"
                           z3="0.00972"
                           zFract="0.00134207"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6681"
                           xFract="0.50646708"
                           y3="5.54446"
                           yFract="0.76554251"
                           z3="1.89007"
                           zFract="0.26096841"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40899"
                           xFract="0.7468377"
                           y3="3.6204"
                           yFract="0.49988098"
                           z3="1.87046"
                           zFract="0.25826079"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.55562"
                           xFract="0.76708341"
                           y3="5.39893"
                           yFract="0.74544869"
                           z3="7.22822"
                           zFract="0.998025"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61238"
                           xFract="0.49877363"
                           y3="3.57593"
                           yFract="0.49374086"
                           z3="3.51567"
                           zFract="0.48542055"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71868"
                           xFract="0.51345084"
                           y3="5.32306"
                           yFract="0.73497306"
                           z3="5.38791"
                           zFract="0.74392712"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44408"
                           xFract="0.7516827"
                           y3="3.49543"
                           yFract="0.48262595"
                           z3="5.41455"
                           zFract="0.74760539"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43171"
                           xFract="0.74997473"
                           y3="5.44582"
                           yFract="0.75192295"
                           z3="3.60451"
                           zFract="0.49768699"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
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                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4s5;s1s4s5s6;s3s5s6s7;;;s8;s11;s6s8;s9;s4s6s13;s11s13s15;;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s11s12s18;s11s12s16s19;s2s10s18s24s25s26;s9s14s23;s8s11s16s18s22s24s26s27;s15s16s17s23s28s29;s9s20s22s24s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.621">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02743"
                           xFract="0.00378735"
                           y3="0.10515"
                           yFract="0.01451842"
                           z3="7.23681"
                           zFract="0.99921105"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11688"
                           xFract="0.9826519"
                           y3="1.90918"
                           yFract="0.263607"
                           z3="1.77756"
                           zFract="0.24543377"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80211"
                           xFract="0.24882348"
                           y3="0.08143"
                           yFract="0.01124332"
                           z3="1.81724"
                           zFract="0.25091253"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64307"
                           xFract="0.22686428"
                           y3="1.80519"
                           yFract="0.24924874"
                           z3="7.1840"
                           zFract="0.99191939"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09001"
                           xFract="0.01242799"
                           y3="0.1657"
                           yFract="0.02287876"
                           z3="3.58909"
                           zFract="0.4955579"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07225"
                           xFract="0.0099758"
                           y3="1.74808"
                           yFract="0.24136337"
                           z3="5.49805"
                           zFract="0.75913452"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82395"
                           xFract="0.251839"
                           y3="0.0155"
                           yFract="0.00214014"
                           z3="5.4216"
                           zFract="0.74857881"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84018"
                           xFract="0.25407993"
                           y3="1.84156"
                           yFract="0.25427047"
                           z3="3.56905"
                           zFract="0.49279091"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21709"
                           xFract="0.99648824"
                           y3="3.62829"
                           yFract="0.50097038"
                           z3="7.20009"
                           zFract="0.99414099"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18689"
                           xFract="0.99231842"
                           y3="5.34682"
                           yFract="0.73825368"
                           z3="1.83955"
                           zFract="0.25399295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88231"
                           xFract="0.25989696"
                           y3="3.56671"
                           yFract="0.49246782"
                           z3="1.69575"
                           zFract="0.23413799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81874"
                           xFract="0.25111964"
                           y3="5.44269"
                           yFract="0.75149078"
                           z3="0.12712"
                           zFract="0.01755189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05449"
                           xFract="0.00752362"
                           y3="3.59048"
                           yFract="0.49574982"
                           z3="3.72028"
                           zFract="0.51367175"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22889"
                           xFract="0.99811751"
                           y3="5.56917"
                           yFract="0.7689543"
                           z3="5.51344"
                           zFract="0.76125947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75956"
                           xFract="0.24294845"
                           y3="3.74086"
                           yFract="0.5165133"
                           z3="5.60171"
                           zFract="0.77344721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8209"
                           xFract="0.25141788"
                           y3="5.43985"
                           yFract="0.75109865"
                           z3="3.56722"
                           zFract="0.49253824"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.40593"
                           xFract="0.47026838"
                           y3="7.05305"
                           yFract="0.97383868"
                           z3="7.18051"
                           zFract="0.99143752"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6427"
                           xFract="0.50296002"
                           y3="1.76575"
                           yFract="0.24380313"
                           z3="1.70957"
                           zFract="0.23604616"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.63261"
                           xFract="0.77771368"
                           y3="7.1724"
                           yFract="0.99031774"
                           z3="1.68935"
                           zFract="0.23325432"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36642"
                           xFract="0.74095992"
                           y3="1.85819"
                           yFract="0.25656663"
                           z3="7.21828"
                           zFract="0.99665255"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55968"
                           xFract="0.49149716"
                           y3="0.0614"
                           yFract="0.00847771"
                           z3="3.66786"
                           zFract="0.50643394"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54356"
                           xFract="0.48927142"
                           y3="1.87617"
                           yFract="0.25904919"
                           z3="5.40514"
                           zFract="0.74630612"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42185"
                           xFract="0.74861333"
                           y3="7.15139"
                           yFract="0.98741682"
                           z3="5.52896"
                           zFract="0.76340237"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46798"
                           xFract="0.75498266"
                           y3="1.75326"
                           yFract="0.24207859"
                           z3="3.66854"
                           zFract="0.50652783"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61327"
                           xFract="0.49889652"
                           y3="3.53317"
                           yFract="0.48783684"
                           z3="0.01301"
                           zFract="0.00179634"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67184"
                           xFract="0.50698348"
                           y3="5.5514"
                           yFract="0.76650074"
                           z3="1.89076"
                           zFract="0.26106368"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39809"
                           xFract="0.7453327"
                           y3="3.61895"
                           yFract="0.49968077"
                           z3="1.86975"
                           zFract="0.25816276"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.5453"
                           xFract="0.76565849"
                           y3="5.39936"
                           yFract="0.74550806"
                           z3="7.23172"
                           zFract="0.99850825"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61642"
                           xFract="0.49933145"
                           y3="3.58053"
                           yFract="0.49437599"
                           z3="3.51699"
                           zFract="0.48560281"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.72811"
                           xFract="0.51475287"
                           y3="5.32545"
                           yFract="0.73530305"
                           z3="5.39101"
                           zFract="0.74435514"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44742"
                           xFract="0.75214387"
                           y3="3.48943"
                           yFract="0.48179751"
                           z3="5.41506"
                           zFract="0.74767581"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43442"
                           xFract="0.75034891"
                           y3="5.45125"
                           yFract="0.75267269"
                           z3="3.61037"
                           zFract="0.4984961"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4s5;s1s4s5s6;s3s5s6s7;;;s8;s11;s6s8;s9;s4s6s13;s11s13s15;;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s11s12s18;s11s12s16s19;s2s10s18s24s25s26;s9s14s23;s8s11s16s18s22s24s26s27;s15s16s17s23s28s29;s9s20s22s24s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.622">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03679"
                           xFract="0.00507972"
                           y3="0.10615"
                           yFract="0.01465649"
                           z3="7.23117"
                           zFract="0.99843231"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12066"
                           xFract="0.98317382"
                           y3="1.92877"
                           yFract="0.26631185"
                           z3="1.76505"
                           zFract="0.24370648"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80315"
                           xFract="0.24896707"
                           y3="0.08121"
                           yFract="0.01121294"
                           z3="1.80588"
                           zFract="0.24934401"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64534"
                           xFract="0.22717771"
                           y3="1.79189"
                           yFract="0.24741237"
                           z3="7.19331"
                           zFract="0.99320486"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09413"
                           xFract="0.01299685"
                           y3="0.16639"
                           yFract="0.02297404"
                           z3="3.58666"
                           zFract="0.49522238"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07286"
                           xFract="0.01006003"
                           y3="1.74648"
                           yFract="0.24114245"
                           z3="5.48839"
                           zFract="0.75780073"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8245"
                           xFract="0.25191494"
                           y3="0.0021"
                           yFract="0.00028995"
                           z3="5.42765"
                           zFract="0.74941415"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8394"
                           xFract="0.25397223"
                           y3="1.84757"
                           yFract="0.25510029"
                           z3="3.56518"
                           zFract="0.49225657"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21633"
                           xFract="0.99638331"
                           y3="3.63179"
                           yFract="0.50145364"
                           z3="7.19391"
                           zFract="0.9932877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18884"
                           xFract="0.99258767"
                           y3="5.33527"
                           yFract="0.73665893"
                           z3="1.84018"
                           zFract="0.25407993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8893"
                           xFract="0.2608621"
                           y3="3.56364"
                           yFract="0.49204393"
                           z3="1.70248"
                           zFract="0.23506722"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81157"
                           xFract="0.25012965"
                           y3="5.45125"
                           yFract="0.75267269"
                           z3="0.1347"
                           zFract="0.01859849"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06041"
                           xFract="0.00834101"
                           y3="3.58679"
                           yFract="0.49524033"
                           z3="3.71711"
                           zFract="0.51323406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23435"
                           xFract="0.99887139"
                           y3="5.57734"
                           yFract="0.77008236"
                           z3="5.51236"
                           zFract="0.76111035"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74672"
                           xFract="0.24117559"
                           y3="3.74279"
                           yFract="0.51677979"
                           z3="5.60293"
                           zFract="0.77361566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81902"
                           xFract="0.2511583"
                           y3="5.44017"
                           yFract="0.75114283"
                           z3="3.56478"
                           zFract="0.49220134"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.39472"
                           xFract="0.46872057"
                           y3="7.04505"
                           yFract="0.97273409"
                           z3="7.17993"
                           zFract="0.99135743"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63129"
                           xFract="0.5013846"
                           y3="1.76159"
                           yFract="0.24322874"
                           z3="1.70409"
                           zFract="0.23528952"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.63357"
                           xFract="0.77784623"
                           y3="7.17265"
                           yFract="0.99035226"
                           z3="1.68802"
                           zFract="0.23307068"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37849"
                           xFract="0.74262647"
                           y3="1.86317"
                           yFract="0.25725424"
                           z3="7.22638"
                           zFract="0.99777094"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5603"
                           xFract="0.49158277"
                           y3="0.05789"
                           yFract="0.00799307"
                           z3="3.67526"
                           zFract="0.50745569"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54919"
                           xFract="0.49004877"
                           y3="1.87663"
                           yFract="0.25911271"
                           z3="5.4129"
                           zFract="0.74737757"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41124"
                           xFract="0.74714837"
                           y3="7.14666"
                           yFract="0.98676373"
                           z3="5.5209"
                           zFract="0.7622895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46074"
                           xFract="0.753983"
                           y3="1.74657"
                           yFract="0.24115488"
                           z3="3.66922"
                           zFract="0.50662172"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61546"
                           xFract="0.4991989"
                           y3="3.5381"
                           yFract="0.48851754"
                           z3="0.01623"
                           zFract="0.00224093"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67567"
                           xFract="0.5075123"
                           y3="5.55809"
                           yFract="0.76742445"
                           z3="1.89094"
                           zFract="0.26108854"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38677"
                           xFract="0.74376971"
                           y3="3.61761"
                           yFract="0.49949576"
                           z3="1.86867"
                           zFract="0.25801364"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53332"
                           xFract="0.76400437"
                           y3="5.39953"
                           yFract="0.74553153"
                           z3="7.2356"
                           zFract="0.99904398"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62048"
                           xFract="0.49989203"
                           y3="3.5855"
                           yFract="0.49506222"
                           z3="3.51905"
                           zFract="0.48588724"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.73718"
                           xFract="0.51600519"
                           y3="5.3280"
                           yFract="0.73565514"
                           z3="5.39432"
                           zFract="0.74481217"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4509"
                           xFract="0.75262436"
                           y3="3.48417"
                           yFract="0.48107124"
                           z3="5.41537"
                           zFract="0.74771861"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4377"
                           xFract="0.75080179"
                           y3="5.45704"
                           yFract="0.75347213"
                           z3="3.61681"
                           zFract="0.4993853"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4s5;s1s4s5s6;s3s5s6s7;;;s8;s11;s6s8;s9;s4s6s13;s11s13s15;;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s14s17;s2s18s21s22;s11s12s18;s11s12s16s19;s2s10s18s24s25s26;s9s14s23;s8s11s16s18s22s24s26s27;s15s16s17s23s28s29;s9s20s22s24s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.623">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04615"
                           xFract="0.00637209"
                           y3="0.10594"
                           yFract="0.0146275"
                           z3="7.22566"
                           zFract="0.99767153"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12538"
                           xFract="0.98382553"
                           y3="1.94873"
                           yFract="0.2690678"
                           z3="1.75256"
                           zFract="0.24198194"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80387"
                           xFract="0.24906649"
                           y3="0.08068"
                           yFract="0.01113976"
                           z3="1.79431"
                           zFract="0.2477465"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64978"
                           xFract="0.22779075"
                           y3="1.77865"
                           yFract="0.24558427"
                           z3="7.20371"
                           zFract="0.99464082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09778"
                           xFract="0.01350082"
                           y3="0.16581"
                           yFract="0.02289395"
                           z3="3.58424"
                           zFract="0.49488825"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07246"
                           xFract="0.0100048"
                           y3="1.74546"
                           yFract="0.24100162"
                           z3="5.47718"
                           zFract="0.75625293"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82499"
                           xFract="0.2519826"
                           y3="7.23037"
                           yFract="0.99832186"
                           z3="5.43334"
                           zFract="0.75019979"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83855"
                           xFract="0.25385487"
                           y3="1.85421"
                           yFract="0.2560171"
                           z3="3.56144"
                           zFract="0.49174017"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21527"
                           xFract="0.99623695"
                           y3="3.63553"
                           yFract="0.50197003"
                           z3="7.18802"
                           zFract="0.99247445"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19177"
                           xFract="0.99299222"
                           y3="5.32339"
                           yFract="0.73501862"
                           z3="1.84102"
                           zFract="0.25419591"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89579"
                           xFract="0.26175819"
                           y3="3.56079"
                           yFract="0.49165042"
                           z3="1.71025"
                           zFract="0.23614005"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80315"
                           xFract="0.24896707"
                           y3="5.45926"
                           yFract="0.75377866"
                           z3="0.1422"
                           zFract="0.01963404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06636"
                           xFract="0.00916255"
                           y3="3.58335"
                           yFract="0.49476536"
                           z3="3.71354"
                           zFract="0.51274114"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24045"
                           xFract="0.99971364"
                           y3="5.58487"
                           yFract="0.77112206"
                           z3="5.51027"
                           zFract="0.76082178"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73407"
                           xFract="0.23942896"
                           y3="3.74454"
                           yFract="0.51702141"
                           z3="5.60286"
                           zFract="0.773606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81686"
                           xFract="0.25086006"
                           y3="5.44031"
                           yFract="0.75116216"
                           z3="3.56264"
                           zFract="0.49190586"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.38558"
                           xFract="0.46745858"
                           y3="7.03863"
                           yFract="0.97184766"
                           z3="7.17955"
                           zFract="0.99130496"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61972"
                           xFract="0.49978709"
                           y3="1.75668"
                           yFract="0.2425508"
                           z3="1.69894"
                           zFract="0.23457844"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.63302"
                           xFract="0.77777029"
                           y3="7.17363"
                           yFract="0.99048757"
                           z3="1.68753"
                           zFract="0.23300302"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39118"
                           xFract="0.74437862"
                           y3="1.86741"
                           yFract="0.25783967"
                           z3="7.23464"
                           zFract="0.99891143"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56167"
                           xFract="0.49177193"
                           y3="0.05403"
                           yFract="0.00746011"
                           z3="3.68269"
                           zFract="0.50848157"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55508"
                           xFract="0.49086203"
                           y3="1.87671"
                           yFract="0.25912375"
                           z3="5.42116"
                           zFract="0.74851806"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39985"
                           xFract="0.74557571"
                           y3="7.14301"
                           yFract="0.98625976"
                           z3="5.51213"
                           zFract="0.7610786"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45282"
                           xFract="0.75288946"
                           y3="1.73959"
                           yFract="0.24019113"
                           z3="3.66962"
                           zFract="0.50667695"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61793"
                           xFract="0.49953994"
                           y3="3.54426"
                           yFract="0.48936807"
                           z3="0.01931"
                           zFract="0.0026662"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67957"
                           xFract="0.50805078"
                           y3="5.56446"
                           yFract="0.76830398"
                           z3="1.89066"
                           zFract="0.26104988"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3751"
                           xFract="0.7421584"
                           y3="3.61641"
                           yFract="0.49933007"
                           z3="1.86722"
                           zFract="0.25781344"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51981"
                           xFract="0.762139"
                           y3="5.39945"
                           yFract="0.74552048"
                           z3="7.23982"
                           zFract="0.99962665"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62451"
                           xFract="0.50044846"
                           y3="3.5908"
                           yFract="0.49579401"
                           z3="3.5219"
                           zFract="0.48628075"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.74574"
                           xFract="0.5171871"
                           y3="5.3306"
                           yFract="0.73601413"
                           z3="5.39784"
                           zFract="0.74529819"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45453"
                           xFract="0.75312557"
                           y3="3.47971"
                           yFract="0.48045543"
                           z3="5.41544"
                           zFract="0.74772828"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44156"
                           xFract="0.75133476"
                           y3="5.4631"
                           yFract="0.75430886"
                           z3="3.62375"
                           zFract="0.50034353"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4s5;;s3s5s6;;;s8;s11;s6s8;s9;s4s6s13;s7s11s13s15;s7;s3s8s11;s10;s9;s3s8s18;s4s8s15s20s21;s14s17;s2s21s22;s11s12s18;s11s12s16s19;s2s10s18s24s25s26;s9s14s23;s8s11s16s18s22s24s26s27;s15s16s17s23s28s29;s9s20s22s24s28s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.624">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05526"
                           xFract="0.00762994"
                           y3="0.10444"
                           yFract="0.01442039"
                           z3="7.22037"
                           zFract="0.99694112"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1310"
                           xFract="0.9846015"
                           y3="1.96885"
                           yFract="0.27184584"
                           z3="1.74031"
                           zFract="0.24029054"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80421"
                           xFract="0.24911343"
                           y3="0.07982"
                           yFract="0.01102102"
                           z3="1.78279"
                           zFract="0.2461559"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65641"
                           xFract="0.22870618"
                           y3="1.76574"
                           yFract="0.24380175"
                           z3="7.21498"
                           zFract="0.99619691"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10094"
                           xFract="0.01393713"
                           y3="0.16398"
                           yFract="0.02264128"
                           z3="3.58176"
                           zFract="0.49454582"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07113"
                           xFract="0.00982116"
                           y3="1.74501"
                           yFract="0.24093948"
                           z3="5.46457"
                           zFract="0.75451182"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82542"
                           xFract="0.25204197"
                           y3="7.21544"
                           yFract="0.99626042"
                           z3="5.43852"
                           zFract="0.75091501"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83771"
                           xFract="0.25373889"
                           y3="1.86136"
                           yFract="0.25700433"
                           z3="3.55792"
                           zFract="0.49125415"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21393"
                           xFract="0.99605193"
                           y3="3.63951"
                           yFract="0.50251956"
                           z3="7.18245"
                           zFract="0.99170538"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19558"
                           xFract="0.99351828"
                           y3="5.31129"
                           yFract="0.73334793"
                           z3="1.84208"
                           zFract="0.25434227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90173"
                           xFract="0.26257835"
                           y3="3.55826"
                           yFract="0.4913011"
                           z3="1.71895"
                           zFract="0.23734129"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79346"
                           xFract="0.24762914"
                           y3="5.46645"
                           yFract="0.7547714"
                           z3="0.14956"
                           zFract="0.02065026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07221"
                           xFract="0.00997028"
                           y3="3.58019"
                           yFract="0.49432905"
                           z3="3.70959"
                           zFract="0.51219575"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00452"
                           xFract="0.00062409"
                           y3="5.59168"
                           yFract="0.77206234"
                           z3="5.50717"
                           zFract="0.76039375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72182"
                           xFract="0.23773756"
                           y3="3.74609"
                           yFract="0.51723543"
                           z3="5.60151"
                           zFract="0.7734196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81448"
                           xFract="0.25053144"
                           y3="5.44025"
                           yFract="0.75115388"
                           z3="3.5608"
                           zFract="0.49165181"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.37882"
                           xFract="0.46652521"
                           y3="7.03397"
                           yFract="0.97120424"
                           z3="7.17935"
                           zFract="0.99127735"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60818"
                           xFract="0.49819372"
                           y3="1.75102"
                           yFract="0.24176931"
                           z3="1.69416"
                           zFract="0.23391845"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.63104"
                           xFract="0.77749691"
                           y3="7.1754"
                           yFract="0.99073196"
                           z3="1.68787"
                           zFract="0.23304997"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40435"
                           xFract="0.74619704"
                           y3="1.87084"
                           yFract="0.25831326"
                           z3="0.00043"
                           zFract="0.00005937"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56369"
                           xFract="0.49205084"
                           y3="0.04987"
                           yFract="0.00688572"
                           z3="3.69008"
                           zFract="0.50950194"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56112"
                           xFract="0.49169599"
                           y3="1.87638"
                           yFract="0.25907819"
                           z3="5.4299"
                           zFract="0.74972482"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38784"
                           xFract="0.74391745"
                           y3="7.14056"
                           yFract="0.98592148"
                           z3="5.50278"
                           zFract="0.75978761"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44433"
                           xFract="0.75171722"
                           y3="1.73236"
                           yFract="0.23919286"
                           z3="3.66966"
                           zFract="0.50668248"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62065"
                           xFract="0.4999155"
                           y3="3.55162"
                           yFract="0.49038429"
                           z3="0.02217"
                           zFract="0.00306109"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68351"
                           xFract="0.50859479"
                           y3="5.57045"
                           yFract="0.76913104"
                           z3="1.88995"
                           zFract="0.26095184"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36318"
                           xFract="0.74051256"
                           y3="3.61538"
                           yFract="0.49918785"
                           z3="1.86546"
                           zFract="0.25757043"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50493"
                           xFract="0.76008447"
                           y3="5.39914"
                           yFract="0.74547768"
                           z3="0.00179"
                           zFract="0.00024715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62846"
                           xFract="0.50099385"
                           y3="3.5964"
                           yFract="0.49656722"
                           z3="3.52561"
                           zFract="0.486793"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.75362"
                           xFract="0.51827512"
                           y3="5.33313"
                           yFract="0.73636346"
                           z3="5.40152"
                           zFract="0.7458063"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45829"
                           xFract="0.75364472"
                           y3="3.47612"
                           yFract="0.47995975"
                           z3="5.41524"
                           zFract="0.74770066"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44605"
                           xFract="0.75195471"
                           y3="5.46938"
                           yFract="0.75517596"
                           z3="3.63107"
                           zFract="0.50135422"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4s5;;s3s5s6;;;s8;s11;s6s8;s7;s4s6s13s14;s7s11s13s14s15;s7;s3s8s11;s10;s2s18;s3s8s18;s4s8s15s21;s17;s2s21s22;s11s12s18s20;s12s16s19;s2s10s18s20s24s25s26;s10s19s25s26s27;s8s11s16s18s22s24s26s27;s15s16s17s23s29;s9s22s24s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.625">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06381"
                           xFract="0.00881046"
                           y3="0.10164"
                           yFract="0.01403378"
                           z3="7.21535"
                           zFract="0.99624799"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13747"
                           xFract="0.98549484"
                           y3="1.98887"
                           yFract="0.27461007"
                           z3="1.7285"
                           zFract="0.23865989"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80411"
                           xFract="0.24909962"
                           y3="0.07861"
                           yFract="0.01085395"
                           z3="1.77161"
                           zFract="0.24461224"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66515"
                           xFract="0.22991294"
                           y3="1.75345"
                           yFract="0.24210482"
                           z3="7.22684"
                           zFract="0.99783446"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1036"
                           xFract="0.01430441"
                           y3="0.16092"
                           yFract="0.02221877"
                           z3="3.57917"
                           zFract="0.49418821"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06899"
                           xFract="0.00952568"
                           y3="1.74508"
                           yFract="0.24094915"
                           z3="5.45077"
                           zFract="0.75260641"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82581"
                           xFract="0.25209582"
                           y3="7.20005"
                           yFract="0.99413547"
                           z3="5.44305"
                           zFract="0.75154049"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83695"
                           xFract="0.25363395"
                           y3="1.86887"
                           yFract="0.25804126"
                           z3="3.55469"
                           zFract="0.49080818"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21231"
                           xFract="0.99582825"
                           y3="3.64374"
                           yFract="0.50310361"
                           z3="7.17727"
                           zFract="0.99099016"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20014"
                           xFract="0.9941479"
                           y3="5.29908"
                           yFract="0.73166206"
                           z3="1.84335"
                           zFract="0.25451762"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90707"
                           xFract="0.26331566"
                           y3="3.55614"
                           yFract="0.49100838"
                           z3="1.72847"
                           zFract="0.23865575"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78253"
                           xFract="0.24612"
                           y3="5.47257"
                           yFract="0.75561641"
                           z3="0.15671"
                           zFract="0.02163748"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07785"
                           xFract="0.01074902"
                           y3="3.57736"
                           yFract="0.4939383"
                           z3="3.70528"
                           zFract="0.51160065"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01142"
                           xFract="0.0015768"
                           y3="5.59767"
                           yFract="0.7728894"
                           z3="5.5031"
                           zFract="0.75983179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71022"
                           xFract="0.23613591"
                           y3="3.7474"
                           yFract="0.5174163"
                           z3="5.5989"
                           zFract="0.77305923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8119"
                           xFract="0.25017522"
                           y3="5.44002"
                           yFract="0.75112212"
                           z3="3.55929"
                           zFract="0.49144331"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.37466"
                           xFract="0.46595082"
                           y3="7.03117"
                           yFract="0.97081763"
                           z3="7.17934"
                           zFract="0.99127597"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59682"
                           xFract="0.49662521"
                           y3="1.74468"
                           yFract="0.24089392"
                           z3="1.68981"
                           zFract="0.23331783"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62777"
                           xFract="0.77704541"
                           y3="7.17796"
                           yFract="0.99108543"
                           z3="1.68904"
                           zFract="0.23321152"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41784"
                           xFract="0.74805965"
                           y3="1.8734"
                           yFract="0.25866673"
                           z3="0.00869"
                           zFract="0.00119986"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56627"
                           xFract="0.49240707"
                           y3="0.04545"
                           yFract="0.00627544"
                           z3="3.69733"
                           zFract="0.51050297"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5672"
                           xFract="0.49253548"
                           y3="1.87566"
                           yFract="0.25897878"
                           z3="5.43904"
                           zFract="0.75098681"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37539"
                           xFract="0.74219844"
                           y3="7.13941"
                           yFract="0.9857627"
                           z3="5.49305"
                           zFract="0.75844416"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43534"
                           xFract="0.75047594"
                           y3="1.72498"
                           yFract="0.23817387"
                           z3="3.66927"
                           zFract="0.50662863"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62354"
                           xFract="0.50031453"
                           y3="3.56011"
                           yFract="0.49155653"
                           z3="0.02476"
                           zFract="0.0034187"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68745"
                           xFract="0.5091388"
                           y3="5.57599"
                           yFract="0.76989596"
                           z3="1.88886"
                           zFract="0.26080134"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3511"
                           xFract="0.73884463"
                           y3="3.61456"
                           yFract="0.49907463"
                           z3="1.86344"
                           zFract="0.25729152"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48888"
                           xFract="0.75786839"
                           y3="5.39862"
                           yFract="0.74540588"
                           z3="0.00649"
                           zFract="0.0008961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63231"
                           xFract="0.50152544"
                           y3="3.60225"
                           yFract="0.49737495"
                           z3="3.5302"
                           zFract="0.48742676"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.76066"
                           xFract="0.51924716"
                           y3="5.33546"
                           yFract="0.73668517"
                           z3="5.40534"
                           zFract="0.74633374"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46215"
                           xFract="0.75417769"
                           y3="3.47347"
                           yFract="0.47959385"
                           z3="5.41474"
                           zFract="0.74763163"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45117"
                           xFract="0.75266164"
                           y3="5.47576"
                           yFract="0.75605687"
                           z3="3.63864"
                           zFract="0.50239944"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4s5;;s3s5s6;;;s8;s11;s6s8;s7;s4s6s13s14;s7s11s13s14s15;s7;s3s8s11;s10;s2s18;s3s8s18;s4s8s15s21;s17;s2s21s22;s11s12s18s20;s12s16s19;s2s10s18s20s24s25s26;s10s19s25s26s27;s8s11s16s18s22s24s26s27;s7s15s16s17s23s29;s9s22s24s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.626">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07154"
                           xFract="0.00987777"
                           y3="0.09756"
                           yFract="0.01347044"
                           z3="7.21067"
                           zFract="0.99560181"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14474"
                           xFract="0.98649863"
                           y3="2.00854"
                           yFract="0.27732597"
                           z3="1.71737"
                           zFract="0.23712314"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8035"
                           xFract="0.2490154"
                           y3="0.07705"
                           yFract="0.01063856"
                           z3="1.7611"
                           zFract="0.24316109"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6759"
                           xFract="0.23139723"
                           y3="1.74206"
                           yFract="0.24053217"
                           z3="7.23897"
                           zFract="0.99950929"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10573"
                           xFract="0.0145985"
                           y3="0.15668"
                           yFract="0.02163334"
                           z3="3.57642"
                           zFract="0.49380851"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06615"
                           xFract="0.00913356"
                           y3="1.74562"
                           yFract="0.24102371"
                           z3="5.43603"
                           zFract="0.75057121"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82619"
                           xFract="0.25214828"
                           y3="7.18442"
                           yFract="0.99197738"
                           z3="5.4468"
                           zFract="0.75205826"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83633"
                           xFract="0.25354835"
                           y3="1.87657"
                           yFract="0.25910442"
                           z3="3.55183"
                           zFract="0.49041329"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21043"
                           xFract="0.99556867"
                           y3="3.64821"
                           yFract="0.5037208"
                           z3="7.17248"
                           zFract="0.99032879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20531"
                           xFract="0.99486174"
                           y3="5.2869"
                           yFract="0.72998032"
                           z3="1.84482"
                           zFract="0.25472059"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91179"
                           xFract="0.26396737"
                           y3="3.55454"
                           yFract="0.49078747"
                           z3="1.73864"
                           zFract="0.24005996"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77044"
                           xFract="0.24445069"
                           y3="5.47742"
                           yFract="0.75628607"
                           z3="0.16357"
                           zFract="0.02258467"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08313"
                           xFract="0.01147804"
                           y3="3.57491"
                           yFract="0.49360002"
                           z3="3.70065"
                           zFract="0.51096137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01842"
                           xFract="0.00254331"
                           y3="5.60274"
                           yFract="0.77358943"
                           z3="5.49812"
                           zFract="0.75914419"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69949"
                           xFract="0.23465438"
                           y3="3.74844"
                           yFract="0.5175599"
                           z3="5.59509"
                           zFract="0.77253317"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80921"
                           xFract="0.2498038"
                           y3="5.43961"
                           yFract="0.75106551"
                           z3="3.55808"
                           zFract="0.49127625"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.37328"
                           xFract="0.46576028"
                           y3="7.03028"
                           yFract="0.97069475"
                           z3="7.1795"
                           zFract="0.99129806"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58585"
                           xFract="0.49511054"
                           y3="1.73769"
                           yFract="0.23992879"
                           z3="1.68591"
                           zFract="0.23277935"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.62332"
                           xFract="0.77643098"
                           y3="7.18131"
                           yFract="0.99154797"
                           z3="1.69101"
                           zFract="0.23348352"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43146"
                           xFract="0.74994021"
                           y3="1.87505"
                           yFract="0.25889455"
                           z3="0.01677"
                           zFract="0.00231549"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5693"
                           xFract="0.49282543"
                           y3="0.04083"
                           yFract="0.00563754"
                           z3="3.70434"
                           zFract="0.51147086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57321"
                           xFract="0.4933653"
                           y3="1.87452"
                           yFract="0.25882137"
                           z3="5.44853"
                           zFract="0.75229713"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36272"
                           xFract="0.74044905"
                           y3="7.13962"
                           yFract="0.98579169"
                           z3="5.48311"
                           zFract="0.75707171"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42597"
                           xFract="0.74918219"
                           y3="1.71751"
                           yFract="0.23714247"
                           z3="3.66838"
                           zFract="0.50650574"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62652"
                           xFract="0.50072599"
                           y3="3.56964"
                           yFract="0.49287237"
                           z3="0.02703"
                           zFract="0.00373212"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69132"
                           xFract="0.50967315"
                           y3="5.58103"
                           yFract="0.77059185"
                           z3="1.88745"
                           zFract="0.26060666"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33898"
                           xFract="0.73717119"
                           y3="3.61396"
                           yFract="0.49899179"
                           z3="1.8612"
                           zFract="0.25698223"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47192"
                           xFract="0.75552666"
                           y3="5.39794"
                           yFract="0.74531199"
                           z3="0.01132"
                           zFract="0.00156299"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6360"
                           xFract="0.50203493"
                           y3="3.60829"
                           yFract="0.49820891"
                           z3="3.5357"
                           zFract="0.48818616"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.7667"
                           xFract="0.52008112"
                           y3="5.33747"
                           yFract="0.73696269"
                           z3="5.40924"
                           zFract="0.74687222"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46608"
                           xFract="0.75472032"
                           y3="3.47179"
                           yFract="0.47936189"
                           z3="5.41394"
                           zFract="0.74752117"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45692"
                           xFract="0.75345556"
                           y3="5.48216"
                           yFract="0.75694054"
                           z3="3.64632"
                           zFract="0.50345984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4s5;;s3s5s6;;;s8;s11;s6s8s11;s7;s4s6s13s14;s7s11s13s14s15;s7;s3s8s11;s10;s2s18;s3s8s18;s4s8s15s21;s17;s2s21s22;s11s12s18s20;s12s16s19;s2s10s18s20s24s25s26;s10s19s25s26s27;s8s11s16s18s22s24s26s27;s7s15s17s23s29;s9s22s24s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.627">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07821"
                           xFract="0.01079872"
                           y3="0.09227"
                           yFract="0.01274003"
                           z3="7.20637"
                           zFract="0.99500809"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15273"
                           xFract="0.98760184"
                           y3="2.02759"
                           yFract="0.27995627"
                           z3="1.70712"
                           zFract="0.23570788"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80234"
                           xFract="0.24885523"
                           y3="0.0751"
                           yFract="0.01036931"
                           z3="1.75154"
                           zFract="0.2418411"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68851"
                           xFract="0.23313834"
                           y3="1.73182"
                           yFract="0.2391183"
                           z3="0.00851"
                           zFract="0.001175"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10734"
                           xFract="0.0148208"
                           y3="0.15133"
                           yFract="0.02089465"
                           z3="3.57347"
                           zFract="0.4934012"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06274"
                           xFract="0.00866273"
                           y3="1.74657"
                           yFract="0.24115488"
                           z3="5.42062"
                           zFract="0.7484435"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82661"
                           xFract="0.25220628"
                           y3="7.16878"
                           yFract="0.98981791"
                           z3="5.44967"
                           zFract="0.75245453"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83592"
                           xFract="0.25349174"
                           y3="1.88428"
                           yFract="0.26016897"
                           z3="3.54942"
                           zFract="0.49008053"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2083"
                           xFract="0.99527458"
                           y3="3.65293"
                           yFract="0.50437251"
                           z3="7.16811"
                           zFract="0.98972541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21091"
                           xFract="0.99563495"
                           y3="5.2749"
                           yFract="0.72832344"
                           z3="1.84648"
                           zFract="0.25494979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9159"
                           xFract="0.26453485"
                           y3="3.55355"
                           yFract="0.49065077"
                           z3="1.74932"
                           zFract="0.24153458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75737"
                           xFract="0.24264607"
                           y3="5.48083"
                           yFract="0.7567569"
                           z3="0.17005"
                           zFract="0.02347938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08794"
                           xFract="0.01214218"
                           y3="3.57289"
                           yFract="0.49332111"
                           z3="3.69571"
                           zFract="0.51027929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02528"
                           xFract="0.0034905"
                           y3="5.60683"
                           yFract="0.77415415"
                           z3="5.4923"
                           zFract="0.7583406"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68984"
                           xFract="0.23332197"
                           y3="3.74916"
                           yFract="0.51765931"
                           z3="5.59014"
                           zFract="0.7718497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80645"
                           xFract="0.24942272"
                           y3="5.43905"
                           yFract="0.75098819"
                           z3="3.55719"
                           zFract="0.49115336"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.37476"
                           xFract="0.46596463"
                           y3="7.0313"
                           yFract="0.97083558"
                           z3="7.17983"
                           zFract="0.99134363"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57546"
                           xFract="0.49367596"
                           y3="1.73016"
                           yFract="0.23888909"
                           z3="1.68252"
                           zFract="0.23231128"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.61784"
                           xFract="0.77567434"
                           y3="7.18544"
                           yFract="0.99211822"
                           z3="1.69373"
                           zFract="0.23385908"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44502"
                           xFract="0.75181249"
                           y3="1.87577"
                           yFract="0.25899396"
                           z3="0.02455"
                           zFract="0.0033897"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57265"
                           xFract="0.49328798"
                           y3="0.03607"
                           yFract="0.00498031"
                           z3="3.7110"
                           zFract="0.51239043"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57906"
                           xFract="0.49417303"
                           y3="1.8730"
                           yFract="0.2586115"
                           z3="5.45829"
                           zFract="0.75364472"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35007"
                           xFract="0.73870242"
                           y3="7.14125"
                           yFract="0.98601675"
                           z3="5.47319"
                           zFract="0.75570202"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41634"
                           xFract="0.74785254"
                           y3="1.71007"
                           yFract="0.2361152"
                           z3="3.66693"
                           zFract="0.50630554"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62951"
                           xFract="0.50113883"
                           y3="3.58009"
                           yFract="0.49431524"
                           z3="0.02893"
                           zFract="0.00399446"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69508"
                           xFract="0.5101923"
                           y3="5.5855"
                           yFract="0.77120904"
                           z3="1.88578"
                           zFract="0.26037608"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32696"
                           xFract="0.73551154"
                           y3="3.6136"
                           yFract="0.49894208"
                           z3="1.85881"
                           zFract="0.25665224"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4543"
                           xFract="0.75309381"
                           y3="5.39715"
                           yFract="0.74520292"
                           z3="0.01623"
                           zFract="0.00224093"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6395"
                           xFract="0.50251818"
                           y3="3.61447"
                           yFract="0.49906221"
                           z3="3.54213"
                           zFract="0.48907397"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.77158"
                           xFract="0.52075492"
                           y3="5.33906"
                           yFract="0.73718223"
                           z3="5.41318"
                           zFract="0.74741623"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47006"
                           xFract="0.75526985"
                           y3="3.47111"
                           yFract="0.479268"
                           z3="5.41281"
                           zFract="0.74736515"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46327"
                           xFract="0.75433233"
                           y3="5.48847"
                           yFract="0.75781178"
                           z3="3.65394"
                           zFract="0.50451196"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8;s11;s6s8s11;s7;s6s13s14;s7s11s13s14s15;s7;s3s4s8s11;s10;s2s18;s3s8s18;s8s15s21;s17;s2s21s22;s4s11s12s18s20;s12s16s19;s2s10s18s20s24s25s26;s10s19s25s26s27;s8s11s16s18s22s24s26s27;s7s15s17s23s29;s9s22s24s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.628">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08359"
                           xFract="0.01154156"
                           y3="0.0859"
                           yFract="0.01186051"
                           z3="7.2025"
                           zFract="0.99447375"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16136"
                           xFract="0.98879341"
                           y3="2.04576"
                           yFract="0.28246506"
                           z3="1.69796"
                           zFract="0.23444313"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80061"
                           xFract="0.24861637"
                           y3="0.07273"
                           yFract="0.01004208"
                           z3="1.74321"
                           zFract="0.24069095"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70274"
                           xFract="0.23510312"
                           y3="1.72293"
                           yFract="0.23789082"
                           z3="0.02018"
                           zFract="0.00278632"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10843"
                           xFract="0.0149713"
                           y3="0.14494"
                           yFract="0.02001236"
                           z3="3.57027"
                           zFract="0.49295936"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05889"
                           xFract="0.00813114"
                           y3="1.74784"
                           yFract="0.24133023"
                           z3="5.40484"
                           zFract="0.7462647"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8271"
                           xFract="0.25227393"
                           y3="7.15339"
                           yFract="0.98769296"
                           z3="5.45159"
                           zFract="0.75271963"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83578"
                           xFract="0.25347241"
                           y3="1.89179"
                           yFract="0.2612059"
                           z3="3.54754"
                           zFract="0.48982095"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20596"
                           xFract="0.99495148"
                           y3="3.65787"
                           yFract="0.50505459"
                           z3="7.16416"
                           zFract="0.98918002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21676"
                           xFract="0.99644268"
                           y3="5.26322"
                           yFract="0.72671074"
                           z3="1.8483"
                           zFract="0.25520109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91941"
                           xFract="0.26501949"
                           y3="3.55327"
                           yFract="0.49061211"
                           z3="1.76032"
                           zFract="0.24305339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74353"
                           xFract="0.24073514"
                           y3="5.48271"
                           yFract="0.75701648"
                           z3="0.17603"
                           zFract="0.02430506"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09212"
                           xFract="0.01271932"
                           y3="3.57133"
                           yFract="0.49310572"
                           z3="3.69053"
                           zFract="0.50956407"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03179"
                           xFract="0.00438935"
                           y3="5.60986"
                           yFract="0.77457251"
                           z3="5.4857"
                           zFract="0.75742932"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68144"
                           xFract="0.23216216"
                           y3="3.74954"
                           yFract="0.51771178"
                           z3="5.58413"
                           zFract="0.77101988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80372"
                           xFract="0.24904577"
                           y3="5.43835"
                           yFract="0.75089154"
                           z3="3.5566"
                           zFract="0.4910719"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.37913"
                           xFract="0.46656801"
                           y3="7.03417"
                           yFract="0.97123185"
                           z3="7.18031"
                           zFract="0.9914099"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56585"
                           xFract="0.49234908"
                           y3="1.72219"
                           yFract="0.23778865"
                           z3="1.67967"
                           zFract="0.23191777"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.6115"
                           xFract="0.77479895"
                           y3="7.19031"
                           yFract="0.99279063"
                           z3="1.69717"
                           zFract="0.23433405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45832"
                           xFract="0.75364887"
                           y3="1.87554"
                           yFract="0.25896221"
                           z3="0.03189"
                           zFract="0.00440316"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57618"
                           xFract="0.49377537"
                           y3="0.03122"
                           yFract="0.00431065"
                           z3="3.7172"
                           zFract="0.51324649"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58466"
                           xFract="0.49494624"
                           y3="1.87111"
                           yFract="0.25835054"
                           z3="5.46825"
                           zFract="0.75501994"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33766"
                           xFract="0.73698893"
                           y3="7.14431"
                           yFract="0.98643926"
                           z3="5.46349"
                           zFract="0.75436271"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40656"
                           xFract="0.74650219"
                           y3="1.70278"
                           yFract="0.23510864"
                           z3="3.66489"
                           zFract="0.50602387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63242"
                           xFract="0.50154062"
                           y3="3.59132"
                           yFract="0.49586581"
                           z3="0.03045"
                           zFract="0.00420434"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69864"
                           xFract="0.51068384"
                           y3="5.58937"
                           yFract="0.77174339"
                           z3="1.88395"
                           zFract="0.2601234"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31517"
                           xFract="0.73388366"
                           y3="3.61346"
                           yFract="0.49892275"
                           z3="1.85633"
                           zFract="0.25630982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43632"
                           xFract="0.75061125"
                           y3="5.39629"
                           yFract="0.74508417"
                           z3="0.02113"
                           zFract="0.00291749"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64279"
                           xFract="0.50297244"
                           y3="3.62073"
                           yFract="0.49992654"
                           z3="3.54947"
                           zFract="0.49008743"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.77519"
                           xFract="0.52125336"
                           y3="5.34013"
                           yFract="0.73732997"
                           z3="5.4171"
                           zFract="0.74795748"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47404"
                           xFract="0.75581938"
                           y3="3.47142"
                           yFract="0.4793108"
                           z3="5.41135"
                           zFract="0.74716356"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4702"
                           xFract="0.75528918"
                           y3="5.49457"
                           yFract="0.75865403"
                           z3="3.66135"
                           zFract="0.50553509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8;s11;s6s8s11;s7;s6s13s14;s7s11s13s14s15;s7;s3s4s8s11;s10;s2s18;s3s8s18;s8s15s21;s17;s2s21s22;s4s11s12s18s20;s12s16s19;s2s10s18s20s24s25s26;s10s19s25s26s27;s8s11s16s18s22s24s26s27;s7s15s17s23s29;s9s22s24s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.629">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08755"
                           xFract="0.01208833"
                           y3="0.0786"
                           yFract="0.01085257"
                           z3="7.19906"
                           zFract="0.99399878"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17055"
                           xFract="0.9900623"
                           y3="2.06285"
                           yFract="0.28482474"
                           z3="1.69003"
                           zFract="0.23334821"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79827"
                           xFract="0.24829327"
                           y3="0.06992"
                           yFract="0.00965409"
                           z3="1.73636"
                           zFract="0.23974515"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71835"
                           xFract="0.23725845"
                           y3="1.71559"
                           yFract="0.23687736"
                           z3="0.03111"
                           zFract="0.00429546"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10901"
                           xFract="0.01505138"
                           y3="0.13762"
                           yFract="0.01900166"
                           z3="3.56682"
                           zFract="0.49248301"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05473"
                           xFract="0.00755676"
                           y3="1.74935"
                           yFract="0.24153872"
                           z3="5.38898"
                           zFract="0.74407486"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82774"
                           xFract="0.2523623"
                           y3="7.13849"
                           yFract="0.98563567"
                           z3="5.45254"
                           zFract="0.7528508"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83595"
                           xFract="0.25349588"
                           y3="1.89893"
                           yFract="0.26219174"
                           z3="3.54625"
                           zFract="0.48964284"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20342"
                           xFract="0.99460078"
                           y3="3.66303"
                           yFract="0.50576705"
                           z3="7.16061"
                           zFract="0.98868985"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22266"
                           xFract="0.99725731"
                           y3="5.2520"
                           yFract="0.72516156"
                           z3="1.8503"
                           zFract="0.25547723"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92238"
                           xFract="0.26542957"
                           y3="3.55376"
                           yFract="0.49067977"
                           z3="1.77148"
                           zFract="0.24459429"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72919"
                           xFract="0.23875516"
                           y3="5.48301"
                           yFract="0.7570579"
                           z3="0.18143"
                           zFract="0.02505066"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09558"
                           xFract="0.01319706"
                           y3="3.57026"
                           yFract="0.49295798"
                           z3="3.68514"
                           zFract="0.50881985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03772"
                           xFract="0.00520813"
                           y3="5.61178"
                           yFract="0.77483761"
                           z3="5.47842"
                           zFract="0.75642414"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67445"
                           xFract="0.23119702"
                           y3="3.74953"
                           yFract="0.5177104"
                           z3="5.57716"
                           zFract="0.77005751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80107"
                           xFract="0.24867988"
                           y3="5.43753"
                           yFract="0.75077832"
                           z3="3.55629"
                           zFract="0.49102909"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.38627"
                           xFract="0.46755385"
                           y3="7.03876"
                           yFract="0.97186561"
                           z3="7.18093"
                           zFract="0.99149551"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55721"
                           xFract="0.49115612"
                           y3="1.71391"
                           yFract="0.2366454"
                           z3="1.67742"
                           zFract="0.2316071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.60446"
                           xFract="0.77382691"
                           y3="7.19586"
                           yFract="0.99355694"
                           z3="1.70126"
                           zFract="0.23489877"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47118"
                           xFract="0.75542449"
                           y3="1.87438"
                           yFract="0.25880204"
                           z3="0.03866"
                           zFract="0.00533792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57975"
                           xFract="0.4942683"
                           y3="0.02633"
                           yFract="0.00363547"
                           z3="3.72284"
                           zFract="0.51402522"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58992"
                           xFract="0.4956725"
                           y3="1.86888"
                           yFract="0.25804264"
                           z3="5.47835"
                           zFract="0.75641448"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32576"
                           xFract="0.73534585"
                           y3="7.1488"
                           yFract="0.98705921"
                           z3="5.45421"
                           zFract="0.75308138"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39675"
                           xFract="0.74514769"
                           y3="1.69575"
                           yFract="0.23413799"
                           z3="3.66222"
                           zFract="0.50565521"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63515"
                           xFract="0.50191756"
                           y3="3.60315"
                           yFract="0.49749921"
                           z3="0.03155"
                           zFract="0.00435622"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70195"
                           xFract="0.51114087"
                           y3="5.5926"
                           yFract="0.77218936"
                           z3="1.88201"
                           zFract="0.25985554"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30374"
                           xFract="0.73230548"
                           y3="3.61354"
                           yFract="0.4989338"
                           z3="1.85383"
                           zFract="0.25596463"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41827"
                           xFract="0.74811903"
                           y3="5.39545"
                           yFract="0.74496819"
                           z3="0.02598"
                           zFract="0.00358715"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64583"
                           xFract="0.50339219"
                           y3="3.62701"
                           yFract="0.50079365"
                           z3="3.55768"
                           zFract="0.49122102"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.77742"
                           xFract="0.52156127"
                           y3="5.34062"
                           yFract="0.73739763"
                           z3="5.42095"
                           zFract="0.74848906"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47797"
                           xFract="0.75636201"
                           y3="3.47272"
                           yFract="0.4794903"
                           z3="5.40957"
                           zFract="0.74691779"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47764"
                           xFract="0.75631644"
                           y3="5.50035"
                           yFract="0.75945209"
                           z3="3.66842"
                           zFract="0.50651127"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8;s11;s6s8s11;s7;s6s13s14;s7s11s13s14s15;s7;s3s4s8s11;s10;s2s18;s3s8s18;s8s15s21;s17;s2s21s22;s11s12s18s20;s12s16s19;s2s10s18s20s24s25s26;s10s19s25s26s27;s8s11s16s18s22s24s26s27;s7s15s17s23s29;s9s22s24s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.630">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08996"
                           xFract="0.01242108"
                           y3="0.07055"
                           yFract="0.00974108"
                           z3="7.19608"
                           zFract="0.99358732"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1802"
                           xFract="0.99139471"
                           y3="2.07865"
                           yFract="0.2870063"
                           z3="1.68349"
                           zFract="0.23244521"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79533"
                           xFract="0.24788734"
                           y3="0.06661"
                           yFract="0.00919707"
                           z3="1.73118"
                           zFract="0.23902993"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73502"
                           xFract="0.23956013"
                           y3="1.7099"
                           yFract="0.23609173"
                           z3="0.04102"
                           zFract="0.00566377"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.1091"
                           xFract="0.01506381"
                           y3="0.12948"
                           yFract="0.01787775"
                           z3="3.5631"
                           zFract="0.49196937"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05035"
                           xFract="0.006952"
                           y3="1.75101"
                           yFract="0.24176793"
                           z3="5.37329"
                           zFract="0.74190848"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82859"
                           xFract="0.25247966"
                           y3="7.12429"
                           yFract="0.98367503"
                           z3="5.45253"
                           zFract="0.75284942"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83649"
                           xFract="0.25357044"
                           y3="1.90552"
                           yFract="0.26310165"
                           z3="3.54562"
                           zFract="0.48955585"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20071"
                           xFract="0.9942266"
                           y3="3.66839"
                           yFract="0.50650712"
                           z3="7.15743"
                           zFract="0.98825078"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22841"
                           xFract="0.99805123"
                           y3="5.24138"
                           yFract="0.72369522"
                           z3="1.85244"
                           zFract="0.25577271"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92486"
                           xFract="0.26577199"
                           y3="3.55508"
                           yFract="0.49086203"
                           z3="1.78264"
                           zFract="0.24613519"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71465"
                           xFract="0.23674758"
                           y3="5.48177"
                           yFract="0.75688669"
                           z3="0.18613"
                           zFract="0.0256996"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09819"
                           xFract="0.01355743"
                           y3="3.56971"
                           yFract="0.49288204"
                           z3="3.6796"
                           zFract="0.50805493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04288"
                           xFract="0.00592059"
                           y3="5.61255"
                           yFract="0.77494393"
                           z3="5.47055"
                           zFract="0.7553375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66898"
                           xFract="0.23044176"
                           y3="3.74912"
                           yFract="0.51765379"
                           z3="5.56933"
                           zFract="0.7689764"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79859"
                           xFract="0.24833746"
                           y3="5.43662"
                           yFract="0.75065267"
                           z3="3.55625"
                           zFract="0.49102357"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.39605"
                           xFract="0.46890421"
                           y3="7.04492"
                           yFract="0.97271614"
                           z3="7.18167"
                           zFract="0.99159768"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54972"
                           xFract="0.49012195"
                           y3="1.70544"
                           yFract="0.23547592"
                           z3="1.67582"
                           zFract="0.23138619"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.59686"
                           xFract="0.77277756"
                           y3="7.20203"
                           yFract="0.99440886"
                           z3="1.70594"
                           zFract="0.23554496"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48342"
                           xFract="0.75711451"
                           y3="1.87232"
                           yFract="0.25851761"
                           z3="0.04475"
                           zFract="0.00617879"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5832"
                           xFract="0.49474465"
                           y3="0.02144"
                           yFract="0.00296029"
                           z3="3.72781"
                           zFract="0.51471145"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59479"
                           xFract="0.49634492"
                           y3="1.86637"
                           yFract="0.25769607"
                           z3="5.48849"
                           zFract="0.75781454"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.31457"
                           xFract="0.73380081"
                           y3="7.15467"
                           yFract="0.9878697"
                           z3="5.44555"
                           zFract="0.75188567"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38702"
                           xFract="0.74380423"
                           y3="1.68908"
                           yFract="0.23321704"
                           z3="3.65889"
                           zFract="0.50519543"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6376"
                           xFract="0.50225584"
                           y3="3.61539"
                           yFract="0.49918923"
                           z3="0.03223"
                           zFract="0.00445011"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70493"
                           xFract="0.51155233"
                           y3="5.59514"
                           yFract="0.77254007"
                           z3="1.88006"
                           zFract="0.2595863"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29279"
                           xFract="0.73079357"
                           y3="3.61382"
                           yFract="0.49897246"
                           z3="1.85137"
                           zFract="0.25562497"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40045"
                           xFract="0.74565856"
                           y3="5.39467"
                           yFract="0.74486049"
                           z3="0.03071"
                           zFract="0.00424023"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64861"
                           xFract="0.50377603"
                           y3="3.63325"
                           yFract="0.50165522"
                           z3="3.56674"
                           zFract="0.49247196"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.77821"
                           xFract="0.52167035"
                           y3="5.34049"
                           yFract="0.73737968"
                           z3="5.42467"
                           zFract="0.7490027"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48181"
                           xFract="0.75689221"
                           y3="3.47498"
                           yFract="0.47980235"
                           z3="5.40748"
                           zFract="0.74662921"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48553"
                           xFract="0.75740584"
                           y3="5.50574"
                           yFract="0.76019631"
                           z3="3.67499"
                           zFract="0.50741841"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8;s11;s6s8s11;s7;s6s13s14;s7s11s13s14s15;s7;s3s4s8s11;s10;s2s18;s3s8s18;s8s21;s17;s21s22;s11s12s18s20;s12s16s19;s2s10s18s20s24s25s26;s10s19s25s26s27;s8s11s16s22s24s26s27;s7s15s17s23s29;s9s22s24s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.631">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09078"
                           xFract="0.0125343"
                           y3="0.06196"
                           yFract="0.00855503"
                           z3="7.19356"
                           zFract="0.99323937"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19021"
                           xFract="0.99277683"
                           y3="2.0930"
                           yFract="0.28898765"
                           z3="1.6784"
                           zFract="0.23174241"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7918"
                           xFract="0.24739994"
                           y3="0.0628"
                           yFract="0.00867101"
                           z3="1.72781"
                           zFract="0.23856462"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75245"
                           xFract="0.24196675"
                           y3="1.70593"
                           yFract="0.23554358"
                           z3="0.04966"
                           zFract="0.00685673"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10872"
                           xFract="0.01501134"
                           y3="0.12064"
                           yFract="0.01665718"
                           z3="3.55911"
                           zFract="0.49141846"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04587"
                           xFract="0.00633343"
                           y3="1.75274"
                           yFract="0.24200679"
                           z3="5.35802"
                           zFract="0.7398001"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82971"
                           xFract="0.2526343"
                           y3="7.1110"
                           yFract="0.98184003"
                           z3="5.4516"
                           zFract="0.75272101"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83741"
                           xFract="0.25369747"
                           y3="1.9114"
                           yFract="0.26391352"
                           z3="3.54569"
                           zFract="0.48956552"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19786"
                           xFract="0.99383309"
                           y3="3.67391"
                           yFract="0.50726929"
                           z3="7.15458"
                           zFract="0.98785727"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23384"
                           xFract="0.99880097"
                           y3="5.23149"
                           yFract="0.72232967"
                           z3="1.85473"
                           zFract="0.2560889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92694"
                           xFract="0.26605918"
                           y3="3.55725"
                           yFract="0.49116164"
                           z3="1.79362"
                           zFract="0.24765123"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70025"
                           xFract="0.23475932"
                           y3="5.47904"
                           yFract="0.75650975"
                           z3="0.19004"
                           zFract="0.02623947"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09987"
                           xFract="0.01378939"
                           y3="3.56968"
                           yFract="0.4928779"
                           z3="3.67398"
                           zFract="0.50727895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04708"
                           xFract="0.0065005"
                           y3="5.61214"
                           yFract="0.77488732"
                           z3="5.46219"
                           zFract="0.75418321"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6651"
                           xFract="0.22990604"
                           y3="3.74828"
                           yFract="0.51753781"
                           z3="5.56076"
                           zFract="0.76779311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79634"
                           xFract="0.24802679"
                           y3="5.43562"
                           yFract="0.7505146"
                           z3="3.55646"
                           zFract="0.49105257"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.40822"
                           xFract="0.47058456"
                           y3="7.05246"
                           yFract="0.97375722"
                           z3="7.18252"
                           zFract="0.99171504"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54353"
                           xFract="0.48926728"
                           y3="1.69691"
                           yFract="0.23429815"
                           z3="1.67492"
                           zFract="0.23126192"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58885"
                           xFract="0.77167159"
                           y3="7.20873"
                           yFract="0.99533395"
                           z3="1.71113"
                           zFract="0.23626156"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49489"
                           xFract="0.75869821"
                           y3="1.8694"
                           yFract="0.25811444"
                           z3="0.05007"
                           zFract="0.00691334"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58641"
                           xFract="0.49518787"
                           y3="0.01658"
                           yFract="0.00228926"
                           z3="3.7320"
                           zFract="0.51528997"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5992"
                           xFract="0.49695382"
                           y3="1.86361"
                           yFract="0.25731499"
                           z3="5.4986"
                           zFract="0.75921046"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.30432"
                           xFract="0.73238556"
                           y3="7.16184"
                           yFract="0.98885968"
                           z3="5.4377"
                           zFract="0.75080179"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37748"
                           xFract="0.74248701"
                           y3="1.68291"
                           yFract="0.23236513"
                           z3="3.6549"
                           zFract="0.50464451"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63969"
                           xFract="0.50254442"
                           y3="3.62787"
                           yFract="0.50091239"
                           z3="0.0325"
                           zFract="0.00448739"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70749"
                           xFract="0.51190579"
                           y3="5.5970"
                           yFract="0.77279689"
                           z3="1.87816"
                           zFract="0.25932396"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28243"
                           xFract="0.72936313"
                           y3="3.61425"
                           yFract="0.49903183"
                           z3="1.84903"
                           zFract="0.25530188"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38315"
                           xFract="0.74326989"
                           y3="5.39404"
                           yFract="0.74477351"
                           z3="0.03526"
                           zFract="0.00486847"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65111"
                           xFract="0.50412122"
                           y3="3.6394"
                           yFract="0.50250438"
                           z3="3.57657"
                           zFract="0.49382922"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.77752"
                           xFract="0.52157508"
                           y3="5.33972"
                           yFract="0.73727336"
                           z3="5.42822"
                           zFract="0.74949286"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48553"
                           xFract="0.75740584"
                           y3="3.47814"
                           yFract="0.48023866"
                           z3="5.40509"
                           zFract="0.74629922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49379"
                           xFract="0.75854633"
                           y3="5.51062"
                           yFract="0.76087011"
                           z3="3.68098"
                           zFract="0.50824547"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8;s11;s6s8s11;s7;s6s13s14;s7s11s13s14s15;s7;s3s4s8s11;s10;s2s18;s8s18;s8s21;s17;s21s22;s11s12s18s20;s12s16s19;s2s10s18s20s24s25s26;s10s19s25s26s27;s8s11s16s22s24s26s27;s7s15s17s23s29;s9s22s24s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.632">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0900"
                           xFract="0.01242661"
                           y3="0.05305"
                           yFract="0.00732479"
                           z3="7.19147"
                           zFract="0.9929508"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2005"
                           xFract="0.9941976"
                           y3="2.10576"
                           yFract="0.29074947"
                           z3="1.67483"
                           zFract="0.23124949"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7877"
                           xFract="0.24683384"
                           y3="0.05846"
                           yFract="0.00807177"
                           z3="1.7263"
                           zFract="0.23835613"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77032"
                           xFract="0.24443412"
                           y3="1.70371"
                           yFract="0.23523705"
                           z3="0.05681"
                           zFract="0.00784395"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10789"
                           xFract="0.01489674"
                           y3="0.11123"
                           yFract="0.01535791"
                           z3="3.55485"
                           zFract="0.49083027"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04137"
                           xFract="0.0057121"
                           y3="1.75444"
                           yFract="0.24224152"
                           z3="5.34337"
                           zFract="0.73777733"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83117"
                           xFract="0.25283589"
                           y3="7.09879"
                           yFract="0.98015416"
                           z3="5.44984"
                           zFract="0.752478"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83874"
                           xFract="0.25388111"
                           y3="1.91642"
                           yFract="0.26460665"
                           z3="3.54649"
                           zFract="0.48967597"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1949"
                           xFract="0.99342439"
                           y3="3.67956"
                           yFract="0.5080494"
                           z3="7.15203"
                           zFract="0.98750518"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23877"
                           xFract="0.99948167"
                           y3="5.22244"
                           yFract="0.72108011"
                           z3="1.85713"
                           zFract="0.25642028"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92872"
                           xFract="0.26630495"
                           y3="3.56028"
                           yFract="0.49158001"
                           z3="1.8043"
                           zFract="0.24912586"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68631"
                           xFract="0.23283458"
                           y3="5.47493"
                           yFract="0.75594227"
                           z3="0.19306"
                           zFract="0.02665645"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10055"
                           xFract="0.01388328"
                           y3="3.57016"
                           yFract="0.49294417"
                           z3="3.66832"
                           zFract="0.50649746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0502"
                           xFract="0.00693129"
                           y3="5.61056"
                           yFract="0.77466916"
                           z3="5.45345"
                           zFract="0.75297645"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66285"
                           xFract="0.22959537"
                           y3="3.74698"
                           yFract="0.51735831"
                           z3="5.55158"
                           zFract="0.76652559"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7944"
                           xFract="0.24775893"
                           y3="5.43457"
                           yFract="0.75036962"
                           z3="3.55688"
                           zFract="0.49111056"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.42253"
                           xFract="0.47256039"
                           y3="7.06118"
                           yFract="0.97496122"
                           z3="7.18347"
                           zFract="0.99184621"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53877"
                           xFract="0.48861005"
                           y3="1.68847"
                           yFract="0.23313281"
                           z3="1.67476"
                           zFract="0.23123983"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.58057"
                           xFract="0.77052834"
                           y3="7.21589"
                           yFract="0.99632255"
                           z3="1.71678"
                           zFract="0.23704167"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50548"
                           xFract="0.76016041"
                           y3="1.86568"
                           yFract="0.2576008"
                           z3="0.05454"
                           zFract="0.00753052"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58924"
                           xFract="0.49557861"
                           y3="0.01179"
                           yFract="0.00162789"
                           z3="3.73535"
                           zFract="0.51575252"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60314"
                           xFract="0.49749783"
                           y3="1.86068"
                           yFract="0.25691044"
                           z3="5.50861"
                           zFract="0.76059258"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.29517"
                           xFract="0.73112219"
                           y3="7.17022"
                           yFract="0.99001674"
                           z3="5.43081"
                           zFract="0.74985047"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36822"
                           xFract="0.74120845"
                           y3="1.67732"
                           yFract="0.2315933"
                           z3="3.65026"
                           zFract="0.50400385"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64132"
                           xFract="0.50276948"
                           y3="3.64038"
                           yFract="0.50263969"
                           z3="0.03235"
                           zFract="0.00446667"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70956"
                           xFract="0.51219161"
                           y3="5.59818"
                           yFract="0.77295981"
                           z3="1.8764"
                           zFract="0.25908095"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.27277"
                           xFract="0.72802934"
                           y3="3.61481"
                           yFract="0.49910915"
                           z3="1.84686"
                           zFract="0.25500226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36663"
                           xFract="0.74098891"
                           y3="5.39363"
                           yFract="0.7447169"
                           z3="0.03958"
                           zFract="0.00546495"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65333"
                           xFract="0.50442774"
                           y3="3.6454"
                           yFract="0.50333282"
                           z3="3.58711"
                           zFract="0.49528452"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.77537"
                           xFract="0.52127822"
                           y3="5.33834"
                           yFract="0.73708282"
                           z3="5.43153"
                           zFract="0.74994988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48907"
                           xFract="0.75789462"
                           y3="3.48215"
                           yFract="0.48079233"
                           z3="5.40244"
                           zFract="0.74593332"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50233"
                           xFract="0.75972548"
                           y3="5.51494"
                           yFract="0.76146658"
                           z3="3.68627"
                           zFract="0.50897588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8;s11;s6s8s11;s7;s6s13s14;s7s11s13s14s15;s7;s3s4s8s11;s10;s2s18;s8s18;s8s21;s17;s21s22;s11s12s18s20;s12s16s19;s2s10s18s20s24s25s26;s10s19s25s26s27;s8s11s16s22s24s26s27;s7s15s17s23s29;s9s22s24s29s30;s10s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.633">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08766"
                           xFract="0.01210352"
                           y3="0.04401"
                           yFract="0.00607661"
                           z3="7.18982"
                           zFract="0.99272298"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21098"
                           xFract="0.99564461"
                           y3="2.11683"
                           yFract="0.29227794"
                           z3="1.67278"
                           zFract="0.23096644"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78306"
                           xFract="0.24619318"
                           y3="0.05359"
                           yFract="0.00739935"
                           z3="1.72665"
                           zFract="0.23840446"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78831"
                           xFract="0.24691806"
                           y3="1.70322"
                           yFract="0.2351694"
                           z3="0.06233"
                           zFract="0.00860612"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10664"
                           xFract="0.01472415"
                           y3="0.10137"
                           yFract="0.0139965"
                           z3="3.55036"
                           zFract="0.49021032"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0369"
                           xFract="0.00509491"
                           y3="1.75604"
                           yFract="0.24246243"
                           z3="5.32951"
                           zFract="0.73586363"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83301"
                           xFract="0.25308994"
                           y3="7.08778"
                           yFract="0.97863397"
                           z3="5.44736"
                           zFract="0.75213558"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84049"
                           xFract="0.25412273"
                           y3="1.92048"
                           yFract="0.26516723"
                           z3="3.54804"
                           zFract="0.48988999"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19183"
                           xFract="0.99300051"
                           y3="3.68531"
                           yFract="0.50884333"
                           z3="7.14971"
                           zFract="0.98718485"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00052"
                           xFract="0.0000718"
                           y3="5.2143"
                           yFract="0.71995619"
                           z3="1.85965"
                           zFract="0.25676822"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9303"
                           xFract="0.26652311"
                           y3="3.56417"
                           yFract="0.49211711"
                           z3="1.81454"
                           zFract="0.25053973"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67311"
                           xFract="0.23101201"
                           y3="5.46957"
                           yFract="0.75520219"
                           z3="0.19512"
                           zFract="0.02694088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.10017"
                           xFract="0.01383081"
                           y3="3.57115"
                           yFract="0.49308087"
                           z3="3.66271"
                           zFract="0.50572287"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05211"
                           xFract="0.00719501"
                           y3="5.60782"
                           yFract="0.77429084"
                           z3="5.44441"
                           zFract="0.75172826"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66224"
                           xFract="0.22951115"
                           y3="3.74522"
                           yFract="0.5171153"
                           z3="5.54189"
                           zFract="0.76518766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79282"
                           xFract="0.24754077"
                           y3="5.43347"
                           yFract="0.75021774"
                           z3="3.55751"
                           zFract="0.49119754"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.43866"
                           xFract="0.47478752"
                           y3="7.07088"
                           yFract="0.97630053"
                           z3="7.18452"
                           zFract="0.99199119"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53553"
                           xFract="0.48816269"
                           y3="1.68024"
                           yFract="0.23199647"
                           z3="1.67541"
                           zFract="0.23132958"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.57213"
                           xFract="0.769363"
                           y3="7.22341"
                           yFract="0.99736086"
                           z3="1.72281"
                           zFract="0.23787425"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5151"
                           xFract="0.76148867"
                           y3="1.86123"
                           yFract="0.25698638"
                           z3="0.05811"
                           zFract="0.00802345"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5916"
                           xFract="0.49590447"
                           y3="0.00707"
                           yFract="0.00097618"
                           z3="3.73779"
                           zFract="0.51608942"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60657"
                           xFract="0.49797143"
                           y3="1.85763"
                           yFract="0.25648931"
                           z3="5.51845"
                           zFract="0.76195122"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28727"
                           xFract="0.73003141"
                           y3="7.17968"
                           yFract="0.99132291"
                           z3="5.42501"
                           zFract="0.74904964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35932"
                           xFract="0.7399796"
                           y3="1.67243"
                           yFract="0.23091812"
                           z3="3.64498"
                           zFract="0.50327483"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6424"
                           xFract="0.5029186"
                           y3="3.65274"
                           yFract="0.50434627"
                           z3="0.03182"
                           zFract="0.0043935"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71108"
                           xFract="0.51240148"
                           y3="5.59867"
                           yFract="0.77302747"
                           z3="1.87484"
                           zFract="0.25886556"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26389"
                           xFract="0.72680325"
                           y3="3.61542"
                           yFract="0.49919338"
                           z3="1.84492"
                           zFract="0.2547344"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35114"
                           xFract="0.73885016"
                           y3="5.39349"
                           yFract="0.74469757"
                           z3="0.04362"
                           zFract="0.00602276"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65527"
                           xFract="0.5046956"
                           y3="3.65121"
                           yFract="0.50413502"
                           z3="3.59827"
                           zFract="0.49682542"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.77178"
                           xFract="0.52078253"
                           y3="5.3364"
                           yFract="0.73681496"
                           z3="5.43457"
                           zFract="0.75036962"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49242"
                           xFract="0.75835717"
                           y3="3.48694"
                           yFract="0.4814537"
                           z3="5.39953"
                           zFract="0.74553153"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51103"
                           xFract="0.76092672"
                           y3="5.51864"
                           yFract="0.76197745"
                           z3="3.69082"
                           zFract="0.50960411"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8s10;s10s11;s6s8s10s11;s7;s6s13s14;s7s10s11s13s14s15;s7;s3s4s8s11;;s2s18;s8s18;s8s21;s17;s18s21s22;s11s12s18s20;s12s16s19s25;s2s18s20s24s25s26;s19s25s26s27;s8s11s16s22s24s26s27;s7s15s17s23s29;s9s22s24s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.634">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08383"
                           xFract="0.01157469"
                           y3="0.03501"
                           yFract="0.00483395"
                           z3="7.18857"
                           zFract="0.99255039"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22155"
                           xFract="0.99710405"
                           y3="2.12614"
                           yFract="0.2935634"
                           z3="1.6722"
                           zFract="0.23088636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77795"
                           xFract="0.24548762"
                           y3="0.04822"
                           yFract="0.0066579"
                           z3="1.7288"
                           zFract="0.23870131"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80612"
                           xFract="0.24937715"
                           y3="1.70437"
                           yFract="0.23532818"
                           z3="0.06613"
                           zFract="0.00913079"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10499"
                           xFract="0.01449633"
                           y3="0.09118"
                           yFract="0.01258953"
                           z3="3.54567"
                           zFract="0.48956275"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03253"
                           xFract="0.00449153"
                           y3="1.75748"
                           yFract="0.24266126"
                           z3="5.3166"
                           zFract="0.7340811"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83526"
                           xFract="0.25340061"
                           y3="7.07809"
                           yFract="0.97729604"
                           z3="5.44428"
                           zFract="0.75171032"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84266"
                           xFract="0.25442235"
                           y3="1.9235"
                           yFract="0.26558421"
                           z3="3.55034"
                           zFract="0.49020756"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1887"
                           xFract="0.99256834"
                           y3="3.69108"
                           yFract="0.50964001"
                           z3="7.14757"
                           zFract="0.98688938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00402"
                           xFract="0.00055506"
                           y3="5.20717"
                           yFract="0.71897173"
                           z3="1.86225"
                           zFract="0.25712721"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9318"
                           xFract="0.26673022"
                           y3="3.56888"
                           yFract="0.49276744"
                           z3="1.82425"
                           zFract="0.25188042"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66092"
                           xFract="0.22932889"
                           y3="5.46312"
                           yFract="0.75431162"
                           z3="0.19616"
                           zFract="0.02708448"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09872"
                           xFract="0.01363061"
                           y3="3.57262"
                           yFract="0.49328383"
                           z3="3.65719"
                           zFract="0.5049607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05278"
                           xFract="0.00728751"
                           y3="5.60395"
                           yFract="0.7737565"
                           z3="5.43519"
                           zFract="0.75045523"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66323"
                           xFract="0.22964784"
                           y3="3.74297"
                           yFract="0.51680464"
                           z3="5.53183"
                           zFract="0.76379864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79165"
                           xFract="0.24737923"
                           y3="5.43234"
                           yFract="0.75006172"
                           z3="3.55831"
                           zFract="0.491308"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.45632"
                           xFract="0.4772259"
                           y3="7.08137"
                           yFract="0.97774892"
                           z3="7.18566"
                           zFract="0.99214859"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53387"
                           xFract="0.48793349"
                           y3="1.67232"
                           yFract="0.23090293"
                           z3="1.6769"
                           zFract="0.2315353"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.56363"
                           xFract="0.76818938"
                           y3="7.23121"
                           yFract="0.99843784"
                           z3="1.72914"
                           zFract="0.23874826"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52368"
                           xFract="0.76267334"
                           y3="1.85613"
                           yFract="0.2562822"
                           z3="0.06073"
                           zFract="0.0083852"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59338"
                           xFract="0.49615024"
                           y3="0.00243"
                           yFract="0.00033552"
                           z3="3.73927"
                           zFract="0.51629377"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6095"
                           xFract="0.49837598"
                           y3="1.85453"
                           yFract="0.25606128"
                           z3="5.52803"
                           zFract="0.76327396"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28074"
                           xFract="0.72912979"
                           y3="7.19008"
                           yFract="0.99275888"
                           z3="5.42038"
                           zFract="0.74841036"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35083"
                           xFract="0.73880736"
                           y3="1.66833"
                           yFract="0.23035202"
                           z3="3.6391"
                           zFract="0.50246295"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64284"
                           xFract="0.50297935"
                           y3="3.66477"
                           yFract="0.5060073"
                           z3="0.03091"
                           zFract="0.00426785"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71199"
                           xFract="0.51252712"
                           y3="5.59849"
                           yFract="0.77300262"
                           z3="1.87353"
                           zFract="0.25868468"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25585"
                           xFract="0.72569314"
                           y3="3.61606"
                           yFract="0.49928174"
                           z3="1.84325"
                           zFract="0.25450382"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3369"
                           xFract="0.73688399"
                           y3="5.3937"
                           yFract="0.74472656"
                           z3="0.04734"
                           zFract="0.0065364"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65694"
                           xFract="0.50492618"
                           y3="3.65677"
                           yFract="0.50490271"
                           z3="3.60997"
                           zFract="0.49844088"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.76681"
                           xFract="0.52009631"
                           y3="5.33397"
                           yFract="0.73647944"
                           z3="5.43731"
                           zFract="0.75074794"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49555"
                           xFract="0.75878934"
                           y3="3.49243"
                           yFract="0.48221173"
                           z3="5.39642"
                           zFract="0.74510212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5198"
                           xFract="0.76213762"
                           y3="5.52167"
                           yFract="0.76239582"
                           z3="3.69456"
                           zFract="0.5101205"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8s10;s10s11;s6s8s10s11;s7;s6s13s14;s7s10s11s13s14s15;s7;s3s4s8s11;;s2s18;s8s18;s8s21;s17;s18s21s22;s4s11s12s18s20;s12s16s19s25;s2s18s20s24s25s26;s19s25s26s27;s8s11s16s22s24s26s27;s7s15s17s23s29;s9s22s24s29s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.635">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07862"
                           xFract="0.01085533"
                           y3="0.02622"
                           yFract="0.00362028"
                           z3="7.18771"
                           zFract="0.99243164"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23213"
                           xFract="0.99856486"
                           y3="2.13365"
                           yFract="0.29460034"
                           z3="1.67305"
                           zFract="0.23100372"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77242"
                           xFract="0.24472408"
                           y3="0.04237"
                           yFract="0.00585017"
                           z3="1.73261"
                           zFract="0.23922737"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82348"
                           xFract="0.25177411"
                           y3="1.70707"
                           yFract="0.23570098"
                           z3="0.06816"
                           zFract="0.00941108"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10295"
                           xFract="0.01421466"
                           y3="0.08081"
                           yFract="0.01115771"
                           z3="3.54081"
                           zFract="0.48889172"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02831"
                           xFract="0.00390886"
                           y3="1.75869"
                           yFract="0.24282833"
                           z3="5.30474"
                           zFract="0.73244355"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83793"
                           xFract="0.25376927"
                           y3="7.06979"
                           yFract="0.97615003"
                           z3="5.44075"
                           zFract="0.75122292"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84525"
                           xFract="0.25477996"
                           y3="1.92543"
                           yFract="0.26585069"
                           z3="3.55338"
                           zFract="0.4906273"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1855"
                           xFract="0.9921265"
                           y3="3.69681"
                           yFract="0.51043117"
                           z3="7.14558"
                           zFract="0.98661461"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00664"
                           xFract="0.00091681"
                           y3="5.20111"
                           yFract="0.718135"
                           z3="1.86491"
                           zFract="0.25749449"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93331"
                           xFract="0.26693871"
                           y3="3.57437"
                           yFract="0.49352546"
                           z3="1.83333"
                           zFract="0.25313413"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64997"
                           xFract="0.22781699"
                           y3="5.45575"
                           yFract="0.75329402"
                           z3="0.19613"
                           zFract="0.02708034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09618"
                           xFract="0.0132799"
                           y3="3.57453"
                           yFract="0.49354755"
                           z3="3.65183"
                           zFract="0.50422063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05217"
                           xFract="0.00720329"
                           y3="5.59901"
                           yFract="0.77307441"
                           z3="5.42589"
                           zFract="0.74917115"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66577"
                           xFract="0.22999855"
                           y3="3.74025"
                           yFract="0.51642908"
                           z3="5.52151"
                           zFract="0.76237372"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79094"
                           xFract="0.2472812"
                           y3="5.43119"
                           yFract="0.74990293"
                           z3="3.55927"
                           zFract="0.49144055"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.47518"
                           xFract="0.47982996"
                           y3="7.09248"
                           yFract="0.97928291"
                           z3="7.18689"
                           zFract="0.99231842"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53381"
                           xFract="0.4879252"
                           y3="1.66482"
                           yFract="0.22986738"
                           z3="1.67929"
                           zFract="0.2318653"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.55516"
                           xFract="0.7670199"
                           y3="7.23919"
                           yFract="0.99953966"
                           z3="1.7357"
                           zFract="0.23965402"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53121"
                           xFract="0.76371304"
                           y3="1.85047"
                           yFract="0.25550071"
                           z3="0.06241"
                           zFract="0.00861716"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59454"
                           xFract="0.4963104"
                           y3="7.2404"
                           yFract="0.99970673"
                           z3="3.73977"
                           zFract="0.5163628"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61193"
                           xFract="0.4987115"
                           y3="1.85146"
                           yFract="0.2556374"
                           z3="5.53728"
                           zFract="0.76455114"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.27567"
                           xFract="0.72842976"
                           y3="7.20126"
                           yFract="0.99430254"
                           z3="5.41696"
                           zFract="0.74793815"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34283"
                           xFract="0.73770277"
                           y3="1.66509"
                           yFract="0.22990466"
                           z3="3.63266"
                           zFract="0.50157376"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6426"
                           xFract="0.50294621"
                           y3="3.6763"
                           yFract="0.50759928"
                           z3="0.02967"
                           zFract="0.00409664"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71224"
                           xFract="0.51256164"
                           y3="5.59767"
                           yFract="0.7728894"
                           z3="1.87254"
                           zFract="0.25854799"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2487"
                           xFract="0.72470592"
                           y3="3.61666"
                           yFract="0.49936459"
                           z3="1.84189"
                           zFract="0.25431604"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32412"
                           xFract="0.73511941"
                           y3="5.39431"
                           yFract="0.74481079"
                           z3="0.05071"
                           zFract="0.0070017"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65835"
                           xFract="0.50512087"
                           y3="3.66206"
                           yFract="0.50563312"
                           z3="3.62211"
                           zFract="0.50011709"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.76055"
                           xFract="0.51923197"
                           y3="5.33116"
                           yFract="0.73609145"
                           z3="5.4397"
                           zFract="0.75107794"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49842"
                           xFract="0.75918561"
                           y3="3.49855"
                           yFract="0.48305674"
                           z3="5.39314"
                           zFract="0.74464924"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52849"
                           xFract="0.76333748"
                           y3="5.52402"
                           yFract="0.76272029"
                           z3="3.69749"
                           zFract="0.51052506"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
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                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
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                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a30" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;s1s5;;s3s5s6;;;s4s8s10;s10s11;s6s8s10s11;s7;s6s8s13s14;s7s10s11s13s14s15;s7;s3s4s8s11;;s2s18;s7s16;s8;s17s21;s18s22;s4s11s12s18s20;s12s16s19s21s25;s2s18s20s24s25s26;s19s25s26s27;s8s11s16s22s24s26s27;s7s15s17s21s23s29;s9s22s24s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.636">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07216"
                           xFract="0.00996338"
                           y3="0.01774"
                           yFract="0.00244942"
                           z3="7.1872"
                           zFract="0.99236123"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00011"
                           xFract="0.00001519"
                           y3="2.13933"
                           yFract="0.29538459"
                           z3="1.67523"
                           zFract="0.23130472"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76654"
                           xFract="0.24391221"
                           y3="0.03611"
                           yFract="0.00498583"
                           z3="1.73793"
                           zFract="0.23996192"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84012"
                           xFract="0.25407165"
                           y3="1.71119"
                           yFract="0.23626984"
                           z3="0.06844"
                           zFract="0.00944974"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.10055"
                           xFract="0.01388328"
                           y3="0.07037"
                           yFract="0.00971623"
                           z3="3.53583"
                           zFract="0.48820411"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02425"
                           xFract="0.00334828"
                           y3="1.75964"
                           yFract="0.2429595"
                           z3="5.2940"
                           zFract="0.73096064"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8410"
                           xFract="0.25419315"
                           y3="7.06291"
                           yFract="0.97520008"
                           z3="5.43691"
                           zFract="0.75069271"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84825"
                           xFract="0.25519418"
                           y3="1.92623"
                           yFract="0.26596115"
                           z3="3.55716"
                           zFract="0.49114922"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18226"
                           xFract="0.99167914"
                           y3="3.70244"
                           yFract="0.51120852"
                           z3="7.1437"
                           zFract="0.98635503"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00828"
                           xFract="0.00114325"
                           y3="5.19617"
                           yFract="0.71745292"
                           z3="1.8676"
                           zFract="0.2578659"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93494"
                           xFract="0.26716377"
                           y3="3.58056"
                           yFract="0.49438014"
                           z3="1.84173"
                           zFract="0.25429395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64045"
                           xFract="0.22650253"
                           y3="5.44763"
                           yFract="0.75217286"
                           z3="0.1950"
                           zFract="0.02692432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.09258"
                           xFract="0.01278284"
                           y3="3.57683"
                           yFract="0.49386512"
                           z3="3.6467"
                           zFract="0.50351231"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0503"
                           xFract="0.00694509"
                           y3="5.59305"
                           yFract="0.7722515"
                           z3="5.41661"
                           zFract="0.74788982"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66978"
                           xFract="0.23055222"
                           y3="3.73704"
                           yFract="0.51598586"
                           z3="5.51103"
                           zFract="0.76092672"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79071"
                           xFract="0.24724944"
                           y3="5.43003"
                           yFract="0.74974277"
                           z3="3.56036"
                           zFract="0.49159105"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.49495"
                           xFract="0.48255967"
                           y3="7.10404"
                           yFract="0.98087904"
                           z3="7.18823"
                           zFract="0.99250344"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53534"
                           xFract="0.48813646"
                           y3="1.65783"
                           yFract="0.22890224"
                           z3="1.6826"
                           zFract="0.23232232"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54681"
                           xFract="0.76586698"
                           y3="0.00472"
                           yFract="0.00065171"
                           z3="1.74243"
                           zFract="0.24058326"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53765"
                           xFract="0.76460223"
                           y3="1.84434"
                           yFract="0.25465432"
                           z3="0.06313"
                           zFract="0.00871657"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59502"
                           xFract="0.49637668"
                           y3="7.23594"
                           yFract="0.99909092"
                           z3="3.73927"
                           zFract="0.51629377"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61388"
                           xFract="0.49898074"
                           y3="1.84848"
                           yFract="0.25522594"
                           z3="5.54612"
                           zFract="0.76577171"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.2721"
                           xFract="0.72793684"
                           y3="7.21304"
                           yFract="0.99592904"
                           z3="5.41478"
                           zFract="0.74763715"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33535"
                           xFract="0.73666998"
                           y3="1.6628"
                           yFract="0.22958847"
                           z3="3.62571"
                           zFract="0.50061415"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6416"
                           xFract="0.50280814"
                           y3="3.68716"
                           yFract="0.50909876"
                           z3="0.02811"
                           zFract="0.00388124"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71179"
                           xFract="0.51249951"
                           y3="5.59624"
                           yFract="0.77269195"
                           z3="1.87189"
                           zFract="0.25845824"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24248"
                           xFract="0.7238471"
                           y3="3.61717"
                           yFract="0.499435"
                           z3="1.84086"
                           zFract="0.25417382"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31295"
                           xFract="0.73357713"
                           y3="5.39535"
                           yFract="0.74495438"
                           z3="0.0537"
                           zFract="0.00741454"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65951"
                           xFract="0.50528103"
                           y3="3.66701"
                           yFract="0.50631658"
                           z3="3.63458"
                           zFract="0.50183886"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.75308"
                           xFract="0.51820056"
                           y3="5.32811"
                           yFract="0.73567033"
                           z3="5.44173"
                           zFract="0.75135823"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50103"
                           xFract="0.75954598"
                           y3="3.50522"
                           yFract="0.48397769"
                           z3="5.38972"
                           zFract="0.74417703"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53698"
                           xFract="0.76450972"
                           y3="5.52567"
                           yFract="0.76294811"
                           z3="3.69958"
                           zFract="0.51081363"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2s3;s3;s1s5;;s2s3s5s6;;;s2s4s8s10;s10s11;s2s6s8s10s11;s7s13;s6s8s13s14;s7s10s11s13s14s15;s7;s3s4s8s11;s18;s18s19;s7s16;s8;s17s21;s18s19s22;s4s11s12s18s20;s11s12s16s21s25;s18s20s24s25s26;s25s26s27;s8s11s16s22s24s26s27;s7s15s17s21s23s29;s9s22s24s29s30;s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.637">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06458"
                           xFract="0.00891678"
                           y3="0.00968"
                           yFract="0.00133655"
                           z3="7.18701"
                           zFract="0.99233499"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01048"
                           xFract="0.00144701"
                           y3="2.14317"
                           yFract="0.29591479"
                           z3="1.67862"
                           zFract="0.23177279"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76041"
                           xFract="0.24306582"
                           y3="0.02951"
                           yFract="0.00407455"
                           z3="1.74454"
                           zFract="0.24087459"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85584"
                           xFract="0.25624216"
                           y3="1.71659"
                           yFract="0.23701544"
                           z3="0.06703"
                           zFract="0.00925506"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0978"
                           xFract="0.01350358"
                           y3="0.05999"
                           yFract="0.00828302"
                           z3="3.53079"
                           zFract="0.48750822"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0204"
                           xFract="0.0028167"
                           y3="1.76029"
                           yFract="0.24304925"
                           z3="5.28443"
                           zFract="0.72963928"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84443"
                           xFract="0.25466674"
                           y3="7.05748"
                           yFract="0.97445034"
                           z3="5.4329"
                           zFract="0.75013904"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85161"
                           xFract="0.25565811"
                           y3="1.92591"
                           yFract="0.26591696"
                           z3="3.56163"
                           zFract="0.49176641"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17898"
                           xFract="0.99122626"
                           y3="3.70787"
                           yFract="0.51195826"
                           z3="7.14189"
                           zFract="0.98610512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00891"
                           xFract="0.00123023"
                           y3="5.19239"
                           yFract="0.716931"
                           z3="1.87028"
                           zFract="0.25823594"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93678"
                           xFract="0.26741782"
                           y3="3.58739"
                           yFract="0.49532318"
                           z3="1.84941"
                           zFract="0.25535435"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63251"
                           xFract="0.22540623"
                           y3="5.43894"
                           yFract="0.750973"
                           z3="0.19275"
                           zFract="0.02661365"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08795"
                           xFract="0.01214356"
                           y3="3.57945"
                           yFract="0.49422687"
                           z3="3.64185"
                           zFract="0.50284266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04723"
                           xFract="0.00652121"
                           y3="5.58616"
                           yFract="0.77130017"
                           z3="5.40747"
                           zFract="0.74662783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67516"
                           xFract="0.23129506"
                           y3="3.73335"
                           yFract="0.51547637"
                           z3="5.5005"
                           zFract="0.7594728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79097"
                           xFract="0.24728534"
                           y3="5.42887"
                           yFract="0.7495826"
                           z3="3.56158"
                           zFract="0.4917595"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.51535"
                           xFract="0.48537637"
                           y3="7.11591"
                           yFract="0.98251797"
                           z3="7.18967"
                           zFract="0.99270227"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53838"
                           xFract="0.4885562"
                           y3="1.65141"
                           yFract="0.22801581"
                           z3="1.68685"
                           zFract="0.23290913"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53863"
                           xFract="0.76473754"
                           y3="0.01276"
                           yFract="0.00176182"
                           z3="1.74928"
                           zFract="0.24152906"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54304"
                           xFract="0.76534645"
                           y3="1.83785"
                           yFract="0.25375822"
                           z3="0.06293"
                           zFract="0.00868896"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59483"
                           xFract="0.49635044"
                           y3="7.23156"
                           yFract="0.99848616"
                           z3="3.73778"
                           zFract="0.51608804"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61538"
                           xFract="0.49918785"
                           y3="1.84564"
                           yFract="0.25483381"
                           z3="5.55447"
                           zFract="0.76692462"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.27007"
                           xFract="0.72765655"
                           y3="7.22527"
                           yFract="0.99761768"
                           z3="5.4138"
                           zFract="0.74750184"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32845"
                           xFract="0.73571727"
                           y3="1.6615"
                           yFract="0.22940897"
                           z3="3.61833"
                           zFract="0.49959517"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63982"
                           xFract="0.50256237"
                           y3="3.69724"
                           yFract="0.51049054"
                           z3="0.02628"
                           zFract="0.00362857"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.71061"
                           xFract="0.51233658"
                           y3="5.59424"
                           yFract="0.7724158"
                           z3="1.8716"
                           zFract="0.2584182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2372"
                           xFract="0.72311807"
                           y3="3.61756"
                           yFract="0.49948885"
                           z3="1.84019"
                           zFract="0.25408131"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.30354"
                           xFract="0.73227786"
                           y3="5.39687"
                           yFract="0.74516425"
                           z3="0.05628"
                           zFract="0.00777077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66043"
                           xFract="0.50540806"
                           y3="3.6716"
                           yFract="0.50695034"
                           z3="3.64726"
                           zFract="0.50358963"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.74454"
                           xFract="0.51702141"
                           y3="5.32493"
                           yFract="0.73523125"
                           z3="5.4434"
                           zFract="0.75158881"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50335"
                           xFract="0.75986631"
                           y3="3.51236"
                           yFract="0.48496353"
                           z3="5.3862"
                           zFract="0.74369101"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54513"
                           xFract="0.76563502"
                           y3="5.52665"
                           yFract="0.76308342"
                           z3="3.70085"
                           zFract="0.51098899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2s3;s3;s1s5;;s2s3s5s6;;;s2s4s8s10;s10s11;s2s6s8s10s11;s7s13;s6s8s13s14;s7s10s11s13s14s15;s7;s3s4s8s11;s18;s18s19;s7s16;s8;s17s21;s18s19s22;s4s11s12s18s20;s11s12s16s21s25;s18s20s24s25s26;s25s26s27;s8s11s16s22s24s26s27;s7s15s17s21s23s29;s9s22s24s29s30;s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.638">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05605"
                           xFract="0.00773901"
                           y3="0.00211"
                           yFract="0.00029133"
                           z3="7.18713"
                           zFract="0.99235156"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02063"
                           xFract="0.00284845"
                           y3="2.14519"
                           yFract="0.2961937"
                           z3="1.68309"
                           zFract="0.23238998"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7541"
                           xFract="0.24219457"
                           y3="0.02264"
                           yFract="0.00312598"
                           z3="1.75222"
                           zFract="0.24193499"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87045"
                           xFract="0.25825941"
                           y3="1.72312"
                           yFract="0.23791706"
                           z3="0.06403"
                           zFract="0.00884084"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09474"
                           xFract="0.01308108"
                           y3="0.04976"
                           yFract="0.00687053"
                           z3="3.52576"
                           zFract="0.48681371"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01676"
                           xFract="0.00231411"
                           y3="1.76061"
                           yFract="0.24309343"
                           z3="5.27606"
                           zFract="0.72848361"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84817"
                           xFract="0.25518314"
                           y3="7.0535"
                           yFract="0.97390081"
                           z3="5.42886"
                           zFract="0.74958122"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85533"
                           xFract="0.25617174"
                           y3="1.92448"
                           yFract="0.26571952"
                           z3="3.56674"
                           zFract="0.49247196"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17567"
                           xFract="0.99076924"
                           y3="3.71303"
                           yFract="0.51267072"
                           z3="7.14013"
                           zFract="0.98586211"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00849"
                           xFract="0.00117224"
                           y3="5.18981"
                           yFract="0.71657477"
                           z3="1.87291"
                           zFract="0.25859907"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93889"
                           xFract="0.26770916"
                           y3="3.59476"
                           yFract="0.49634078"
                           z3="1.85636"
                           zFract="0.25631396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62624"
                           xFract="0.22454051"
                           y3="5.42986"
                           yFract="0.7497193"
                           z3="0.1894"
                           zFract="0.0261511"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.08234"
                           xFract="0.01136896"
                           y3="3.58235"
                           yFract="0.49462729"
                           z3="3.63736"
                           zFract="0.50222271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04304"
                           xFract="0.00594268"
                           y3="5.57843"
                           yFract="0.77023286"
                           z3="5.39856"
                           zFract="0.7453976"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6818"
                           xFract="0.23221186"
                           y3="3.72918"
                           yFract="0.51490061"
                           z3="5.49002"
                           zFract="0.75802579"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79173"
                           xFract="0.24739027"
                           y3="5.42771"
                           yFract="0.74942244"
                           z3="3.56291"
                           zFract="0.49194314"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53611"
                           xFract="0.48824277"
                           y3="7.12795"
                           yFract="0.98418038"
                           z3="7.19125"
                           zFract="0.99292042"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54286"
                           xFract="0.48917477"
                           y3="1.64565"
                           yFract="0.22722051"
                           z3="1.69204"
                           zFract="0.23362574"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53069"
                           xFract="0.76364124"
                           y3="0.02067"
                           yFract="0.00285398"
                           z3="1.75618"
                           zFract="0.24248176"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5474"
                           xFract="0.76594845"
                           y3="1.83112"
                           yFract="0.25282899"
                           z3="0.06184"
                           zFract="0.00853846"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59398"
                           xFract="0.49623308"
                           y3="7.22727"
                           yFract="0.99789383"
                           z3="3.73533"
                           zFract="0.51574976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61646"
                           xFract="0.49933697"
                           y3="1.84303"
                           yFract="0.25447344"
                           z3="5.56226"
                           zFract="0.76800022"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.26959"
                           xFract="0.72759027"
                           y3="7.23775"
                           yFract="0.99934084"
                           z3="5.41397"
                           zFract="0.74752531"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32216"
                           xFract="0.73484879"
                           y3="1.66124"
                           yFract="0.22937307"
                           z3="3.61058"
                           zFract="0.4985251"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63723"
                           xFract="0.50220476"
                           y3="3.7064"
                           yFract="0.51175529"
                           z3="0.02423"
                           zFract="0.00334552"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.7087"
                           xFract="0.51207286"
                           y3="5.5917"
                           yFract="0.7720651"
                           z3="1.87169"
                           zFract="0.25843062"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23287"
                           xFract="0.72252022"
                           y3="3.61779"
                           yFract="0.49952061"
                           z3="1.83987"
                           zFract="0.25403713"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29598"
                           xFract="0.73123403"
                           y3="5.39888"
                           yFract="0.74544178"
                           z3="0.05842"
                           zFract="0.00806625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66114"
                           xFract="0.50550609"
                           y3="3.67577"
                           yFract="0.50752611"
                           z3="3.66004"
                           zFract="0.50535421"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.73505"
                           xFract="0.5157111"
                           y3="5.32179"
                           yFract="0.7347977"
                           z3="5.4447"
                           zFract="0.75176831"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50536"
                           xFract="0.76014384"
                           y3="3.51988"
                           yFract="0.48600184"
                           z3="5.38262"
                           zFract="0.74319671"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5528"
                           xFract="0.76669404"
                           y3="5.52696"
                           yFract="0.76312623"
                           z3="3.7013"
                           zFract="0.51105112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2s3;s3;s1s5;;s2s3s5s6;;;s2s4s8s10;s10s11;s2s6s8s10s11;s7s13;s6s8s13s14;s7s10s11s13s14s15;s7;s3s4s8s11;s18;s18s19;s7s16;s8;s17s21;s18s19s22;s4s11s12s18s20;s11s12s16s21s25;s18s20s24s25s26;s25s26s27;s8s11s16s22s24s26s27;s7s15s17s21s23s29;s9s22s24s29s30;s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.639">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0467"
                           xFract="0.00644803"
                           y3="7.23758"
                           yFract="0.99931737"
                           z3="7.18751"
                           zFract="0.99240403"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03051"
                           xFract="0.00421262"
                           y3="2.14543"
                           yFract="0.29622684"
                           z3="1.6885"
                           zFract="0.23313696"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74771"
                           xFract="0.24131228"
                           y3="0.0156"
                           yFract="0.00215395"
                           z3="1.76073"
                           zFract="0.24311"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88381"
                           xFract="0.26010407"
                           y3="1.73061"
                           yFract="0.23895123"
                           z3="0.05959"
                           zFract="0.00822779"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.09135"
                           xFract="0.01261301"
                           y3="0.03981"
                           yFract="0.0054967"
                           z3="3.5208"
                           zFract="0.48612887"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01334"
                           xFract="0.0018419"
                           y3="1.76059"
                           yFract="0.24309067"
                           z3="5.26891"
                           zFract="0.72749638"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85215"
                           xFract="0.25573267"
                           y3="7.05094"
                           yFract="0.97354734"
                           z3="5.42493"
                           zFract="0.74903859"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85935"
                           xFract="0.2567268"
                           y3="1.92198"
                           yFract="0.26537434"
                           z3="3.57245"
                           zFract="0.49326036"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17235"
                           xFract="0.99031084"
                           y3="3.71782"
                           yFract="0.51333209"
                           z3="7.13842"
                           zFract="0.98562601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00703"
                           xFract="0.00097066"
                           y3="5.18845"
                           yFract="0.71638699"
                           z3="1.87541"
                           zFract="0.25894426"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94134"
                           xFract="0.26804744"
                           y3="3.60255"
                           yFract="0.49741637"
                           z3="1.86257"
                           zFract="0.25717139"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62171"
                           xFract="0.22391503"
                           y3="5.42055"
                           yFract="0.74843383"
                           z3="0.18494"
                           zFract="0.0255353"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07584"
                           xFract="0.01047149"
                           y3="3.58544"
                           yFract="0.49505393"
                           z3="3.63326"
                           zFract="0.5016566"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03784"
                           xFract="0.0052247"
                           y3="5.56998"
                           yFract="0.76906614"
                           z3="5.3900"
                           zFract="0.74421569"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68956"
                           xFract="0.23328331"
                           y3="3.72453"
                           yFract="0.51425857"
                           z3="5.47966"
                           zFract="0.75659535"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79297"
                           xFract="0.24756149"
                           y3="5.42655"
                           yFract="0.74926227"
                           z3="3.56434"
                           zFract="0.49214059"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55695"
                           xFract="0.49112022"
                           y3="7.14005"
                           yFract="0.98585107"
                           z3="7.19296"
                           zFract="0.99315653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54863"
                           xFract="0.48997145"
                           y3="1.64058"
                           yFract="0.22652048"
                           z3="1.69814"
                           zFract="0.23446798"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52305"
                           xFract="0.76258636"
                           y3="0.02837"
                           yFract="0.00391714"
                           z3="1.76308"
                           zFract="0.24343447"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55079"
                           xFract="0.76641651"
                           y3="1.82424"
                           yFract="0.25187904"
                           z3="0.05991"
                           zFract="0.00827198"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59251"
                           xFract="0.49603011"
                           y3="7.22306"
                           yFract="0.99731254"
                           z3="3.73197"
                           zFract="0.51528583"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61717"
                           xFract="0.499435"
                           y3="1.84069"
                           yFract="0.25415035"
                           z3="5.56939"
                           zFract="0.76898468"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.27064"
                           xFract="0.72773525"
                           y3="0.00781"
                           yFract="0.00107835"
                           z3="5.41519"
                           zFract="0.74769376"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31649"
                           xFract="0.73406591"
                           y3="1.66205"
                           yFract="0.22948491"
                           z3="3.60255"
                           zFract="0.49741637"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63386"
                           xFract="0.50173945"
                           y3="3.71455"
                           yFract="0.51288059"
                           z3="0.02201"
                           zFract="0.003039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70606"
                           xFract="0.51170835"
                           y3="5.58868"
                           yFract="0.77164812"
                           z3="1.87215"
                           zFract="0.25849414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22949"
                           xFract="0.72205353"
                           y3="3.61782"
                           yFract="0.49952475"
                           z3="1.83991"
                           zFract="0.25404265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29033"
                           xFract="0.73045391"
                           y3="5.40138"
                           yFract="0.74578697"
                           z3="0.06012"
                           zFract="0.00830097"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66163"
                           xFract="0.50557375"
                           y3="3.67948"
                           yFract="0.50803836"
                           z3="3.67279"
                           zFract="0.50711465"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.72476"
                           xFract="0.51429032"
                           y3="5.31883"
                           yFract="0.73438901"
                           z3="5.44564"
                           zFract="0.7518981"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50705"
                           xFract="0.76037718"
                           y3="3.52772"
                           yFract="0.48708434"
                           z3="5.37904"
                           zFract="0.74270241"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55984"
                           xFract="0.76766608"
                           y3="5.52664"
                           yFract="0.76308204"
                           z3="3.70096"
                           zFract="0.51100417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2s3;s3;s5;s1;s2s3s5s6;;;s2s4s8s10;s10s11;s2s6s8s10s11;s1s7s13;s6s8s13s14;s7s10s11s13s14s15;s7;s3s4s8s11;s18;s18s19;s7s16;s8;s22;s18s19s22s23;s4s11s12s18;s11s12s16s21s25;s18s20s24s25s26;s25s26s27;s8s11s15s16s22s24s26s27;s7s15s17s21s29;s9s22s24s29s30;s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.640">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03671"
                           xFract="0.00506867"
                           y3="7.23108"
                           yFract="0.99841989"
                           z3="7.18814"
                           zFract="0.99249102"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04005"
                           xFract="0.00552984"
                           y3="2.14393"
                           yFract="0.29601973"
                           z3="1.69471"
                           zFract="0.23399439"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74135"
                           xFract="0.24043414"
                           y3="0.00849"
                           yFract="0.00117224"
                           z3="1.76981"
                           zFract="0.24436371"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89579"
                           xFract="0.26175819"
                           y3="1.73892"
                           yFract="0.24009862"
                           z3="0.05388"
                           zFract="0.0074394"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08767"
                           xFract="0.0121049"
                           y3="0.03022"
                           yFract="0.00417258"
                           z3="3.5160"
                           zFract="0.48546612"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01016"
                           xFract="0.00140283"
                           y3="1.76022"
                           yFract="0.24303958"
                           z3="5.26298"
                           zFract="0.72667761"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85626"
                           xFract="0.25630015"
                           y3="7.04977"
                           yFract="0.9733858"
                           z3="5.42121"
                           zFract="0.74852496"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86363"
                           xFract="0.25731775"
                           y3="1.91847"
                           yFract="0.2648897"
                           z3="3.57869"
                           zFract="0.49412194"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16902"
                           xFract="0.98985105"
                           y3="3.72216"
                           yFract="0.51393133"
                           z3="7.13676"
                           zFract="0.9853968"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00455"
                           xFract="0.00062823"
                           y3="5.18831"
                           yFract="0.71636766"
                           z3="1.87772"
                           zFract="0.25926321"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94414"
                           xFract="0.26843404"
                           y3="3.61066"
                           yFract="0.49853615"
                           z3="1.86805"
                           zFract="0.25792804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61894"
                           xFract="0.22353257"
                           y3="5.41121"
                           yFract="0.74714423"
                           z3="0.17943"
                           zFract="0.02477451"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06851"
                           xFract="0.00945941"
                           y3="3.58864"
                           yFract="0.49549577"
                           z3="3.62961"
                           zFract="0.50115264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03178"
                           xFract="0.00438797"
                           y3="5.56091"
                           yFract="0.76781382"
                           z3="5.38188"
                           zFract="0.74309453"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6983"
                           xFract="0.23449008"
                           y3="3.71943"
                           yFract="0.51355439"
                           z3="5.46951"
                           zFract="0.75519391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79468"
                           xFract="0.24779759"
                           y3="5.42538"
                           yFract="0.74910073"
                           z3="3.56587"
                           zFract="0.49235184"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57766"
                           xFract="0.49397972"
                           y3="7.1521"
                           yFract="0.98751485"
                           z3="7.19484"
                           zFract="0.99341611"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55553"
                           xFract="0.49092416"
                           y3="1.63627"
                           yFract="0.22592538"
                           z3="1.70511"
                           zFract="0.23543036"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51576"
                           xFract="0.7615798"
                           y3="0.03575"
                           yFract="0.00493612"
                           z3="1.76992"
                           zFract="0.24437889"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55324"
                           xFract="0.76675479"
                           y3="1.81735"
                           yFract="0.25092772"
                           z3="0.05722"
                           zFract="0.00790056"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59049"
                           xFract="0.4957512"
                           y3="7.21895"
                           yFract="0.99674506"
                           z3="3.72776"
                           zFract="0.51470454"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61756"
                           xFract="0.49948885"
                           y3="1.83869"
                           yFract="0.2538742"
                           z3="5.57579"
                           zFract="0.76986835"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.27319"
                           xFract="0.72808734"
                           y3="0.02032"
                           yFract="0.00280565"
                           z3="5.41733"
                           zFract="0.74798924"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31147"
                           xFract="0.73337279"
                           y3="1.66395"
                           yFract="0.22974725"
                           z3="3.59435"
                           zFract="0.49628417"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62973"
                           xFract="0.50116921"
                           y3="3.72161"
                           yFract="0.51385539"
                           z3="0.01967"
                           zFract="0.0027159"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.70272"
                           xFract="0.51124718"
                           y3="5.58521"
                           yFract="0.771169"
                           z3="1.87296"
                           zFract="0.25860598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22705"
                           xFract="0.72171663"
                           y3="3.61763"
                           yFract="0.49949852"
                           z3="1.84028"
                           zFract="0.25409374"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.28661"
                           xFract="0.72994028"
                           y3="5.40436"
                           yFract="0.74619842"
                           z3="0.06136"
                           zFract="0.00847218"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66193"
                           xFract="0.50561517"
                           y3="3.68269"
                           yFract="0.50848157"
                           z3="3.68538"
                           zFract="0.50885299"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.7138"
                           xFract="0.51277704"
                           y3="5.3162"
                           yFract="0.73402587"
                           z3="5.44626"
                           zFract="0.7519837"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50841"
                           xFract="0.76056496"
                           y3="3.53578"
                           yFract="0.48819721"
                           z3="5.37549"
                           zFract="0.74221225"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.56611"
                           xFract="0.7685318"
                           y3="5.52573"
                           yFract="0.76295639"
                           z3="3.69985"
                           zFract="0.51085091"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2s3;s3;s5;s1;s2s3s5s6;;;s2s4s8s10;s10s11;s2s6s8s10s11;s1s7s13;s6s8s13s14;s7s10s11s13s14s15;s7;s3s4s8s11;s18;s18s19;s7s16;s8s15;s22;s18s19s22s23;s4s11s12s18;s11s16s21s25;s18s20s24s25s26;s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s17s21s29;s9s22s24s29s30;s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.641">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02623"
                           xFract="0.00362167"
                           y3="7.22512"
                           yFract="0.99759697"
                           z3="7.1890"
                           zFract="0.99260976"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04922"
                           xFract="0.00679597"
                           y3="2.14074"
                           yFract="0.29557928"
                           z3="1.70157"
                           zFract="0.23494158"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73511"
                           xFract="0.23957256"
                           y3="0.00141"
                           yFract="0.00019468"
                           z3="1.77922"
                           zFract="0.24566298"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9063"
                           xFract="0.26320935"
                           y3="1.74788"
                           yFract="0.24133576"
                           z3="0.0471"
                           zFract="0.00650326"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08371"
                           xFract="0.01155813"
                           y3="0.02109"
                           yFract="0.00291197"
                           z3="3.51144"
                           zFract="0.4848365"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00723"
                           xFract="0.00099827"
                           y3="1.7595"
                           yFract="0.24294017"
                           z3="5.25825"
                           zFract="0.72602452"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86041"
                           xFract="0.25687316"
                           y3="7.04994"
                           yFract="0.97340927"
                           z3="5.41782"
                           zFract="0.74805689"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86812"
                           xFract="0.2579377"
                           y3="1.91402"
                           yFract="0.26427527"
                           z3="3.58538"
                           zFract="0.49504565"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16571"
                           xFract="0.98939403"
                           y3="3.72594"
                           yFract="0.51445325"
                           z3="7.13516"
                           zFract="0.98517589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00112"
                           xFract="0.00015464"
                           y3="5.18939"
                           yFract="0.71651678"
                           z3="1.87977"
                           zFract="0.25954626"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9473"
                           xFract="0.26887036"
                           y3="3.61895"
                           yFract="0.49968077"
                           z3="1.87283"
                           zFract="0.25858803"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.61792"
                           xFract="0.22339173"
                           y3="5.40197"
                           yFract="0.74586843"
                           z3="0.1729"
                           zFract="0.02387289"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06048"
                           xFract="0.00835068"
                           y3="3.5919"
                           yFract="0.49594589"
                           z3="3.62643"
                           zFract="0.50071356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0250"
                           xFract="0.00345184"
                           y3="5.55134"
                           yFract="0.76649245"
                           z3="5.37432"
                           zFract="0.7420507"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70786"
                           xFract="0.23581006"
                           y3="3.71389"
                           yFract="0.51278946"
                           z3="5.45964"
                           zFract="0.75383112"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79681"
                           xFract="0.24809169"
                           y3="5.42421"
                           yFract="0.74893918"
                           z3="3.5675"
                           zFract="0.4925769"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59801"
                           xFract="0.49678952"
                           y3="7.16401"
                           yFract="0.9891593"
                           z3="7.1969"
                           zFract="0.99370054"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56338"
                           xFract="0.49200803"
                           y3="1.63275"
                           yFract="0.22543936"
                           z3="1.71288"
                           zFract="0.23650319"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50886"
                           xFract="0.7606271"
                           y3="0.0427"
                           yFract="0.00589573"
                           z3="1.77667"
                           zFract="0.24531089"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55484"
                           xFract="0.76697571"
                           y3="1.81056"
                           yFract="0.2499902"
                           z3="0.05382"
                           zFract="0.00743111"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58801"
                           xFract="0.49540878"
                           y3="7.21494"
                           yFract="0.99619138"
                           z3="3.72279"
                           zFract="0.51401832"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61768"
                           xFract="0.49950542"
                           y3="1.83707"
                           yFract="0.25365052"
                           z3="5.58135"
                           zFract="0.77063604"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.27717"
                           xFract="0.72863687"
                           y3="0.0326"
                           yFract="0.00450119"
                           z3="5.42027"
                           zFract="0.74839517"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30712"
                           xFract="0.73277217"
                           y3="1.66693"
                           yFract="0.23015871"
                           z3="3.58608"
                           zFract="0.4951423"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62488"
                           xFract="0.50049955"
                           y3="3.72754"
                           yFract="0.51467417"
                           z3="0.01727"
                           zFract="0.00238453"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6987"
                           xFract="0.51069213"
                           y3="5.58133"
                           yFract="0.77063328"
                           z3="1.87409"
                           zFract="0.258762"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22552"
                           xFract="0.72150538"
                           y3="3.61721"
                           yFract="0.49944053"
                           z3="1.84097"
                           zFract="0.25418901"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.28484"
                           xFract="0.72969589"
                           y3="5.40778"
                           yFract="0.74667064"
                           z3="0.06213"
                           zFract="0.0085785"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66207"
                           xFract="0.5056345"
                           y3="3.68536"
                           yFract="0.50885023"
                           z3="3.69767"
                           zFract="0.51054991"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70233"
                           xFract="0.51119334"
                           y3="5.31404"
                           yFract="0.73372763"
                           z3="5.4466"
                           zFract="0.75203065"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50942"
                           xFract="0.76070442"
                           y3="3.54398"
                           yFract="0.48932941"
                           z3="5.37203"
                           zFract="0.74173451"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57145"
                           xFract="0.76926911"
                           y3="5.52427"
                           yFract="0.76275481"
                           z3="3.6980"
                           zFract="0.51059548"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2s3;s3;s5;s1;s2s3s5s6;;;s2s4s8s10;s10s11;s2s6s8s10s11;s1s7s13;s6s8s13s14;s7s10s11s13s14s15;s7;s3s4s8s11;s18;s18s19;s7s16;s8s15;s22;s18s19s22s23;s4s11s12;s11s16s21s25;s18s20s24s25s26;s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s17s21s29;s9s22s24s29s30;s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.642">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01545"
                           xFract="0.00213323"
                           y3="7.21969"
                           yFract="0.99684723"
                           z3="7.19006"
                           zFract="0.99275612"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05799"
                           xFract="0.00800688"
                           y3="2.13594"
                           yFract="0.29491652"
                           z3="1.70893"
                           zFract="0.2359578"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72909"
                           xFract="0.23874136"
                           y3="7.23696"
                           yFract="0.99923176"
                           z3="1.78871"
                           zFract="0.24697329"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91528"
                           xFract="0.26444924"
                           y3="1.75734"
                           yFract="0.24264193"
                           z3="0.03945"
                           zFract="0.005447"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07947"
                           xFract="0.01097269"
                           y3="0.01251"
                           yFract="0.0017273"
                           z3="3.5072"
                           zFract="0.48425107"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00455"
                           xFract="0.00062823"
                           y3="1.75845"
                           yFract="0.24279519"
                           z3="5.2547"
                           zFract="0.72553436"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86449"
                           xFract="0.2574365"
                           y3="7.0514"
                           yFract="0.97361086"
                           z3="5.41484"
                           zFract="0.74764543"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87276"
                           xFract="0.25857836"
                           y3="1.90871"
                           yFract="0.2635421"
                           z3="3.59245"
                           zFract="0.49602183"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16243"
                           xFract="0.98894115"
                           y3="3.72909"
                           yFract="0.51488818"
                           z3="7.13365"
                           zFract="0.9849674"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23934"
                           xFract="0.99956037"
                           y3="5.19167"
                           yFract="0.71683159"
                           z3="1.88147"
                           zFract="0.25978098"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95081"
                           xFract="0.26935499"
                           y3="3.6273"
                           yFract="0.50083369"
                           z3="1.87695"
                           zFract="0.25915689"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6186"
                           xFract="0.22348562"
                           y3="5.39301"
                           yFract="0.74463129"
                           z3="0.16542"
                           zFract="0.0228401"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05184"
                           xFract="0.00715773"
                           y3="3.59511"
                           yFract="0.4963891"
                           z3="3.62376"
                           zFract="0.50034491"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01768"
                           xFract="0.00244114"
                           y3="5.54139"
                           yFract="0.76511862"
                           z3="5.36739"
                           zFract="0.74109385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71805"
                           xFract="0.23721703"
                           y3="3.70792"
                           yFract="0.51196517"
                           z3="5.4501"
                           zFract="0.7525139"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79931"
                           xFract="0.24843687"
                           y3="5.42303"
                           yFract="0.74877626"
                           z3="3.56925"
                           zFract="0.49281853"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6178"
                           xFract="0.49952199"
                           y3="7.17568"
                           yFract="0.99077062"
                           z3="7.19916"
                           zFract="0.99401258"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57195"
                           xFract="0.49319132"
                           y3="1.63006"
                           yFract="0.22506795"
                           z3="1.72134"
                           zFract="0.23767129"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50242"
                           xFract="0.7597379"
                           y3="0.04914"
                           yFract="0.00678493"
                           z3="1.78326"
                           zFract="0.24622079"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55564"
                           xFract="0.76708617"
                           y3="1.80399"
                           yFract="0.24908305"
                           z3="0.04979"
                           zFract="0.00687468"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58517"
                           xFract="0.49501665"
                           y3="7.21105"
                           yFract="0.99565428"
                           z3="3.71715"
                           zFract="0.51323958"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6176"
                           xFract="0.49949438"
                           y3="1.83588"
                           yFract="0.25348622"
                           z3="5.58601"
                           zFract="0.77127946"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28253"
                           xFract="0.72937694"
                           y3="0.04451"
                           yFract="0.00614565"
                           z3="5.42383"
                           zFract="0.74888671"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30344"
                           xFract="0.73226406"
                           y3="1.6710"
                           yFract="0.23072067"
                           z3="3.57787"
                           zFract="0.49400872"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61941"
                           xFract="0.49974429"
                           y3="3.7323"
                           yFract="0.5153314"
                           z3="0.01485"
                           zFract="0.00205039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.69407"
                           xFract="0.51005285"
                           y3="5.57709"
                           yFract="0.77004785"
                           z3="1.87547"
                           zFract="0.25895254"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22488"
                           xFract="0.72141701"
                           y3="3.61654"
                           yFract="0.49934802"
                           z3="1.84194"
                           zFract="0.25432294"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.28495"
                           xFract="0.72971108"
                           y3="5.41161"
                           yFract="0.74719946"
                           z3="0.06244"
                           zFract="0.0086213"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66207"
                           xFract="0.5056345"
                           y3="3.68744"
                           yFract="0.50913742"
                           z3="3.70954"
                           zFract="0.51218884"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6905"
                           xFract="0.50955993"
                           y3="5.31251"
                           yFract="0.73351638"
                           z3="5.44671"
                           zFract="0.75204583"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51008"
                           xFract="0.76079555"
                           y3="3.55226"
                           yFract="0.49047266"
                           z3="5.36872"
                           zFract="0.74127749"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57573"
                           xFract="0.76986007"
                           y3="5.52233"
                           yFract="0.76248695"
                           z3="3.69545"
                           zFract="0.51024339"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;s1;s2s5s6;;;s2s4s8;s3s11;s2s6s8s11;s1s7s13;s6s8s13s14;s3s7s11s13s14s15;s7;s4s8s11;s18;s18s19;s3s7s16;s8s15;s22;s18s19s22s23;s4s11s12;s3s11s16s21s25;s10s18s20s24s25s26;s10s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s17s21s29;s9s22s24s29s30;s10s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.643">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00451"
                           xFract="0.00062271"
                           y3="7.21474"
                           yFract="0.99616377"
                           z3="7.1913"
                           zFract="0.99292733"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06631"
                           xFract="0.00915565"
                           y3="2.12961"
                           yFract="0.29404252"
                           z3="1.71665"
                           zFract="0.23702372"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72338"
                           xFract="0.23795296"
                           y3="7.23021"
                           yFract="0.99829976"
                           z3="1.79807"
                           zFract="0.24826566"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92267"
                           xFract="0.26546961"
                           y3="1.76717"
                           yFract="0.24399919"
                           z3="0.03116"
                           zFract="0.00430237"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07496"
                           xFract="0.01034998"
                           y3="0.00456"
                           yFract="0.00062961"
                           z3="3.50337"
                           zFract="0.48372225"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00213"
                           xFract="0.0002941"
                           y3="1.7571"
                           yFract="0.24260879"
                           z3="5.2523"
                           zFract="0.72520298"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8684"
                           xFract="0.25797636"
                           y3="7.05408"
                           yFract="0.97398089"
                           z3="5.41236"
                           zFract="0.74730301"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8775"
                           xFract="0.25923283"
                           y3="1.90261"
                           yFract="0.26269985"
                           z3="3.59981"
                           zFract="0.49703805"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15921"
                           xFract="0.98849655"
                           y3="3.73153"
                           yFract="0.51522508"
                           z3="7.13226"
                           zFract="0.98477547"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23425"
                           xFract="0.99885758"
                           y3="5.19513"
                           yFract="0.71730932"
                           z3="1.88272"
                           zFract="0.25995357"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95464"
                           xFract="0.26988381"
                           y3="3.63557"
                           yFract="0.50197555"
                           z3="1.88043"
                           zFract="0.25963739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62091"
                           xFract="0.22380457"
                           y3="5.38445"
                           yFract="0.74344938"
                           z3="0.15706"
                           zFract="0.02168581"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04271"
                           xFract="0.00589712"
                           y3="3.59821"
                           yFract="0.49681713"
                           z3="3.6216"
                           zFract="0.50004667"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00998"
                           xFract="0.00137797"
                           y3="5.53118"
                           yFract="0.76370889"
                           z3="5.36118"
                           zFract="0.74023641"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72871"
                           xFract="0.23868889"
                           y3="3.70156"
                           yFract="0.51108702"
                           z3="5.44096"
                           zFract="0.75125191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80213"
                           xFract="0.24882624"
                           y3="5.42184"
                           yFract="0.74861195"
                           z3="3.57112"
                           zFract="0.49307672"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63683"
                           xFract="0.50214953"
                           y3="7.18704"
                           yFract="0.99233913"
                           z3="7.20162"
                           zFract="0.99435225"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58104"
                           xFract="0.49444641"
                           y3="1.62825"
                           yFract="0.22481803"
                           z3="1.73039"
                           zFract="0.23892085"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49646"
                           xFract="0.75891499"
                           y3="0.05496"
                           yFract="0.00758851"
                           z3="1.78965"
                           zFract="0.24710308"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55573"
                           xFract="0.7670986"
                           y3="1.79776"
                           yFract="0.24822286"
                           z3="0.04523"
                           zFract="0.00624506"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58206"
                           xFract="0.49458725"
                           y3="7.2073"
                           yFract="0.9951365"
                           z3="3.71094"
                           zFract="0.51238215"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61738"
                           xFract="0.499464"
                           y3="1.83512"
                           yFract="0.25338128"
                           z3="5.58967"
                           zFract="0.77178481"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.28916"
                           xFract="0.73029237"
                           y3="0.05589"
                           yFract="0.00771692"
                           z3="5.42784"
                           zFract="0.74944039"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30044"
                           xFract="0.73184984"
                           y3="1.67611"
                           yFract="0.23142623"
                           z3="3.56985"
                           zFract="0.49290137"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61341"
                           xFract="0.49891585"
                           y3="3.73589"
                           yFract="0.51582708"
                           z3="0.01246"
                           zFract="0.00172039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68888"
                           xFract="0.50933625"
                           y3="5.57253"
                           yFract="0.76941823"
                           z3="1.87707"
                           zFract="0.25917346"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22508"
                           xFract="0.72144462"
                           y3="3.61562"
                           yFract="0.49922099"
                           z3="1.84315"
                           zFract="0.25449001"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.28688"
                           xFract="0.72997756"
                           y3="5.41578"
                           yFract="0.74777522"
                           z3="0.0623"
                           zFract="0.00860197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66194"
                           xFract="0.50561655"
                           y3="3.6889"
                           yFract="0.50933901"
                           z3="3.72084"
                           zFract="0.51374907"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67847"
                           xFract="0.5078989"
                           y3="5.31172"
                           yFract="0.7334073"
                           z3="5.44663"
                           zFract="0.75203479"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51036"
                           xFract="0.76083421"
                           y3="3.56052"
                           yFract="0.49161314"
                           z3="5.36559"
                           zFract="0.74084532"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57882"
                           xFract="0.77028671"
                           y3="5.51995"
                           yFract="0.76215833"
                           z3="3.69226"
                           zFract="0.50980294"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;s1;s2s5s6;;;s2s4s8;s3s11;s2s6s8s11;s1s7s13;s6s8s13s14;s3s7s11s13s14s15;s7;s4s8s11;s18;s18s19;s3s7s16;s8s15;s22;s18s19s22s23;s4s11s12;s3s11s16s21s25;s10s18s20s24s25s26;s10s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s17s21s29;s9s22s24s29s30;s10s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.644">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23611"
                           xFract="0.9991144"
                           y3="7.21024"
                           yFract="0.99554244"
                           z3="7.19271"
                           zFract="0.99312201"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07418"
                           xFract="0.01024229"
                           y3="2.12183"
                           yFract="0.29296831"
                           z3="1.72461"
                           zFract="0.23812279"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71808"
                           xFract="0.23722117"
                           y3="7.22374"
                           yFract="0.99740643"
                           z3="1.80707"
                           zFract="0.24950832"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92845"
                           xFract="0.26626767"
                           y3="1.77722"
                           yFract="0.24538683"
                           z3="0.02244"
                           zFract="0.00309837"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07022"
                           xFract="0.00969551"
                           y3="7.23982"
                           yFract="0.99962665"
                           z3="3.50003"
                           zFract="0.48326108"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2425"
                           xFract="0.99999669"
                           y3="1.75547"
                           yFract="0.24238373"
                           z3="5.2510"
                           zFract="0.72502349"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87204"
                           xFract="0.25847895"
                           y3="7.05791"
                           yFract="0.97450972"
                           z3="5.41044"
                           zFract="0.74703791"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88228"
                           xFract="0.25989282"
                           y3="1.89584"
                           yFract="0.2617651"
                           z3="3.60738"
                           zFract="0.49808326"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15607"
                           xFract="0.988063"
                           y3="3.7332"
                           yFract="0.51545566"
                           z3="7.13102"
                           zFract="0.98460426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2285"
                           xFract="0.99806366"
                           y3="5.19972"
                           yFract="0.71794308"
                           z3="1.88345"
                           zFract="0.26005437"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95873"
                           xFract="0.27044853"
                           y3="3.64364"
                           yFract="0.50308981"
                           z3="1.88333"
                           zFract="0.2600378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62475"
                           xFract="0.22433478"
                           y3="5.37642"
                           yFract="0.74234065"
                           z3="0.14791"
                           zFract="0.02042244"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03324"
                           xFract="0.00458956"
                           y3="3.60112"
                           yFract="0.49721893"
                           z3="3.61996"
                           zFract="0.49982023"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00208"
                           xFract="0.00028719"
                           y3="5.52083"
                           yFract="0.76227984"
                           z3="5.35577"
                           zFract="0.73948944"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73966"
                           xFract="0.24020079"
                           y3="3.69484"
                           yFract="0.51015917"
                           z3="5.43228"
                           zFract="0.75005343"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80518"
                           xFract="0.24924736"
                           y3="5.42064"
                           yFract="0.74844626"
                           z3="3.57312"
                           zFract="0.49335287"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65494"
                           xFract="0.50465004"
                           y3="7.19801"
                           yFract="0.9938538"
                           z3="7.20432"
                           zFract="0.99472504"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59039"
                           xFract="0.4957374"
                           y3="1.62732"
                           yFract="0.22468962"
                           z3="1.7399"
                           zFract="0.24023393"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49101"
                           xFract="0.75816249"
                           y3="0.06009"
                           yFract="0.00829683"
                           z3="1.79581"
                           zFract="0.24795361"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55517"
                           xFract="0.76702128"
                           y3="1.7920"
                           yFract="0.24742755"
                           z3="0.04023"
                           zFract="0.00555469"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57882"
                           xFract="0.49413989"
                           y3="7.2037"
                           yFract="0.99463944"
                           z3="3.70429"
                           zFract="0.51146396"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61709"
                           xFract="0.49942396"
                           y3="1.83481"
                           yFract="0.25333848"
                           z3="5.59227"
                           zFract="0.7721438"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.29698"
                           xFract="0.7313721"
                           y3="0.06664"
                           yFract="0.00920121"
                           z3="5.43211"
                           zFract="0.75002996"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29814"
                           xFract="0.73153227"
                           y3="1.68223"
                           yFract="0.23227124"
                           z3="3.56214"
                           zFract="0.49183682"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6070"
                           xFract="0.4980308"
                           y3="3.73832"
                           yFract="0.5161626"
                           z3="0.01017"
                           zFract="0.00140421"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68321"
                           xFract="0.50855337"
                           y3="5.56768"
                           yFract="0.76874857"
                           z3="1.87879"
                           zFract="0.25941095"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2261"
                           xFract="0.72158546"
                           y3="3.61448"
                           yFract="0.49906359"
                           z3="1.84454"
                           zFract="0.25468193"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29051"
                           xFract="0.73047877"
                           y3="5.42023"
                           yFract="0.74838965"
                           z3="0.06172"
                           zFract="0.00852189"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66172"
                           xFract="0.50558617"
                           y3="3.68971"
                           yFract="0.50945085"
                           z3="3.73145"
                           zFract="0.51521403"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66638"
                           xFract="0.5062296"
                           y3="5.3118"
                           yFract="0.73341835"
                           z3="5.44644"
                           zFract="0.75200855"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51027"
                           xFract="0.76082178"
                           y3="3.5687"
                           yFract="0.49274259"
                           z3="5.36272"
                           zFract="0.74044905"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5806"
                           xFract="0.77053248"
                           y3="5.51721"
                           yFract="0.76178001"
                           z3="3.68845"
                           zFract="0.50927688"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s5;s2;;;s2s4s8;s3s11;s2s8s11;s5s7s13;s8s13s14;s3s5s7s11s13s14s15;s7;s4s8s11;s18;s18s19;s3s7s16;s8s15;s6s22;s6s18s19s22s23;s4s11s12;s3s11s16s21s25;s10s18s20s24s25s26;s10s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s17s21s29;s6s9s22s24s29s30;s10s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.645">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22535"
                           xFract="0.99762873"
                           y3="7.20614"
                           yFract="0.99497634"
                           z3="7.19427"
                           zFract="0.99333741"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08157"
                           xFract="0.01126265"
                           y3="2.11272"
                           yFract="0.29171046"
                           z3="1.73269"
                           zFract="0.23923842"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71325"
                           xFract="0.23655427"
                           y3="7.21763"
                           yFract="0.9965628"
                           z3="1.81553"
                           zFract="0.25067642"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93262"
                           xFract="0.26684344"
                           y3="1.78737"
                           yFract="0.24678827"
                           z3="0.01351"
                           zFract="0.00186537"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06524"
                           xFract="0.00900791"
                           y3="7.23331"
                           yFract="0.99872779"
                           z3="3.49727"
                           zFract="0.48288"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24063"
                           xFract="0.99973849"
                           y3="1.75361"
                           yFract="0.24212692"
                           z3="5.25076"
                           zFract="0.72499035"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8753"
                           xFract="0.25892907"
                           y3="7.06283"
                           yFract="0.97518904"
                           z3="5.40912"
                           zFract="0.74685565"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88704"
                           xFract="0.26055005"
                           y3="1.88847"
                           yFract="0.2607475"
                           z3="3.61507"
                           zFract="0.49914505"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15304"
                           xFract="0.98764464"
                           y3="3.73404"
                           yFract="0.51557164"
                           z3="7.12997"
                           zFract="0.98445929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2222"
                           xFract="0.9971938"
                           y3="5.20538"
                           yFract="0.71872458"
                           z3="1.8836"
                           zFract="0.26007508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96302"
                           xFract="0.27104087"
                           y3="3.65138"
                           yFract="0.5041585"
                           z3="1.88569"
                           zFract="0.26036365"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63002"
                           xFract="0.22506242"
                           y3="5.36905"
                           yFract="0.74132305"
                           z3="0.13805"
                           zFract="0.01906103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02353"
                           xFract="0.00324887"
                           y3="3.60378"
                           yFract="0.4975862"
                           z3="3.6188"
                           zFract="0.49966006"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23667"
                           xFract="0.99919172"
                           y3="5.51046"
                           yFract="0.76084801"
                           z3="5.3512"
                           zFract="0.73885844"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75072"
                           xFract="0.24172788"
                           y3="3.68779"
                           yFract="0.50918575"
                           z3="5.42408"
                           zFract="0.74892123"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8084"
                           xFract="0.24969196"
                           y3="5.41942"
                           yFract="0.74827781"
                           z3="3.57527"
                           zFract="0.49364973"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67198"
                           xFract="0.50700281"
                           y3="7.20853"
                           yFract="0.99530633"
                           z3="7.20725"
                           zFract="0.9951296"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5998"
                           xFract="0.49703667"
                           y3="1.62731"
                           yFract="0.22468824"
                           z3="1.74974"
                           zFract="0.24159257"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48612"
                           xFract="0.75748731"
                           y3="0.06444"
                           yFract="0.00889745"
                           z3="1.80169"
                           zFract="0.24876549"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55403"
                           xFract="0.76686387"
                           y3="1.78681"
                           yFract="0.24671095"
                           z3="0.03489"
                           zFract="0.00481738"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57556"
                           xFract="0.49368977"
                           y3="7.20029"
                           yFract="0.99416861"
                           z3="3.6973"
                           zFract="0.51049883"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6168"
                           xFract="0.49938392"
                           y3="1.83494"
                           yFract="0.25335643"
                           z3="5.59374"
                           zFract="0.77234677"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.30586"
                           xFract="0.73259819"
                           y3="0.07665"
                           yFract="0.01058333"
                           z3="5.43646"
                           zFract="0.75063058"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29655"
                           xFract="0.73131273"
                           y3="1.68931"
                           yFract="0.2332488"
                           z3="3.55487"
                           zFract="0.49083303"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60032"
                           xFract="0.49710847"
                           y3="3.73965"
                           yFract="0.51634624"
                           z3="0.00801"
                           zFract="0.00110597"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67715"
                           xFract="0.50771665"
                           y3="5.56258"
                           yFract="0.7680444"
                           z3="1.88057"
                           zFract="0.25965672"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.22787"
                           xFract="0.72182985"
                           y3="3.61311"
                           yFract="0.49887443"
                           z3="1.84608"
                           zFract="0.25489456"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.29572"
                           xFract="0.73119813"
                           y3="5.42488"
                           yFract="0.74903169"
                           z3="0.06071"
                           zFract="0.00838244"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66143"
                           xFract="0.50554613"
                           y3="3.68986"
                           yFract="0.50947156"
                           z3="3.74125"
                           zFract="0.51656715"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65436"
                           xFract="0.50456995"
                           y3="5.31283"
                           yFract="0.73356057"
                           z3="5.4462"
                           zFract="0.75197542"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50978"
                           xFract="0.76075412"
                           y3="3.57673"
                           yFract="0.49385131"
                           z3="5.36015"
                           zFract="0.7400942"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.58098"
                           xFract="0.77058495"
                           y3="5.51415"
                           yFract="0.7613575"
                           z3="3.68408"
                           zFract="0.5086735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s5;s2;;;s2s4s8;s3s11;s2s8s11;s1s9;s8s13;s3s5s7s11s13s15;s7;s4s8s11;s18;s18s19;s3s7s16;s8s15;s6s22;s6s18s19s22s23;s4s11s12;s3s11s16s21s25;s10s18s20s24s25s26;s10s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s17s21s29;s6s9s14s22s24s29s30;s10s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.646">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21491"
                           xFract="0.99618724"
                           y3="7.20241"
                           yFract="0.99446132"
                           z3="7.19597"
                           zFract="0.99357213"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08849"
                           xFract="0.01221812"
                           y3="2.10237"
                           yFract="0.2902814"
                           z3="1.74079"
                           zFract="0.24035681"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70897"
                           xFract="0.23596332"
                           y3="7.21193"
                           yFract="0.99577578"
                           z3="1.8233"
                           zFract="0.25174925"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93519"
                           xFract="0.26719829"
                           y3="1.7975"
                           yFract="0.24818696"
                           z3="0.00455"
                           zFract="0.00062823"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06004"
                           xFract="0.00828993"
                           y3="7.22759"
                           yFract="0.99793801"
                           z3="3.49516"
                           zFract="0.48258867"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23903"
                           xFract="0.99951757"
                           y3="1.75154"
                           yFract="0.2418411"
                           z3="5.25152"
                           zFract="0.72509528"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8781"
                           xFract="0.25931568"
                           y3="7.06875"
                           yFract="0.97600643"
                           z3="5.40844"
                           zFract="0.74676176"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89173"
                           xFract="0.26119762"
                           y3="1.88061"
                           yFract="0.25966224"
                           z3="3.6228"
                           zFract="0.50021236"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15016"
                           xFract="0.98724699"
                           y3="3.73401"
                           yFract="0.5155675"
                           z3="7.12915"
                           zFract="0.98434606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2155"
                           xFract="0.9962687"
                           y3="5.21204"
                           yFract="0.71964415"
                           z3="1.88308"
                           zFract="0.26000328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96742"
                           xFract="0.27164839"
                           y3="3.65869"
                           yFract="0.50516781"
                           z3="1.88757"
                           zFract="0.26062323"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63656"
                           xFract="0.22596542"
                           y3="5.3624"
                           yFract="0.74040486"
                           z3="0.12757"
                           zFract="0.01761403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01373"
                           xFract="0.00189575"
                           y3="3.60612"
                           yFract="0.49790929"
                           z3="3.61809"
                           zFract="0.49956203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22886"
                           xFract="0.99811336"
                           y3="5.50019"
                           yFract="0.75943"
                           z3="5.34753"
                           zFract="0.73835171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76169"
                           xFract="0.24324255"
                           y3="3.68044"
                           yFract="0.50817091"
                           z3="5.41641"
                           zFract="0.74786221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81169"
                           xFract="0.25014622"
                           y3="5.41817"
                           yFract="0.74810522"
                           z3="3.5776"
                           zFract="0.49397144"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68781"
                           xFract="0.50918851"
                           y3="7.21855"
                           yFract="0.99668983"
                           z3="7.21044"
                           zFract="0.99557005"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60903"
                           xFract="0.49831109"
                           y3="1.62822"
                           yFract="0.22481389"
                           z3="1.75975"
                           zFract="0.24297469"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48179"
                           xFract="0.75688945"
                           y3="0.06795"
                           yFract="0.00938209"
                           z3="1.80727"
                           zFract="0.24953594"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55239"
                           xFract="0.76663743"
                           y3="1.78228"
                           yFract="0.24608548"
                           z3="0.0293"
                           zFract="0.00404555"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57239"
                           xFract="0.49325208"
                           y3="7.19709"
                           yFract="0.99372677"
                           z3="3.69009"
                           zFract="0.50950332"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61657"
                           xFract="0.49935216"
                           y3="1.8355"
                           yFract="0.25343375"
                           z3="5.59404"
                           zFract="0.77238819"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.31571"
                           xFract="0.73395822"
                           y3="0.08582"
                           yFract="0.01184946"
                           z3="5.44071"
                           zFract="0.75121739"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29568"
                           xFract="0.73119261"
                           y3="1.69728"
                           yFract="0.23434924"
                           z3="3.54817"
                           zFract="0.48990794"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59351"
                           xFract="0.49616819"
                           y3="3.73992"
                           yFract="0.51638351"
                           z3="0.00602"
                           zFract="0.0008312"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67079"
                           xFract="0.5068385"
                           y3="5.55726"
                           yFract="0.76730985"
                           z3="1.88232"
                           zFract="0.25989834"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23036"
                           xFract="0.72217365"
                           y3="3.61154"
                           yFract="0.49865765"
                           z3="1.84768"
                           zFract="0.25511548"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.30235"
                           xFract="0.73211356"
                           y3="5.42965"
                           yFract="0.7496903"
                           z3="0.05932"
                           zFract="0.00819051"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6611"
                           xFract="0.50550057"
                           y3="3.68932"
                           yFract="0.509397"
                           z3="3.75013"
                           zFract="0.51779324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64256"
                           xFract="0.50294069"
                           y3="5.31488"
                           yFract="0.73384362"
                           z3="5.44597"
                           zFract="0.75194366"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50889"
                           xFract="0.76063124"
                           y3="3.58455"
                           yFract="0.49493105"
                           z3="5.35793"
                           zFract="0.73978768"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57989"
                           xFract="0.77043445"
                           y3="5.51085"
                           yFract="0.76090186"
                           z3="3.67921"
                           zFract="0.50800108"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s5;s2;;;s2s4s8;s3s11;s2s8s11;s1s9;s8s13;s3s5s7s11s13s15;s7;s4s8s11;s18;s18s19;s3s7s16;s8s15;s6s22;s6s18s19s22s23;s4s11s12;s3s11s16s21s25;s10s18s20s24s25s26;s10s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s17s21s29;s6s9s14s22s24s29s30;s10s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.647">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20492"
                           xFract="0.99480789"
                           y3="7.19899"
                           yFract="0.99398911"
                           z3="7.19782"
                           zFract="0.99382757"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09494"
                           xFract="0.01310869"
                           y3="2.09089"
                           yFract="0.28869632"
                           z3="1.74882"
                           zFract="0.24146554"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70528"
                           xFract="0.23545383"
                           y3="7.20668"
                           yFract="0.9950509"
                           z3="1.83023"
                           zFract="0.2527061"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93617"
                           xFract="0.2673336"
                           y3="1.8075"
                           yFract="0.24956769"
                           z3="7.23826"
                           zFract="0.99941125"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05464"
                           xFract="0.00754433"
                           y3="7.22269"
                           yFract="0.99726145"
                           z3="3.49376"
                           zFract="0.48239536"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23773"
                           xFract="0.99933808"
                           y3="1.74933"
                           yFract="0.24153596"
                           z3="5.25323"
                           zFract="0.72533139"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88039"
                           xFract="0.25963186"
                           y3="7.0756"
                           yFract="0.97695223"
                           z3="5.40841"
                           zFract="0.74675762"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89629"
                           xFract="0.26182723"
                           y3="1.87234"
                           yFract="0.25852037"
                           z3="3.63047"
                           zFract="0.50127138"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14748"
                           xFract="0.98687695"
                           y3="3.73309"
                           yFract="0.51544047"
                           z3="7.12861"
                           zFract="0.98427151"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20853"
                           xFract="0.99530633"
                           y3="5.21963"
                           yFract="0.72069212"
                           z3="1.88185"
                           zFract="0.25983345"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97183"
                           xFract="0.2722573"
                           y3="3.66547"
                           yFract="0.50610395"
                           z3="1.88902"
                           zFract="0.26082344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64424"
                           xFract="0.22702583"
                           y3="5.35656"
                           yFract="0.73959852"
                           z3="0.11656"
                           zFract="0.01609384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00396"
                           xFract="0.00054677"
                           y3="3.60811"
                           yFract="0.49818406"
                           z3="3.6178"
                           zFract="0.49952199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2213"
                           xFract="0.99706953"
                           y3="5.49012"
                           yFract="0.7580396"
                           z3="5.34476"
                           zFract="0.73796925"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77243"
                           xFract="0.24472546"
                           y3="3.67282"
                           yFract="0.50711879"
                           z3="5.40929"
                           zFract="0.74687913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81496"
                           xFract="0.25059772"
                           y3="5.41691"
                           yFract="0.74793125"
                           z3="3.5801"
                           zFract="0.49431662"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70235"
                           xFract="0.5111961"
                           y3="7.22801"
                           yFract="0.997996"
                           z3="7.21387"
                           zFract="0.99604364"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61788"
                           xFract="0.49953304"
                           y3="1.63006"
                           yFract="0.22506795"
                           z3="1.76981"
                           zFract="0.24436371"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47806"
                           xFract="0.75637444"
                           y3="0.07058"
                           yFract="0.00974522"
                           z3="1.81251"
                           zFract="0.25025944"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55031"
                           xFract="0.76635024"
                           y3="1.77852"
                           yFract="0.24556632"
                           z3="0.02357"
                           zFract="0.00325439"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56942"
                           xFract="0.492842"
                           y3="7.19412"
                           yFract="0.99331669"
                           z3="3.68278"
                           zFract="0.508494"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61648"
                           xFract="0.49933973"
                           y3="1.83646"
                           yFract="0.2535663"
                           z3="5.59315"
                           zFract="0.7722653"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.32637"
                           xFract="0.73543008"
                           y3="0.09407"
                           yFract="0.01298857"
                           z3="5.44468"
                           zFract="0.75176554"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29554"
                           xFract="0.73117328"
                           y3="1.70607"
                           yFract="0.23556291"
                           z3="3.54216"
                           zFract="0.48907812"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58673"
                           xFract="0.49523205"
                           y3="3.73919"
                           yFract="0.51628272"
                           z3="0.00422"
                           zFract="0.00058267"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66423"
                           xFract="0.50593274"
                           y3="5.55178"
                           yFract="0.76655321"
                           z3="1.88395"
                           zFract="0.2601234"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23352"
                           xFract="0.72260996"
                           y3="3.60981"
                           yFract="0.49841878"
                           z3="1.8493"
                           zFract="0.25533916"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31023"
                           xFract="0.73320157"
                           y3="5.43444"
                           yFract="0.75035167"
                           z3="0.05755"
                           zFract="0.00794612"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66076"
                           xFract="0.50545362"
                           y3="3.68811"
                           yFract="0.50922993"
                           z3="3.75799"
                           zFract="0.5188785"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63108"
                           xFract="0.5013556"
                           y3="5.3180"
                           yFract="0.7342744"
                           z3="5.44584"
                           zFract="0.75192571"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50759"
                           xFract="0.76045174"
                           y3="3.5921"
                           yFract="0.4959735"
                           z3="5.35612"
                           zFract="0.73953776"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57726"
                           xFract="0.77007132"
                           y3="5.50737"
                           yFract="0.76042137"
                           z3="3.67389"
                           zFract="0.50726653"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;;s2s8;s3s11;s2s8s11;s1s9;s4s8s13;s3s5s7s11s13s15;s7;s8s11;s18;s18s19;s3s7s16;s4s8s15;s6s22;s6s18s19s22s23;s11s12;s3s11s16s21s25;s10s18s20s24s25s26;s10s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s17s21s29;s6s9s14s22s24s29s30;s10s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.648">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19551"
                           xFract="0.99350862"
                           y3="7.19587"
                           yFract="0.99355832"
                           z3="7.19982"
                           zFract="0.99410371"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10094"
                           xFract="0.01393713"
                           y3="2.0784"
                           yFract="0.28697178"
                           z3="1.75671"
                           zFract="0.24255494"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70224"
                           xFract="0.23503408"
                           y3="7.20192"
                           yFract="0.99439367"
                           z3="1.83621"
                           zFract="0.25353178"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9356"
                           xFract="0.2672549"
                           y3="1.81728"
                           yFract="0.25091805"
                           z3="7.22976"
                           zFract="0.99823763"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04906"
                           xFract="0.00677388"
                           y3="7.21862"
                           yFract="0.99669949"
                           z3="3.49312"
                           zFract="0.482307"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23673"
                           xFract="0.9992"
                           y3="1.74704"
                           yFract="0.24121977"
                           z3="5.25583"
                           zFract="0.72569038"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88209"
                           xFract="0.25986659"
                           y3="7.08332"
                           yFract="0.97801816"
                           z3="5.40904"
                           zFract="0.74684461"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90066"
                           xFract="0.26243061"
                           y3="1.86373"
                           yFract="0.25733156"
                           z3="3.63803"
                           zFract="0.50231521"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14504"
                           xFract="0.98654005"
                           y3="3.73127"
                           yFract="0.51518918"
                           z3="7.12838"
                           zFract="0.98423975"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20142"
                           xFract="0.99432463"
                           y3="5.22807"
                           yFract="0.72185746"
                           z3="1.87988"
                           zFract="0.25956145"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97616"
                           xFract="0.27285515"
                           y3="3.67161"
                           yFract="0.50695172"
                           z3="1.89008"
                           zFract="0.26096979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6529"
                           xFract="0.22822154"
                           y3="5.35158"
                           yFract="0.73891091"
                           z3="0.10511"
                           zFract="0.0145129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23685"
                           xFract="0.99921657"
                           y3="3.60971"
                           yFract="0.49840498"
                           z3="3.61786"
                           zFract="0.49953027"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21412"
                           xFract="0.99607816"
                           y3="5.48033"
                           yFract="0.75668786"
                           z3="5.34291"
                           zFract="0.73771381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78276"
                           xFract="0.24615176"
                           y3="3.66498"
                           yFract="0.50603629"
                           z3="5.40275"
                           zFract="0.74597613"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81813"
                           xFract="0.25103541"
                           y3="5.41563"
                           yFract="0.74775451"
                           z3="3.58281"
                           zFract="0.4946908"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.71551"
                           xFract="0.51301314"
                           y3="7.2369"
                           yFract="0.99922348"
                           z3="7.21754"
                           zFract="0.99655037"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62617"
                           xFract="0.50067766"
                           y3="1.63284"
                           yFract="0.22545179"
                           z3="1.77977"
                           zFract="0.24573892"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47492"
                           xFract="0.75594088"
                           y3="0.07228"
                           yFract="0.00997995"
                           z3="1.8174"
                           zFract="0.25093462"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54784"
                           xFract="0.7660092"
                           y3="1.77561"
                           yFract="0.24516453"
                           z3="0.01779"
                           zFract="0.00245633"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56675"
                           xFract="0.49247334"
                           y3="7.19141"
                           yFract="0.99294252"
                           z3="3.67546"
                           zFract="0.5074833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61658"
                           xFract="0.49935354"
                           y3="1.83778"
                           yFract="0.25374856"
                           z3="5.59105"
                           zFract="0.77197535"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33773"
                           xFract="0.73699859"
                           y3="0.10134"
                           yFract="0.01399236"
                           z3="5.44822"
                           zFract="0.75225432"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29615"
                           xFract="0.7312575"
                           y3="1.71558"
                           yFract="0.23687598"
                           z3="3.53695"
                           zFract="0.48835875"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58012"
                           xFract="0.49431938"
                           y3="3.73756"
                           yFract="0.51605766"
                           z3="0.00265"
                           zFract="0.00036589"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65757"
                           xFract="0.50501317"
                           y3="5.54614"
                           yFract="0.76577447"
                           z3="1.88538"
                           zFract="0.26032085"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.23729"
                           xFract="0.7231305"
                           y3="3.60794"
                           yFract="0.49816059"
                           z3="1.85087"
                           zFract="0.25555594"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.31918"
                           xFract="0.73443733"
                           y3="5.43918"
                           yFract="0.75100614"
                           z3="0.05544"
                           zFract="0.00765479"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66042"
                           xFract="0.50540668"
                           y3="3.68623"
                           yFract="0.50897035"
                           z3="3.76476"
                           zFract="0.51981326"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62005"
                           xFract="0.49983266"
                           y3="5.32222"
                           yFract="0.73485707"
                           z3="5.44584"
                           zFract="0.75192571"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50586"
                           xFract="0.76021288"
                           y3="3.59934"
                           yFract="0.49697315"
                           z3="5.35476"
                           zFract="0.73934998"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57308"
                           xFract="0.76949417"
                           y3="5.50375"
                           yFract="0.75992154"
                           z3="3.66819"
                           zFract="0.50647951"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;;s2s8;s3s11;s6s10;s1s9s13;s4s8;s3s5s7s11s15;s7;s8s11;s18;s18s19;s3s7s16;s4s8s15;s6s22;s6s18s19s22s23;s11s12;s3s11s12s16s21s25;s10s13s18s20s24s25s26;s10s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s17s21s29;s6s9s13s14s22s24s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.649">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1868"
                           xFract="0.992306"
                           y3="7.19301"
                           yFract="0.99316343"
                           z3="7.20197"
                           zFract="0.99440057"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10649"
                           xFract="0.01470344"
                           y3="2.06501"
                           yFract="0.28512298"
                           z3="1.76441"
                           zFract="0.24361811"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69986"
                           xFract="0.23470547"
                           y3="7.19765"
                           yFract="0.99380409"
                           z3="1.84118"
                           zFract="0.254218"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93353"
                           xFract="0.26696908"
                           y3="1.82676"
                           yFract="0.25222699"
                           z3="7.22168"
                           zFract="0.997122"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04333"
                           xFract="0.00598272"
                           y3="7.21536"
                           yFract="0.99624937"
                           z3="3.4933"
                           zFract="0.48233185"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23606"
                           xFract="0.99910749"
                           y3="1.74471"
                           yFract="0.24089806"
                           z3="5.25927"
                           zFract="0.72616535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88317"
                           xFract="0.26001571"
                           y3="7.09182"
                           yFract="0.97919178"
                           z3="5.41032"
                           zFract="0.74702134"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90479"
                           xFract="0.26300085"
                           y3="1.85487"
                           yFract="0.25610823"
                           z3="3.64538"
                           zFract="0.50333005"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14289"
                           xFract="0.98624319"
                           y3="3.72855"
                           yFract="0.51481362"
                           z3="7.12851"
                           zFract="0.9842577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19429"
                           xFract="0.99334017"
                           y3="5.23725"
                           yFract="0.72312498"
                           z3="1.87715"
                           zFract="0.25918451"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98029"
                           xFract="0.2734254"
                           y3="3.67706"
                           yFract="0.50770422"
                           z3="1.89079"
                           zFract="0.26106783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66238"
                           xFract="0.22953048"
                           y3="5.34749"
                           yFract="0.73834619"
                           z3="0.09332"
                           zFract="0.01288501"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22747"
                           xFract="0.99792144"
                           y3="3.61091"
                           yFract="0.49857066"
                           z3="3.6182"
                           zFract="0.49957722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20741"
                           xFract="0.99515169"
                           y3="5.47092"
                           yFract="0.75538859"
                           z3="5.34195"
                           zFract="0.73758126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79256"
                           xFract="0.24750488"
                           y3="3.65695"
                           yFract="0.50492756"
                           z3="5.39678"
                           zFract="0.74515183"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82111"
                           xFract="0.25144687"
                           y3="5.41434"
                           yFract="0.7475764"
                           z3="3.58575"
                           zFract="0.49509674"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.72722"
                           xFract="0.51462998"
                           y3="0.00265"
                           yFract="0.00036589"
                           z3="7.22144"
                           zFract="0.99708886"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63373"
                           xFract="0.5017215"
                           y3="1.63654"
                           yFract="0.22596266"
                           z3="1.78951"
                           zFract="0.24708375"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47237"
                           xFract="0.7555888"
                           y3="0.07305"
                           yFract="0.01008626"
                           z3="1.82192"
                           zFract="0.25155871"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54506"
                           xFract="0.76562535"
                           y3="1.77361"
                           yFract="0.24488838"
                           z3="0.01207"
                           zFract="0.00166655"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56445"
                           xFract="0.49215577"
                           y3="7.18897"
                           yFract="0.99260562"
                           z3="3.66823"
                           zFract="0.50648503"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61693"
                           xFract="0.49940187"
                           y3="1.8394"
                           yFract="0.25397223"
                           z3="5.58776"
                           zFract="0.77152109"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34964"
                           xFract="0.73864305"
                           y3="0.10757"
                           yFract="0.01485256"
                           z3="5.4512"
                           zFract="0.75266578"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29752"
                           xFract="0.73144666"
                           y3="1.72572"
                           yFract="0.23827605"
                           z3="3.53264"
                           zFract="0.48776366"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57384"
                           xFract="0.49345228"
                           y3="3.73508"
                           yFract="0.51571524"
                           z3="0.00131"
                           zFract="0.00018088"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6509"
                           xFract="0.50409222"
                           y3="5.54039"
                           yFract="0.76498055"
                           z3="1.88652"
                           zFract="0.26047825"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24164"
                           xFract="0.72373112"
                           y3="3.60597"
                           yFract="0.49788858"
                           z3="1.85232"
                           zFract="0.25575614"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.32901"
                           xFract="0.73579459"
                           y3="5.44378"
                           yFract="0.75164128"
                           z3="0.05302"
                           zFract="0.00732065"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66011"
                           xFract="0.50536388"
                           y3="3.68371"
                           yFract="0.50862241"
                           z3="3.77039"
                           zFract="0.52059061"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60955"
                           xFract="0.49838288"
                           y3="5.32754"
                           yFract="0.73559163"
                           z3="5.44604"
                           zFract="0.75195332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50369"
                           xFract="0.75991326"
                           y3="3.60622"
                           yFract="0.4979231"
                           z3="5.35389"
                           zFract="0.73922986"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.56735"
                           xFract="0.76870301"
                           y3="5.50006"
                           yFract="0.75941205"
                           z3="3.66218"
                           zFract="0.50564969"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;;s2s8;s3s11;s6s10;s1s9s13;s4s8;s3s5s7s11s15;s4;s8s11;s18;s18s19;s3s7s16;s4s8s15s17;s6s17s22;s6s18s19s22s23;s11s12;s3s11s12s16s21s25;s10s13s18s20s24s25s26;s10s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s29;s6s9s13s14s22s24s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.650">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17888"
                           xFract="0.99121246"
                           y3="7.19038"
                           yFract="0.9928003"
                           z3="7.20426"
                           zFract="0.99471676"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1116"
                           xFract="0.01540899"
                           y3="2.05082"
                           yFract="0.28316371"
                           z3="1.77187"
                           zFract="0.24464814"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69816"
                           xFract="0.23447075"
                           y3="7.1939"
                           yFract="0.99328632"
                           z3="1.84506"
                           zFract="0.25475373"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93001"
                           xFract="0.26648307"
                           y3="1.83586"
                           yFract="0.25348345"
                           z3="7.21414"
                           zFract="0.99608092"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03746"
                           xFract="0.00517223"
                           y3="7.21291"
                           yFract="0.99591109"
                           z3="3.49431"
                           zFract="0.4824713"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23571"
                           xFract="0.99905917"
                           y3="1.7424"
                           yFract="0.24057911"
                           z3="5.26349"
                           zFract="0.72674802"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88359"
                           xFract="0.2600737"
                           y3="7.10104"
                           yFract="0.98046482"
                           z3="5.41223"
                           zFract="0.74728506"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90863"
                           xFract="0.26353106"
                           y3="1.84581"
                           yFract="0.25485728"
                           z3="3.65249"
                           zFract="0.50431176"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14108"
                           xFract="0.98599328"
                           y3="3.72495"
                           yFract="0.51431656"
                           z3="7.12904"
                           zFract="0.98433088"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18726"
                           xFract="0.99236951"
                           y3="5.2471"
                           yFract="0.724485"
                           z3="1.87364"
                           zFract="0.25869987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98413"
                           xFract="0.2739556"
                           y3="3.68175"
                           yFract="0.50835178"
                           z3="1.89121"
                           zFract="0.26112582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67255"
                           xFract="0.23093469"
                           y3="5.34432"
                           yFract="0.7379085"
                           z3="0.08125"
                           zFract="0.01121846"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21844"
                           xFract="0.99667464"
                           y3="3.61167"
                           yFract="0.4986756"
                           z3="3.61876"
                           zFract="0.49965454"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20125"
                           xFract="0.99430116"
                           y3="5.46194"
                           yFract="0.75414869"
                           z3="5.34185"
                           zFract="0.73756746"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80168"
                           xFract="0.2487641"
                           y3="3.64878"
                           yFract="0.5037995"
                           z3="5.39139"
                           zFract="0.74440761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82381"
                           xFract="0.25181967"
                           y3="5.41304"
                           yFract="0.7473969"
                           z3="3.58891"
                           zFract="0.49553305"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.73743"
                           xFract="0.51603971"
                           y3="0.01029"
                           yFract="0.00142078"
                           z3="7.22555"
                           zFract="0.99765634"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64044"
                           xFract="0.50264797"
                           y3="1.64116"
                           yFract="0.22660056"
                           z3="1.79891"
                           zFract="0.24838164"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47039"
                           xFract="0.75531541"
                           y3="0.0729"
                           yFract="0.01006555"
                           z3="1.82607"
                           zFract="0.25213172"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54201"
                           xFract="0.76520423"
                           y3="1.77258"
                           yFract="0.24474617"
                           z3="0.00648"
                           zFract="0.00089472"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5626"
                           xFract="0.49190034"
                           y3="7.18682"
                           yFract="0.99230876"
                           z3="3.66116"
                           zFract="0.50550885"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61759"
                           xFract="0.49949299"
                           y3="1.84126"
                           yFract="0.25422905"
                           z3="5.58331"
                           zFract="0.77090666"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36197"
                           xFract="0.74034549"
                           y3="0.11273"
                           yFract="0.01556502"
                           z3="5.4535"
                           zFract="0.75298335"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29966"
                           xFract="0.73174214"
                           y3="1.7364"
                           yFract="0.23975067"
                           z3="3.5293"
                           zFract="0.48730249"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56802"
                           xFract="0.4926487"
                           y3="3.73185"
                           yFract="0.51526926"
                           z3="0.00022"
                           zFract="0.00003038"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64432"
                           xFract="0.5031837"
                           y3="5.53456"
                           yFract="0.76417558"
                           z3="1.88731"
                           zFract="0.26058733"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24653"
                           xFract="0.7244063"
                           y3="3.60394"
                           yFract="0.49760829"
                           z3="1.8536"
                           zFract="0.25593288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33955"
                           xFract="0.73724989"
                           y3="5.44818"
                           yFract="0.7522488"
                           z3="0.05032"
                           zFract="0.00694785"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65985"
                           xFract="0.50532798"
                           y3="3.68058"
                           yFract="0.50819024"
                           z3="3.77482"
                           zFract="0.52120228"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59967"
                           xFract="0.49701872"
                           y3="5.33395"
                           yFract="0.73647668"
                           z3="5.44646"
                           zFract="0.75201132"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50107"
                           xFract="0.7595515"
                           y3="3.6127"
                           yFract="0.49881782"
                           z3="5.35355"
                           zFract="0.73918291"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.56008"
                           xFract="0.76769922"
                           y3="5.49632"
                           yFract="0.75889566"
                           z3="3.65592"
                           zFract="0.50478535"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;;s2s8;s3s11;s6s10;s1s9s13;s4s8;s3s5s7s11s15;s4;s8s11;s18;s18s19;s3s7s16;s4s8s15s17;s6s17s22;s6s13s18s19s22s23;s11s12;s3s11s12s16s21s25;s10s13s18s20s24s25s26;s10s25s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s29;s6s9s13s14s22s24s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.651">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17186"
                           xFract="0.99024318"
                           y3="7.18797"
                           yFract="0.99246754"
                           z3="7.20671"
                           zFract="0.99505504"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11629"
                           xFract="0.01605656"
                           y3="2.03595"
                           yFract="0.28111056"
                           z3="1.77907"
                           zFract="0.24564227"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69714"
                           xFract="0.23432991"
                           y3="7.19067"
                           yFract="0.99284034"
                           z3="1.84784"
                           zFract="0.25513757"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92511"
                           xFract="0.26580651"
                           y3="1.84451"
                           yFract="0.25467779"
                           z3="7.20721"
                           zFract="0.99512408"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03149"
                           xFract="0.00434793"
                           y3="7.21123"
                           yFract="0.99567913"
                           z3="3.49617"
                           zFract="0.48272812"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2357"
                           xFract="0.99905779"
                           y3="1.74019"
                           yFract="0.24027397"
                           z3="5.26844"
                           zFract="0.72743149"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88335"
                           xFract="0.26004056"
                           y3="7.11092"
                           yFract="0.98182899"
                           z3="5.41475"
                           zFract="0.74763301"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91213"
                           xFract="0.26401431"
                           y3="1.83663"
                           yFract="0.25358977"
                           z3="3.65927"
                           zFract="0.50524789"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.13966"
                           xFract="0.98579722"
                           y3="3.72048"
                           yFract="0.51369937"
                           z3="7.12998"
                           zFract="0.98446067"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18046"
                           xFract="0.99143061"
                           y3="5.2575"
                           yFract="0.72592096"
                           z3="1.86939"
                           zFract="0.25811306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98756"
                           xFract="0.27442919"
                           y3="3.68562"
                           yFract="0.50888613"
                           z3="1.89136"
                           zFract="0.26114653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68326"
                           xFract="0.23241345"
                           y3="5.34208"
                           yFract="0.73759921"
                           z3="0.0690"
                           zFract="0.00952707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20985"
                           xFract="0.99548859"
                           y3="3.61201"
                           yFract="0.49872254"
                           z3="3.61946"
                           zFract="0.49975119"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1957"
                           xFract="0.99353485"
                           y3="5.45348"
                           yFract="0.75298059"
                           z3="5.34258"
                           zFract="0.73766825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81002"
                           xFract="0.24991564"
                           y3="3.64054"
                           yFract="0.50266178"
                           z3="5.38657"
                           zFract="0.7437421"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82616"
                           xFract="0.25214414"
                           y3="5.41174"
                           yFract="0.74721741"
                           z3="3.59232"
                           zFract="0.49600388"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.74614"
                           xFract="0.51724233"
                           y3="0.0173"
                           yFract="0.00238867"
                           z3="7.22984"
                           zFract="0.99824868"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64618"
                           xFract="0.50344051"
                           y3="1.64667"
                           yFract="0.22736135"
                           z3="1.80787"
                           zFract="0.24961878"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46896"
                           xFract="0.75511797"
                           y3="0.07185"
                           yFract="0.00992057"
                           z3="1.82985"
                           zFract="0.25265363"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53872"
                           xFract="0.76474997"
                           y3="1.77256"
                           yFract="0.24474341"
                           z3="0.00113"
                           zFract="0.00015602"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56126"
                           xFract="0.49171532"
                           y3="7.18497"
                           yFract="0.99205332"
                           z3="3.65434"
                           zFract="0.50456719"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61859"
                           xFract="0.49963107"
                           y3="1.84329"
                           yFract="0.25450934"
                           z3="5.57775"
                           zFract="0.77013897"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37457"
                           xFract="0.74208522"
                           y3="0.11679"
                           yFract="0.01612559"
                           z3="5.45504"
                           zFract="0.75319599"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30259"
                           xFract="0.73214669"
                           y3="1.7475"
                           yFract="0.24128329"
                           z3="3.52699"
                           zFract="0.48698354"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56279"
                           xFract="0.49192657"
                           y3="3.72793"
                           yFract="0.51472801"
                           z3="7.2419"
                           zFract="0.99991384"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63791"
                           xFract="0.50229865"
                           y3="5.52866"
                           yFract="0.76336095"
                           z3="1.88767"
                           zFract="0.26063704"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25191"
                           xFract="0.72514913"
                           y3="3.6019"
                           yFract="0.49732662"
                           z3="1.85464"
                           zFract="0.25607647"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3506"
                           xFract="0.7387756"
                           y3="5.45231"
                           yFract="0.75281904"
                           z3="0.04737"
                           zFract="0.00654054"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65966"
                           xFract="0.50530174"
                           y3="3.6769"
                           yFract="0.50768213"
                           z3="3.77803"
                           zFract="0.52164549"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59049"
                           xFract="0.4957512"
                           y3="5.34139"
                           yFract="0.73750394"
                           z3="5.44714"
                           zFract="0.75210521"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49799"
                           xFract="0.75912624"
                           y3="3.61877"
                           yFract="0.49965592"
                           z3="5.35377"
                           zFract="0.73921329"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55133"
                           xFract="0.76649107"
                           y3="5.49259"
                           yFract="0.75838064"
                           z3="3.64948"
                           zFract="0.50389616"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;;s2s8;s3s11;s6s10;s1s9s13;s4s8;s3s5s7s11s15;s4;s8s11;s18;s18s19;s3s7s16;s4s8s15s17;s6s17s22;s6s13s18s19s22s23;s4s15s22;s3s11s12s16s21;s10s13s18s20s24s26;s10s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s25s29;s6s9s13s14s22s24s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.652">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1658"
                           xFract="0.98940646"
                           y3="7.18579"
                           yFract="0.99216654"
                           z3="7.20932"
                           zFract="0.99541541"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12056"
                           xFract="0.01664613"
                           y3="2.02048"
                           yFract="0.27897457"
                           z3="1.78596"
                           zFract="0.24659359"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.6968"
                           xFract="0.23428297"
                           y3="7.18794"
                           yFract="0.9924634"
                           z3="1.84949"
                           zFract="0.25536539"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91891"
                           xFract="0.26495045"
                           y3="1.85266"
                           yFract="0.25580309"
                           z3="7.20095"
                           zFract="0.99425974"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02547"
                           xFract="0.00351673"
                           y3="7.21028"
                           yFract="0.99554796"
                           z3="3.49891"
                           zFract="0.48310644"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23605"
                           xFract="0.99910611"
                           y3="1.73812"
                           yFract="0.23998816"
                           z3="5.27406"
                           zFract="0.72820746"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88243"
                           xFract="0.25991353"
                           y3="7.12139"
                           yFract="0.98327462"
                           z3="5.41785"
                           zFract="0.74806104"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91525"
                           xFract="0.2644451"
                           y3="1.82737"
                           yFract="0.25231121"
                           z3="3.6657"
                           zFract="0.50613571"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.13868"
                           xFract="0.9856619"
                           y3="3.71519"
                           yFract="0.51296896"
                           z3="7.13138"
                           zFract="0.98465397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17396"
                           xFract="0.99053313"
                           y3="5.26837"
                           yFract="0.72742182"
                           z3="1.86442"
                           zFract="0.25742683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.99049"
                           xFract="0.27483375"
                           y3="3.68863"
                           yFract="0.50930173"
                           z3="1.89128"
                           zFract="0.26113548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69436"
                           xFract="0.23394607"
                           y3="5.34077"
                           yFract="0.73741834"
                           z3="0.05663"
                           zFract="0.0078191"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20178"
                           xFract="0.99437434"
                           y3="3.61194"
                           yFract="0.49871288"
                           z3="3.62023"
                           zFract="0.49985751"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19079"
                           xFract="0.99285691"
                           y3="5.44556"
                           yFract="0.75188705"
                           z3="5.34406"
                           zFract="0.7378726"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81748"
                           xFract="0.25094566"
                           y3="3.63226"
                           yFract="0.50151853"
                           z3="5.38231"
                           zFract="0.74315391"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82807"
                           xFract="0.25240786"
                           y3="5.41045"
                           yFract="0.74703929"
                           z3="3.59598"
                           zFract="0.49650923"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.75331"
                           xFract="0.51823232"
                           y3="0.02368"
                           yFract="0.00326958"
                           z3="7.23428"
                           zFract="0.99886172"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65088"
                           xFract="0.50408946"
                           y3="1.65305"
                           yFract="0.22824225"
                           z3="1.81629"
                           zFract="0.25078136"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46805"
                           xFract="0.75499232"
                           y3="0.06995"
                           yFract="0.00965824"
                           z3="1.83327"
                           zFract="0.25312584"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53525"
                           xFract="0.76427085"
                           y3="1.77358"
                           yFract="0.24488424"
                           z3="7.23859"
                           zFract="0.99945682"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56048"
                           xFract="0.49160762"
                           y3="7.18343"
                           yFract="0.99184069"
                           z3="3.64783"
                           zFract="0.50366833"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61996"
                           xFract="0.49982023"
                           y3="1.84542"
                           yFract="0.25480344"
                           z3="5.57115"
                           zFract="0.76922769"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38732"
                           xFract="0.74384565"
                           y3="0.11972"
                           yFract="0.01653015"
                           z3="5.45574"
                           zFract="0.75329264"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3063"
                           xFract="0.73265895"
                           y3="1.75893"
                           yFract="0.24286147"
                           z3="3.52576"
                           zFract="0.48681371"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55826"
                           xFract="0.4913011"
                           y3="3.72339"
                           yFract="0.51410116"
                           z3="7.24129"
                           zFract="0.99982962"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63175"
                           xFract="0.50144811"
                           y3="5.52274"
                           yFract="0.76254356"
                           z3="1.88754"
                           zFract="0.26061909"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25776"
                           xFract="0.72595686"
                           y3="3.59988"
                           yFract="0.49704771"
                           z3="1.85538"
                           zFract="0.25617865"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36198"
                           xFract="0.74034687"
                           y3="5.45611"
                           yFract="0.75334372"
                           z3="0.04417"
                           zFract="0.0060987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65954"
                           xFract="0.50528517"
                           y3="3.67272"
                           yFract="0.50710498"
                           z3="3.78001"
                           zFract="0.52191888"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58206"
                           xFract="0.49458725"
                           y3="5.34983"
                           yFract="0.73866928"
                           z3="5.44808"
                           zFract="0.75223499"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49445"
                           xFract="0.75863746"
                           y3="3.6244"
                           yFract="0.50043327"
                           z3="5.35459"
                           zFract="0.73932651"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54118"
                           xFract="0.76508963"
                           y3="5.48889"
                           yFract="0.75786977"
                           z3="3.64294"
                           zFract="0.50299316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;;s2s8;s3s11;s6s10;s1s9s13;s4s8;s3s5s7s11s15;s4;s8s11;s18;s6s9s17;s3s7s16;s4s8s15s17s20;s6s17s20s22;s6s13s18s19s22s23;s4s15s22;s3s11s12s16s21;s10s13s18s24s26;s10s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s25s29;s6s9s13s14s20s22s24s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.653">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16078"
                           xFract="0.98871333"
                           y3="7.18384"
                           yFract="0.9918973"
                           z3="7.21209"
                           zFract="0.99579787"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12442"
                           xFract="0.01717909"
                           y3="2.00453"
                           yFract="0.2767723"
                           z3="1.79255"
                           zFract="0.24750349"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69712"
                           xFract="0.23432715"
                           y3="7.18571"
                           yFract="0.9921555"
                           z3="1.85003"
                           zFract="0.25543995"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91147"
                           xFract="0.26392318"
                           y3="1.86025"
                           yFract="0.25685106"
                           z3="7.19541"
                           zFract="0.99349481"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01942"
                           xFract="0.00268139"
                           y3="7.21003"
                           yFract="0.99551344"
                           z3="3.50251"
                           zFract="0.48360351"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23678"
                           xFract="0.99920691"
                           y3="1.73625"
                           yFract="0.23972996"
                           z3="5.2803"
                           zFract="0.72906904"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88084"
                           xFract="0.259694"
                           y3="7.13239"
                           yFract="0.98479342"
                           z3="5.4215"
                           zFract="0.748565"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91793"
                           xFract="0.26481514"
                           y3="1.81808"
                           yFract="0.25102851"
                           z3="3.6717"
                           zFract="0.50696415"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.13819"
                           xFract="0.98559425"
                           y3="3.70909"
                           yFract="0.51212671"
                           z3="7.13324"
                           zFract="0.98491079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16787"
                           xFract="0.98969227"
                           y3="5.27961"
                           yFract="0.72897377"
                           z3="1.85878"
                           zFract="0.2566481"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.99281"
                           xFract="0.27515408"
                           y3="3.69075"
                           yFract="0.50959445"
                           z3="1.8910"
                           zFract="0.26109682"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70574"
                           xFract="0.23551734"
                           y3="5.34037"
                           yFract="0.73736311"
                           z3="0.04422"
                           zFract="0.00610561"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19429"
                           xFract="0.99334017"
                           y3="3.61147"
                           yFract="0.49864799"
                           z3="3.62101"
                           zFract="0.49996521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18656"
                           xFract="0.99227286"
                           y3="5.43825"
                           yFract="0.75087773"
                           z3="5.34624"
                           zFract="0.7381736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82399"
                           xFract="0.25184452"
                           y3="3.6240"
                           yFract="0.50037805"
                           z3="5.37859"
                           zFract="0.74264027"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8295"
                           xFract="0.25260531"
                           y3="5.40918"
                           yFract="0.74686394"
                           z3="3.59989"
                           zFract="0.4970491"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.75897"
                           xFract="0.51901381"
                           y3="0.02942"
                           yFract="0.00406212"
                           z3="7.23883"
                           zFract="0.99948996"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65449"
                           xFract="0.5045879"
                           y3="1.66026"
                           yFract="0.22923776"
                           z3="1.8241"
                           zFract="0.25185971"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4676"
                           xFract="0.75493019"
                           y3="0.06726"
                           yFract="0.00928682"
                           z3="1.83633"
                           zFract="0.25354835"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53161"
                           xFract="0.76376827"
                           y3="1.77562"
                           yFract="0.24516591"
                           z3="7.2339"
                           zFract="0.99880925"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56027"
                           xFract="0.49157863"
                           y3="7.18221"
                           yFract="0.99167224"
                           z3="3.64169"
                           zFract="0.50282056"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62173"
                           xFract="0.50006462"
                           y3="1.84756"
                           yFract="0.25509891"
                           z3="5.56359"
                           zFract="0.76818385"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40009"
                           xFract="0.74560885"
                           y3="0.12153"
                           yFract="0.01678006"
                           z3="5.45555"
                           zFract="0.7532664"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31081"
                           xFract="0.73328166"
                           y3="1.77055"
                           yFract="0.24446588"
                           z3="3.52563"
                           zFract="0.48679576"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55455"
                           xFract="0.49078885"
                           y3="3.71831"
                           yFract="0.51339975"
                           z3="7.24091"
                           zFract="0.99977715"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62591"
                           xFract="0.50064177"
                           y3="5.51683"
                           yFract="0.76172754"
                           z3="1.88686"
                           zFract="0.2605252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26405"
                           xFract="0.72682534"
                           y3="3.59793"
                           yFract="0.49677847"
                           z3="1.85577"
                           zFract="0.2562325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37353"
                           xFract="0.74194162"
                           y3="5.45953"
                           yFract="0.75381593"
                           z3="0.04076"
                           zFract="0.00562787"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6595"
                           xFract="0.50527965"
                           y3="3.66812"
                           yFract="0.50646984"
                           z3="3.78076"
                           zFract="0.52202243"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57444"
                           xFract="0.49353513"
                           y3="5.35917"
                           yFract="0.73995889"
                           z3="5.44929"
                           zFract="0.75240206"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49044"
                           xFract="0.75808378"
                           y3="3.62958"
                           yFract="0.50114849"
                           z3="5.35602"
                           zFract="0.73952396"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52971"
                           xFract="0.76350593"
                           y3="5.48524"
                           yFract="0.7573658"
                           z3="3.63637"
                           zFract="0.50208601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;;s2s8;s3s11;s6s10;s1s9s13;s4s8;s3s5s7s11s15;s4;s8s11;s18;s6s9s17;s3s7s16;s4s8s15s17s20;s6s17s20s22;s6s13s18s19s22s23;s4s15s22;s3s11s12s16s21;s10s13s18s24s26;s10s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s25s29;s6s9s13s14s20s22s24s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.654">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15686"
                           xFract="0.98817208"
                           y3="7.18214"
                           yFract="0.99166258"
                           z3="7.21503"
                           zFract="0.99620381"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12788"
                           xFract="0.01765683"
                           y3="1.98819"
                           yFract="0.27451618"
                           z3="1.7988"
                           zFract="0.24836645"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69809"
                           xFract="0.23446108"
                           y3="7.18395"
                           yFract="0.99191249"
                           z3="1.84949"
                           zFract="0.25536539"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90291"
                           xFract="0.26274128"
                           y3="1.86723"
                           yFract="0.25781482"
                           z3="7.1906"
                           zFract="0.99283068"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01339"
                           xFract="0.0018488"
                           y3="7.21041"
                           yFract="0.99556591"
                           z3="3.50696"
                           zFract="0.48421793"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23787"
                           xFract="0.99935741"
                           y3="1.73466"
                           yFract="0.23951042"
                           z3="5.28712"
                           zFract="0.7300107"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87858"
                           xFract="0.25938195"
                           y3="7.14386"
                           yFract="0.98637712"
                           z3="5.42566"
                           zFract="0.74913939"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92015"
                           xFract="0.26512166"
                           y3="1.80882"
                           yFract="0.24974995"
                           z3="3.67724"
                           zFract="0.50772907"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.13823"
                           xFract="0.98559977"
                           y3="3.70226"
                           yFract="0.51118367"
                           z3="7.1356"
                           zFract="0.98523664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16227"
                           xFract="0.98891906"
                           y3="5.29112"
                           yFract="0.73056299"
                           z3="1.85254"
                           zFract="0.25578652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.99443"
                           xFract="0.27537776"
                           y3="3.69198"
                           yFract="0.50976428"
                           z3="1.89053"
                           zFract="0.26103193"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71726"
                           xFract="0.23710795"
                           y3="5.34086"
                           yFract="0.73743076"
                           z3="0.03184"
                           zFract="0.00439626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18744"
                           xFract="0.99239436"
                           y3="3.61064"
                           yFract="0.49853338"
                           z3="3.62172"
                           zFract="0.50006324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18303"
                           xFract="0.99178546"
                           y3="5.43156"
                           yFract="0.74995402"
                           z3="5.34902"
                           zFract="0.73855744"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82951"
                           xFract="0.25260669"
                           y3="3.61583"
                           yFract="0.49924999"
                           z3="5.37541"
                           zFract="0.7422012"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83038"
                           xFract="0.25272681"
                           y3="5.40794"
                           yFract="0.74669273"
                           z3="3.60404"
                           zFract="0.4976221"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.76314"
                           xFract="0.51958958"
                           y3="0.03454"
                           yFract="0.00476906"
                           z3="0.00094"
                           zFract="0.00012979"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65699"
                           xFract="0.50493309"
                           y3="1.66825"
                           yFract="0.23034097"
                           z3="1.83124"
                           zFract="0.25284555"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46756"
                           xFract="0.75492466"
                           y3="0.06386"
                           yFract="0.00881737"
                           z3="1.83905"
                           zFract="0.25392391"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52784"
                           xFract="0.76324773"
                           y3="1.77867"
                           yFract="0.24558704"
                           z3="7.22963"
                           zFract="0.99821968"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56068"
                           xFract="0.49163524"
                           y3="7.18132"
                           yFract="0.99154935"
                           z3="3.63596"
                           zFract="0.5020294"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6239"
                           xFract="0.50036424"
                           y3="1.84964"
                           yFract="0.25538611"
                           z3="5.55519"
                           zFract="0.76702404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41273"
                           xFract="0.7473541"
                           y3="0.1222"
                           yFract="0.01687257"
                           z3="5.45447"
                           zFract="0.75311728"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31611"
                           xFract="0.73401345"
                           y3="1.78225"
                           yFract="0.24608134"
                           z3="3.5266"
                           zFract="0.48692969"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55173"
                           xFract="0.49039948"
                           y3="3.71275"
                           yFract="0.51263206"
                           z3="7.24073"
                           zFract="0.9997523"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62046"
                           xFract="0.49988927"
                           y3="5.51093"
                           yFract="0.76091291"
                           z3="1.88561"
                           zFract="0.26035261"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.27075"
                           xFract="0.72775044"
                           y3="3.59608"
                           yFract="0.49652304"
                           z3="1.85575"
                           zFract="0.25622973"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38507"
                           xFract="0.74353499"
                           y3="5.46253"
                           yFract="0.75423016"
                           z3="0.03714"
                           zFract="0.00512805"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65952"
                           xFract="0.50528241"
                           y3="3.66318"
                           yFract="0.50578776"
                           z3="3.7803"
                           zFract="0.52195892"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56766"
                           xFract="0.49259899"
                           y3="5.36932"
                           yFract="0.74136033"
                           z3="5.45077"
                           zFract="0.75260641"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48598"
                           xFract="0.75746798"
                           y3="3.63429"
                           yFract="0.50179882"
                           z3="5.35808"
                           zFract="0.73980839"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51704"
                           xFract="0.76175654"
                           y3="5.48166"
                           yFract="0.7568715"
                           z3="3.62984"
                           zFract="0.50118439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;;s2s8;s3s11;s6s10;s1s9s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s6s9;s3s7s16;s4s8s15s20;s6s20s22;s6s13s18s19s22s23;s4s15s22;s3s11s12s16s21;s10s13s18s24s26;s10s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s25s29;s6s9s13s14s20s22s24s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.655">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15407"
                           xFract="0.98778685"
                           y3="7.18071"
                           yFract="0.99146513"
                           z3="7.21814"
                           zFract="0.99663322"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13093"
                           xFract="0.01807795"
                           y3="1.97154"
                           yFract="0.27221725"
                           z3="1.80472"
                           zFract="0.24918385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69967"
                           xFract="0.23467924"
                           y3="7.18263"
                           yFract="0.99173023"
                           z3="1.84791"
                           zFract="0.25514724"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89332"
                           xFract="0.26141715"
                           y3="1.87358"
                           yFract="0.25869158"
                           z3="7.18655"
                           zFract="0.99227148"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00743"
                           xFract="0.00102589"
                           y3="7.21136"
                           yFract="0.99569708"
                           z3="3.51224"
                           zFract="0.48494696"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23933"
                           xFract="0.99955899"
                           y3="1.73338"
                           yFract="0.23933369"
                           z3="5.29446"
                           zFract="0.73102416"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87567"
                           xFract="0.25898016"
                           y3="7.15571"
                           yFract="0.98801329"
                           z3="5.43029"
                           zFract="0.74977867"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92185"
                           xFract="0.26535639"
                           y3="1.79963"
                           yFract="0.24848105"
                           z3="3.68227"
                           zFract="0.50842358"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.13884"
                           xFract="0.985684"
                           y3="3.69473"
                           yFract="0.51014398"
                           z3="7.13845"
                           zFract="0.98563015"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15723"
                           xFract="0.98822317"
                           y3="5.30282"
                           yFract="0.73217845"
                           z3="1.84575"
                           zFract="0.254849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.99527"
                           xFract="0.27549374"
                           y3="3.6923"
                           yFract="0.50980846"
                           z3="1.8899"
                           zFract="0.26094494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72881"
                           xFract="0.2387027"
                           y3="5.34221"
                           yFract="0.73761716"
                           z3="0.01956"
                           zFract="0.00270072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18129"
                           xFract="0.99154521"
                           y3="3.60948"
                           yFract="0.49837322"
                           z3="3.62233"
                           zFract="0.50014746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1802"
                           xFract="0.99139471"
                           y3="5.42551"
                           yFract="0.74911868"
                           z3="5.35234"
                           zFract="0.73901585"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83398"
                           xFract="0.25322388"
                           y3="3.60782"
                           yFract="0.49814402"
                           z3="5.37275"
                           zFract="0.74183392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83069"
                           xFract="0.25276961"
                           y3="5.40675"
                           yFract="0.74652842"
                           z3="3.60842"
                           zFract="0.49822686"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.76586"
                           xFract="0.51996514"
                           y3="0.03906"
                           yFract="0.00539315"
                           z3="0.00561"
                           zFract="0.00077459"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65837"
                           xFract="0.50512363"
                           y3="1.67696"
                           yFract="0.23154359"
                           z3="1.83767"
                           zFract="0.25373337"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46785"
                           xFract="0.75496471"
                           y3="0.05983"
                           yFract="0.00826093"
                           z3="1.84145"
                           zFract="0.25425528"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52395"
                           xFract="0.76271062"
                           y3="1.7827"
                           yFract="0.24614347"
                           z3="7.22582"
                           zFract="0.99769362"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56169"
                           xFract="0.49177469"
                           y3="7.18076"
                           yFract="0.99147203"
                           z3="3.63067"
                           zFract="0.50129899"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62648"
                           xFract="0.50072047"
                           y3="1.85158"
                           yFract="0.25565397"
                           z3="5.54605"
                           zFract="0.76576205"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42513"
                           xFract="0.74906621"
                           y3="0.12175"
                           yFract="0.01681044"
                           z3="5.45248"
                           zFract="0.75284252"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32219"
                           xFract="0.73485293"
                           y3="1.79391"
                           yFract="0.24769127"
                           z3="3.52866"
                           zFract="0.48721413"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54988"
                           xFract="0.49014404"
                           y3="3.70677"
                           yFract="0.51180638"
                           z3="7.24075"
                           zFract="0.99975506"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61545"
                           xFract="0.49919752"
                           y3="5.50509"
                           yFract="0.76010656"
                           z3="1.88374"
                           zFract="0.26009441"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.27783"
                           xFract="0.728728"
                           y3="3.59437"
                           yFract="0.49628693"
                           z3="1.85527"
                           zFract="0.25616346"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39646"
                           xFract="0.74510764"
                           y3="5.46507"
                           yFract="0.75458086"
                           z3="0.03332"
                           zFract="0.00460061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6596"
                           xFract="0.50529346"
                           y3="3.65797"
                           yFract="0.5050684"
                           z3="3.77866"
                           zFract="0.52173248"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56177"
                           xFract="0.49178574"
                           y3="5.38019"
                           yFract="0.74286119"
                           z3="5.45248"
                           zFract="0.75284252"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48106"
                           xFract="0.75678866"
                           y3="3.63856"
                           yFract="0.50238839"
                           z3="5.36078"
                           zFract="0.74018119"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50332"
                           xFract="0.75986217"
                           y3="5.47816"
                           yFract="0.75638824"
                           z3="3.62343"
                           zFract="0.50029934"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;;;s2s8;s3s11;s6s10;s1s9s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s6s9;s3s7s16;s4s8s15s20;s6s20s22;s6s13s18s19s22s23;s4s15s22;s3s11s12s16s21;s10s13s18s24s26;s10s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s25s29;s6s9s13s14s20s22s24s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.656">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15246"
                           xFract="0.98756456"
                           y3="7.1796"
                           yFract="0.99131187"
                           z3="7.2214"
                           zFract="0.99708334"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13357"
                           xFract="0.01844247"
                           y3="1.95469"
                           yFract="0.26989072"
                           z3="1.81029"
                           zFract="0.24995292"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70184"
                           xFract="0.23497886"
                           y3="7.18174"
                           yFract="0.99160735"
                           z3="1.84534"
                           zFract="0.25479239"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88282"
                           xFract="0.25996738"
                           y3="1.87924"
                           yFract="0.25947308"
                           z3="7.18325"
                           zFract="0.99181584"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00158"
                           xFract="0.00021816"
                           y3="7.21282"
                           yFract="0.99589867"
                           z3="3.5183"
                           zFract="0.48578369"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24117"
                           xFract="0.99981305"
                           y3="1.73248"
                           yFract="0.23920942"
                           z3="5.30228"
                           zFract="0.73210389"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87214"
                           xFract="0.25849276"
                           y3="7.16787"
                           yFract="0.98969227"
                           z3="5.43534"
                           zFract="0.75047594"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92301"
                           xFract="0.26551655"
                           y3="1.79056"
                           yFract="0.24722873"
                           z3="3.68674"
                           zFract="0.50904077"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14006"
                           xFract="0.98585245"
                           y3="3.68658"
                           yFract="0.50901868"
                           z3="7.14181"
                           zFract="0.98609407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15281"
                           xFract="0.98761288"
                           y3="5.31462"
                           yFract="0.73380772"
                           z3="1.83852"
                           zFract="0.25385073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.99523"
                           xFract="0.27548821"
                           y3="3.69172"
                           yFract="0.50972838"
                           z3="1.88913"
                           zFract="0.26083862"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74027"
                           xFract="0.24028502"
                           y3="5.34438"
                           yFract="0.73791678"
                           z3="0.00745"
                           zFract="0.00102865"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17587"
                           xFract="0.99079685"
                           y3="3.60804"
                           yFract="0.49817439"
                           z3="3.62278"
                           zFract="0.5002096"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17807"
                           xFract="0.99110062"
                           y3="5.42012"
                           yFract="0.74837446"
                           z3="5.35612"
                           zFract="0.73953776"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83738"
                           xFract="0.25369333"
                           y3="3.60002"
                           yFract="0.49706704"
                           z3="5.37057"
                           zFract="0.74153292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83038"
                           xFract="0.25272681"
                           y3="5.40563"
                           yFract="0.74637378"
                           z3="3.61302"
                           zFract="0.498862"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.76716"
                           xFract="0.52014463"
                           y3="0.0430"
                           yFract="0.00593716"
                           z3="0.01026"
                           zFract="0.00141663"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65865"
                           xFract="0.50516229"
                           y3="1.68632"
                           yFract="0.23283596"
                           z3="1.84335"
                           zFract="0.25451762"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46843"
                           xFract="0.75504479"
                           y3="0.05528"
                           yFract="0.0076327"
                           z3="1.84354"
                           zFract="0.25454386"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51994"
                           xFract="0.76215695"
                           y3="1.78764"
                           yFract="0.24682555"
                           z3="7.22251"
                           zFract="0.9972366"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56331"
                           xFract="0.49199837"
                           y3="7.18052"
                           yFract="0.9914389"
                           z3="3.62586"
                           zFract="0.50063486"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62947"
                           xFract="0.50113331"
                           y3="1.85329"
                           yFract="0.25589007"
                           z3="5.53628"
                           zFract="0.76441307"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43715"
                           xFract="0.75072585"
                           y3="0.12021"
                           yFract="0.0165978"
                           z3="5.44961"
                           zFract="0.75244625"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3290"
                           xFract="0.73579321"
                           y3="1.80541"
                           yFract="0.24927912"
                           z3="3.53176"
                           zFract="0.48764215"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54905"
                           xFract="0.49002944"
                           y3="3.70042"
                           yFract="0.51092962"
                           z3="7.24093"
                           zFract="0.99977991"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6109"
                           xFract="0.49856928"
                           y3="5.49933"
                           yFract="0.75931126"
                           z3="1.88124"
                           zFract="0.25974923"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28527"
                           xFract="0.72975526"
                           y3="3.59284"
                           yFract="0.49607568"
                           z3="1.8543"
                           zFract="0.25602953"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40754"
                           xFract="0.7466375"
                           y3="5.46712"
                           yFract="0.75486391"
                           z3="0.02932"
                           zFract="0.00404831"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65972"
                           xFract="0.50531003"
                           y3="3.6526"
                           yFract="0.50432694"
                           z3="3.77587"
                           zFract="0.52134725"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55678"
                           xFract="0.49109675"
                           y3="5.39168"
                           yFract="0.74444765"
                           z3="5.45441"
                           zFract="0.753109"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47571"
                           xFract="0.75604996"
                           y3="3.64238"
                           yFract="0.50291583"
                           z3="5.36412"
                           zFract="0.74064235"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48869"
                           xFract="0.75784216"
                           y3="5.47476"
                           yFract="0.75591879"
                           z3="3.61721"
                           zFract="0.49944053"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;s6;;s2s8;s3s11;s6s10;s1s9s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s6s9;s3s7s16;s4s8s15s20;s6s20s22;s6s13s18s19s22s23;s4s15s22;s3s11s12s16s21;s10s13s18s24s26;s10s26s27;s8s11s15s16s22s24s26s27;s7s15s16s21s25s29;s6s9s13s14s20s22s24s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.657">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15205"
                           xFract="0.98750795"
                           y3="7.17883"
                           yFract="0.99120555"
                           z3="7.2248"
                           zFract="0.99755279"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13579"
                           xFract="0.01874899"
                           y3="1.93773"
                           yFract="0.26754899"
                           z3="1.81553"
                           zFract="0.25067642"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70457"
                           xFract="0.2353558"
                           y3="7.18123"
                           yFract="0.99153693"
                           z3="1.84186"
                           zFract="0.25431189"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87152"
                           xFract="0.25840715"
                           y3="1.88421"
                           yFract="0.2601593"
                           z3="7.18069"
                           zFract="0.99146237"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23843"
                           xFract="0.99943473"
                           y3="7.2147"
                           yFract="0.99615825"
                           z3="3.52509"
                           zFract="0.4867212"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00082"
                           xFract="0.00011322"
                           y3="1.73201"
                           yFract="0.23914453"
                           z3="5.31054"
                           zFract="0.73324438"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86804"
                           xFract="0.25792666"
                           y3="7.18027"
                           yFract="0.99140438"
                           z3="5.44075"
                           zFract="0.75122292"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9236"
                           xFract="0.26559802"
                           y3="1.78167"
                           yFract="0.24600126"
                           z3="3.69062"
                           zFract="0.5095765"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14192"
                           xFract="0.98610926"
                           y3="3.67789"
                           yFract="0.50781882"
                           z3="7.14566"
                           zFract="0.98662566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14907"
                           xFract="0.98709649"
                           y3="5.32642"
                           yFract="0.73543698"
                           z3="1.83094"
                           zFract="0.25280413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.99427"
                           xFract="0.27535566"
                           y3="3.69026"
                           yFract="0.50952679"
                           z3="1.88822"
                           zFract="0.26071298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75154"
                           xFract="0.2418411"
                           y3="5.34732"
                           yFract="0.73832272"
                           z3="7.23812"
                           zFract="0.99939192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17121"
                           xFract="0.99015343"
                           y3="3.60639"
                           yFract="0.49794657"
                           z3="3.62304"
                           zFract="0.50024549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17663"
                           xFract="0.99090179"
                           y3="5.41539"
                           yFract="0.74772137"
                           z3="5.36025"
                           zFract="0.74010801"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83972"
                           xFract="0.25401642"
                           y3="3.59251"
                           yFract="0.49603011"
                           z3="5.36886"
                           zFract="0.74129682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82945"
                           xFract="0.2525984"
                           y3="5.40458"
                           yFract="0.7462288"
                           z3="3.61782"
                           zFract="0.49952475"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.76711"
                           xFract="0.52013773"
                           y3="0.04637"
                           yFract="0.00640246"
                           z3="0.01487"
                           zFract="0.00205315"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65788"
                           xFract="0.50505597"
                           y3="1.69625"
                           yFract="0.23420703"
                           z3="1.84827"
                           zFract="0.25519695"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4692"
                           xFract="0.7551511"
                           y3="0.05032"
                           yFract="0.00694785"
                           z3="1.84532"
                           zFract="0.25478963"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51584"
                           xFract="0.76159085"
                           y3="1.79341"
                           yFract="0.24762224"
                           z3="7.21972"
                           zFract="0.99685137"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56552"
                           xFract="0.49230351"
                           y3="7.1806"
                           yFract="0.99144994"
                           z3="3.62155"
                           zFract="0.50003977"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63284"
                           xFract="0.50159861"
                           y3="1.85471"
                           yFract="0.25608614"
                           z3="5.52602"
                           zFract="0.76299644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44868"
                           xFract="0.75231784"
                           y3="0.11759"
                           yFract="0.01623605"
                           z3="5.4459"
                           zFract="0.75193399"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33653"
                           xFract="0.73683291"
                           y3="1.81661"
                           yFract="0.25082554"
                           z3="3.53586"
                           zFract="0.48820825"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54927"
                           xFract="0.49005982"
                           y3="3.69375"
                           yFract="0.51000867"
                           z3="7.24125"
                           zFract="0.99982409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60686"
                           xFract="0.49801147"
                           y3="5.49366"
                           yFract="0.75852838"
                           z3="1.87811"
                           zFract="0.25931706"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29305"
                           xFract="0.73082947"
                           y3="3.59151"
                           yFract="0.49589204"
                           z3="1.8528"
                           zFract="0.25582242"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41818"
                           xFract="0.7481066"
                           y3="5.46866"
                           yFract="0.75507655"
                           z3="0.02516"
                           zFract="0.00347393"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65985"
                           xFract="0.50532798"
                           y3="3.64716"
                           yFract="0.50357583"
                           z3="3.77198"
                           zFract="0.52081015"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55273"
                           xFract="0.49053755"
                           y3="5.40365"
                           yFract="0.74610039"
                           z3="5.45652"
                           zFract="0.75340033"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46995"
                           xFract="0.75525466"
                           y3="3.64578"
                           yFract="0.50338528"
                           z3="5.36809"
                           zFract="0.7411905"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47332"
                           xFract="0.75571997"
                           y3="5.47144"
                           yFract="0.75546039"
                           z3="3.61124"
                           zFract="0.49861623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2s6;;s5;s2s8;s7;s10;s1s5s9s13;s4s6s8s12;s3s7s11s15;;s8s11s17;s17s18;s9;s3s7s16;s4s8s15s20;s20s22;s13s18s19s22s23;s4s12s15s22;s3s11s16s21;s10s13s18s24s26;s10s26s27;s8s11s15s16s22s24s26s27;s7s12s15s16s21s25s29;s9s13s14s20s22s24s25s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.658">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15282"
                           xFract="0.98761426"
                           y3="7.17845"
                           yFract="0.99115308"
                           z3="7.22832"
                           zFract="0.99803881"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13758"
                           xFract="0.01899614"
                           y3="1.92077"
                           yFract="0.26520727"
                           z3="1.82041"
                           zFract="0.25135022"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70783"
                           xFract="0.23580592"
                           y3="7.18106"
                           yFract="0.99151346"
                           z3="1.83753"
                           zFract="0.25371404"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85956"
                           xFract="0.25675579"
                           y3="1.88846"
                           yFract="0.26074612"
                           z3="7.17888"
                           zFract="0.99121246"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23297"
                           xFract="0.99868085"
                           y3="7.21693"
                           yFract="0.99646615"
                           z3="3.53256"
                           zFract="0.48775261"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00333"
                           xFract="0.00045978"
                           y3="1.73201"
                           yFract="0.23914453"
                           z3="5.31919"
                           zFract="0.73443871"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86341"
                           xFract="0.25728738"
                           y3="7.1928"
                           yFract="0.99313444"
                           z3="5.44648"
                           zFract="0.75201408"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92359"
                           xFract="0.26559663"
                           y3="1.77299"
                           yFract="0.24480278"
                           z3="3.69387"
                           zFract="0.51002523"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14443"
                           xFract="0.98645583"
                           y3="3.66874"
                           yFract="0.50655545"
                           z3="7.15001"
                           zFract="0.98722628"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14607"
                           xFract="0.98668227"
                           y3="5.33814"
                           yFract="0.7370552"
                           z3="1.82311"
                           zFract="0.25172302"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.99232"
                           xFract="0.27508642"
                           y3="3.68796"
                           yFract="0.50920922"
                           z3="1.88719"
                           zFract="0.26057076"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76253"
                           xFract="0.24335853"
                           y3="5.35096"
                           yFract="0.7388253"
                           z3="7.22661"
                           zFract="0.9978027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16735"
                           xFract="0.98962047"
                           y3="3.60456"
                           yFract="0.4976939"
                           z3="3.62307"
                           zFract="0.50024964"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17586"
                           xFract="0.99079547"
                           y3="5.41131"
                           yFract="0.74715803"
                           z3="5.36466"
                           zFract="0.74071691"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84102"
                           xFract="0.25419591"
                           y3="3.58537"
                           yFract="0.49504427"
                           z3="5.36759"
                           zFract="0.74112147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8279"
                           xFract="0.25238439"
                           y3="5.40364"
                           yFract="0.74609901"
                           z3="3.62277"
                           zFract="0.50020821"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.76578"
                           xFract="0.51995409"
                           y3="0.04921"
                           yFract="0.00679459"
                           z3="0.01938"
                           zFract="0.00267586"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65613"
                           xFract="0.50481434"
                           y3="1.70668"
                           yFract="0.23564713"
                           z3="1.85243"
                           zFract="0.25577133"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4701"
                           xFract="0.75527537"
                           y3="0.04506"
                           yFract="0.00622159"
                           z3="1.84681"
                           zFract="0.25499536"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51164"
                           xFract="0.76101094"
                           y3="1.79992"
                           yFract="0.2485211"
                           z3="7.21746"
                           zFract="0.99653933"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5683"
                           xFract="0.49268736"
                           y3="7.18101"
                           yFract="0.99150655"
                           z3="3.61774"
                           zFract="0.49951371"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63658"
                           xFract="0.50211501"
                           y3="1.85577"
                           yFract="0.2562325"
                           z3="5.5154"
                           zFract="0.7615301"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45961"
                           xFract="0.75382698"
                           y3="0.11396"
                           yFract="0.01573485"
                           z3="5.44143"
                           zFract="0.75131681"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34471"
                           xFract="0.73796235"
                           y3="1.82739"
                           yFract="0.25231397"
                           z3="3.54086"
                           zFract="0.48889862"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55053"
                           xFract="0.49023379"
                           y3="3.68682"
                           yFract="0.50905182"
                           z3="7.24167"
                           zFract="0.99988209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60333"
                           xFract="0.49752407"
                           y3="5.48813"
                           yFract="0.75776483"
                           z3="1.87433"
                           zFract="0.25879514"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30114"
                           xFract="0.73194649"
                           y3="3.59041"
                           yFract="0.49574016"
                           z3="1.85075"
                           zFract="0.25553937"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42824"
                           xFract="0.74949562"
                           y3="5.46968"
                           yFract="0.75521738"
                           z3="0.02084"
                           zFract="0.00287745"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65995"
                           xFract="0.50534178"
                           y3="3.64172"
                           yFract="0.50282471"
                           z3="3.76705"
                           zFract="0.52012945"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54962"
                           xFract="0.49010814"
                           y3="5.4160"
                           yFract="0.7478056"
                           z3="5.45878"
                           zFract="0.75371238"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46382"
                           xFract="0.75440827"
                           y3="3.64878"
                           yFract="0.5037995"
                           z3="5.37267"
                           zFract="0.74182288"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45738"
                           xFract="0.75351908"
                           y3="5.46821"
                           yFract="0.75501441"
                           z3="3.60559"
                           zFract="0.49783611"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2s6;;s5;s2s8;s7;s10;s1s5s9s13;s4s6s8s12;s3s7s11s15;;s8s11s17;s17s18;s9;s3s7s16;s4s8s15s20;s20s22;s13s18s19s22s23;s4s12s15s22;s3s11s16s21;s10s13s18s24s26;s10s26s27;s8s11s15s16s22s24s26s27;s7s12s15s16s21s25s29;s9s13s14s20s22s24s25s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.659">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15476"
                           xFract="0.98788213"
                           y3="7.1785"
                           yFract="0.99115999"
                           z3="7.23194"
                           zFract="0.99853863"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13894"
                           xFract="0.01918392"
                           y3="1.90389"
                           yFract="0.26287659"
                           z3="1.82494"
                           zFract="0.25197569"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7116"
                           xFract="0.23632645"
                           y3="7.1812"
                           yFract="0.99153279"
                           z3="1.83244"
                           zFract="0.25301124"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84707"
                           xFract="0.25503126"
                           y3="1.89197"
                           yFract="0.26123075"
                           z3="7.1778"
                           zFract="0.99106334"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22779"
                           xFract="0.99796563"
                           y3="7.21943"
                           yFract="0.99681133"
                           z3="3.54061"
                           zFract="0.4888641"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00613"
                           xFract="0.00084639"
                           y3="1.73252"
                           yFract="0.23921495"
                           z3="5.32817"
                           zFract="0.73567861"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8583"
                           xFract="0.25658182"
                           y3="7.20539"
                           yFract="0.99487278"
                           z3="5.45248"
                           zFract="0.75284252"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92296"
                           xFract="0.26550965"
                           y3="1.76459"
                           yFract="0.24364296"
                           z3="3.69644"
                           zFract="0.51038008"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14761"
                           xFract="0.9868949"
                           y3="3.65921"
                           yFract="0.50523961"
                           z3="7.15484"
                           zFract="0.98789317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14384"
                           xFract="0.98637436"
                           y3="5.34969"
                           yFract="0.73864995"
                           z3="1.81516"
                           zFract="0.25062533"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98934"
                           xFract="0.27467496"
                           y3="3.68488"
                           yFract="0.50878395"
                           z3="1.88603"
                           zFract="0.2604106"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77313"
                           xFract="0.24482211"
                           y3="5.35523"
                           yFract="0.73941488"
                           z3="7.21551"
                           zFract="0.99627008"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16431"
                           xFract="0.98920073"
                           y3="3.60265"
                           yFract="0.49743018"
                           z3="3.62286"
                           zFract="0.50022064"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17576"
                           xFract="0.99078167"
                           y3="5.40785"
                           yFract="0.7466803"
                           z3="5.36927"
                           zFract="0.74135343"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84131"
                           xFract="0.25423595"
                           y3="3.57866"
                           yFract="0.4941178"
                           z3="5.36673"
                           zFract="0.74100272"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82574"
                           xFract="0.25208615"
                           y3="5.40281"
                           yFract="0.74598441"
                           z3="3.62784"
                           zFract="0.50090825"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.76326"
                           xFract="0.51960615"
                           y3="0.05155"
                           yFract="0.00711768"
                           z3="0.02376"
                           zFract="0.00328062"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65348"
                           xFract="0.50444845"
                           y3="1.71751"
                           yFract="0.23714247"
                           z3="1.85584"
                           zFract="0.25624216"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47104"
                           xFract="0.75540516"
                           y3="0.03963"
                           yFract="0.00547185"
                           z3="1.84802"
                           zFract="0.25516243"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50735"
                           xFract="0.76041861"
                           y3="1.80703"
                           yFract="0.2495028"
                           z3="7.21573"
                           zFract="0.99630046"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5716"
                           xFract="0.493143"
                           y3="7.18174"
                           yFract="0.99160735"
                           z3="3.61445"
                           zFract="0.49905944"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64064"
                           xFract="0.50267559"
                           y3="1.8564"
                           yFract="0.25631948"
                           z3="5.50456"
                           zFract="0.76003338"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46984"
                           xFract="0.75523947"
                           y3="0.10937"
                           yFract="0.01510109"
                           z3="5.43626"
                           zFract="0.75060297"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35348"
                           xFract="0.73917325"
                           y3="1.83763"
                           yFract="0.25372784"
                           z3="3.5467"
                           zFract="0.48970497"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55281"
                           xFract="0.4905486"
                           y3="3.67968"
                           yFract="0.50806597"
                           z3="7.24216"
                           zFract="0.99994974"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60031"
                           xFract="0.49710709"
                           y3="5.48274"
                           yFract="0.75702062"
                           z3="1.86993"
                           zFract="0.25818762"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30952"
                           xFract="0.73310354"
                           y3="3.58956"
                           yFract="0.4956228"
                           z3="1.84814"
                           zFract="0.255179"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43761"
                           xFract="0.75078937"
                           y3="5.47017"
                           yFract="0.75528504"
                           z3="0.01638"
                           zFract="0.00226164"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65999"
                           xFract="0.50534731"
                           y3="3.63638"
                           yFract="0.50208739"
                           z3="3.76115"
                           zFract="0.51931481"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54747"
                           xFract="0.48981129"
                           y3="5.42858"
                           yFract="0.74954256"
                           z3="5.46113"
                           zFract="0.75403685"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45735"
                           xFract="0.75351493"
                           y3="3.65141"
                           yFract="0.50416264"
                           z3="5.37785"
                           zFract="0.7425381"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44108"
                           xFract="0.75126848"
                           y3="5.46505"
                           yFract="0.7545781"
                           z3="3.60032"
                           zFract="0.49710847"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2s6;;s5;s2s8;s7;s10;s1s5s9s13;s4s6s8s12;s3s7s11s15;;s8s11s17;s17s18;s9;s3s7s16;s4s8s15s20;s20s22;s13s18s19s22s23;s4s12s15s22;s3s11s16s21;s10s13s18s24s26;s10s26s27;s8s11s15s16s22s24s26s27;s7s12s15s16s21s25s29;s9s13s14s20s22s24s25s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.660">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15782"
                           xFract="0.98830463"
                           y3="7.17901"
                           yFract="0.99123041"
                           z3="7.23562"
                           zFract="0.99904674"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13982"
                           xFract="0.01930542"
                           y3="1.88721"
                           yFract="0.26057352"
                           z3="1.82913"
                           zFract="0.25255422"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71585"
                           xFract="0.23691326"
                           y3="7.1816"
                           yFract="0.99158802"
                           z3="1.8267"
                           zFract="0.2522187"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83422"
                           xFract="0.25325701"
                           y3="1.89474"
                           yFract="0.26161322"
                           z3="7.17743"
                           zFract="0.99101225"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22294"
                           xFract="0.99729597"
                           y3="7.22212"
                           yFract="0.99718275"
                           z3="3.54917"
                           zFract="0.49004601"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00917"
                           xFract="0.00126613"
                           y3="1.73358"
                           yFract="0.23936131"
                           z3="5.33742"
                           zFract="0.73695579"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85277"
                           xFract="0.25581828"
                           y3="7.21794"
                           yFract="0.9966056"
                           z3="5.45868"
                           zFract="0.75369857"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9217"
                           xFract="0.26533568"
                           y3="1.75649"
                           yFract="0.24252457"
                           z3="3.69833"
                           zFract="0.51064104"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15147"
                           xFract="0.98742786"
                           y3="3.64942"
                           yFract="0.50388787"
                           z3="7.16011"
                           zFract="0.98862082"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14242"
                           xFract="0.9861783"
                           y3="5.36097"
                           yFract="0.74020742"
                           z3="1.80721"
                           zFract="0.24952765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98532"
                           xFract="0.27411991"
                           y3="3.68107"
                           yFract="0.50825789"
                           z3="1.88476"
                           zFract="0.26023524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78329"
                           xFract="0.24622493"
                           y3="5.36007"
                           yFract="0.74008315"
                           z3="7.20492"
                           zFract="0.99480789"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16209"
                           xFract="0.9888942"
                           y3="3.6007"
                           yFract="0.49716093"
                           z3="3.62241"
                           zFract="0.50015851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17629"
                           xFract="0.99085485"
                           y3="5.40498"
                           yFract="0.74628403"
                           z3="5.3740"
                           zFract="0.74200652"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84065"
                           xFract="0.25414483"
                           y3="3.57245"
                           yFract="0.49326036"
                           z3="5.36624"
                           zFract="0.74093507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8230"
                           xFract="0.25170783"
                           y3="5.40213"
                           yFract="0.74589052"
                           z3="3.63298"
                           zFract="0.50161794"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.75962"
                           xFract="0.51910356"
                           y3="0.05344"
                           yFract="0.00737864"
                           z3="0.02797"
                           zFract="0.00386191"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65004"
                           xFract="0.50397348"
                           y3="1.72864"
                           yFract="0.23867922"
                           z3="1.85852"
                           zFract="0.2566122"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47195"
                           xFract="0.75553081"
                           y3="0.03415"
                           yFract="0.00471521"
                           z3="1.84895"
                           zFract="0.25529084"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50297"
                           xFract="0.75981384"
                           y3="1.81462"
                           yFract="0.25055077"
                           z3="7.21454"
                           zFract="0.99613615"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57539"
                           xFract="0.4936663"
                           y3="7.18279"
                           yFract="0.99175232"
                           z3="3.61165"
                           zFract="0.49867284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6450"
                           xFract="0.50327759"
                           y3="1.85656"
                           yFract="0.25634157"
                           z3="5.49365"
                           zFract="0.758527"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47928"
                           xFract="0.75654288"
                           y3="0.10388"
                           yFract="0.01434307"
                           z3="5.4305"
                           zFract="0.74980766"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36277"
                           xFract="0.74045595"
                           y3="1.84722"
                           yFract="0.25505197"
                           z3="3.55325"
                           zFract="0.49060935"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55608"
                           xFract="0.4910001"
                           y3="3.67237"
                           yFract="0.50705666"
                           z3="0.00018"
                           zFract="0.00002485"/>
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                           id="a26"
                           x3="3.59778"
                           xFract="0.49675776"
                           y3="5.47751"
                           yFract="0.75629849"
                           z3="1.86492"
                           zFract="0.25749587"/>
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                           id="a27"
                           x3="5.31817"
                           xFract="0.73429788"
                           y3="3.58897"
                           yFract="0.49554133"
                           z3="1.84497"
                           zFract="0.2547413"/>
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                           id="a28"
                           x3="5.44618"
                           xFract="0.75197265"
                           y3="5.47014"
                           yFract="0.75528089"
                           z3="0.0118"
                           zFract="0.00162927"/>
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                           id="a29"
                           x3="3.65993"
                           xFract="0.50533902"
                           y3="3.63123"
                           yFract="0.50137632"
                           z3="3.75434"
                           zFract="0.51837453"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54626"
                           xFract="0.48964422"
                           y3="5.44128"
                           yFract="0.7512961"
                           z3="5.46353"
                           zFract="0.75436823"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45062"
                           xFract="0.7525857"
                           y3="3.6537"
                           yFract="0.50447883"
                           z3="5.38357"
                           zFract="0.74332788"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42459"
                           xFract="0.74899165"
                           y3="5.46195"
                           yFract="0.75415007"
                           z3="3.59546"
                           zFract="0.49643743"/>
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                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2s6;;s5;s2s8;s7;s10;s1s5s9s13;s4s6s8s12;s3s7s11s15;;s8s11s17;s17s18;s9;s3s7s16;s4s8s15s20;s20s22;s13s18s19s22s23;s11;s3s11s16s21s25;s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s21s29;s9s13s14s20s22s24s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.661">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16194"
                           xFract="0.98887349"
                           y3="7.18002"
                           yFract="0.99136986"
                           z3="7.23932"
                           zFract="0.99955761"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14023"
                           xFract="0.01936203"
                           y3="1.87081"
                           yFract="0.25830912"
                           z3="1.83299"
                           zFract="0.25308718"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72054"
                           xFract="0.23756083"
                           y3="7.18222"
                           yFract="0.99167362"
                           z3="1.82039"
                           zFract="0.25134746"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82116"
                           xFract="0.25145377"
                           y3="1.89678"
                           yFract="0.26189489"
                           z3="7.17777"
                           zFract="0.99105919"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21846"
                           xFract="0.9966774"
                           y3="7.22492"
                           yFract="0.99756936"
                           z3="3.55814"
                           zFract="0.49128453"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01239"
                           xFract="0.00171073"
                           y3="1.7352"
                           yFract="0.23958498"
                           z3="5.34688"
                           zFract="0.73826197"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8469"
                           xFract="0.25500778"
                           y3="7.23034"
                           yFract="0.99831771"
                           z3="5.46503"
                           zFract="0.75457534"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91981"
                           xFract="0.26507472"
                           y3="1.74875"
                           yFract="0.24145588"
                           z3="3.69951"
                           zFract="0.51080397"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15598"
                           xFract="0.98805057"
                           y3="3.63946"
                           yFract="0.50251266"
                           z3="7.16581"
                           zFract="0.98940784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14182"
                           xFract="0.98609546"
                           y3="5.37191"
                           yFract="0.74171794"
                           z3="1.79938"
                           zFract="0.24844654"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98023"
                           xFract="0.27341711"
                           y3="3.6766"
                           yFract="0.50764071"
                           z3="1.88336"
                           zFract="0.26004194"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79292"
                           xFract="0.24755458"
                           y3="5.36538"
                           yFract="0.74081632"
                           z3="7.1949"
                           zFract="0.99342439"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16069"
                           xFract="0.9887009"
                           y3="3.5988"
                           yFract="0.4968986"
                           z3="3.62171"
                           zFract="0.50006186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17742"
                           xFract="0.99101087"
                           y3="5.40267"
                           yFract="0.74596508"
                           z3="5.37878"
                           zFract="0.74266651"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83912"
                           xFract="0.25393357"
                           y3="3.56679"
                           yFract="0.49247887"
                           z3="5.3661"
                           zFract="0.74091574"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81971"
                           xFract="0.25125357"
                           y3="5.40159"
                           yFract="0.74581596"
                           z3="3.63815"
                           zFract="0.50233178"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.75498"
                           xFract="0.5184629"
                           y3="0.05491"
                           yFract="0.00758161"
                           z3="0.03198"
                           zFract="0.00441559"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64589"
                           xFract="0.50340047"
                           y3="1.73997"
                           yFract="0.24024359"
                           z3="1.86049"
                           zFract="0.2568842"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47277"
                           xFract="0.75564403"
                           y3="0.02873"
                           yFract="0.00396685"
                           z3="1.84963"
                           zFract="0.25538472"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4985"
                           xFract="0.75919666"
                           y3="1.82254"
                           yFract="0.25164432"
                           z3="7.21387"
                           zFract="0.99604364"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5796"
                           xFract="0.49424759"
                           y3="7.18416"
                           yFract="0.99194148"
                           z3="3.60934"
                           zFract="0.49835389"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6496"
                           xFract="0.50391272"
                           y3="1.85619"
                           yFract="0.25629049"
                           z3="5.48277"
                           zFract="0.75702476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48785"
                           xFract="0.75772617"
                           y3="0.09758"
                           yFract="0.0134732"
                           z3="5.42427"
                           zFract="0.74894747"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37248"
                           xFract="0.74179664"
                           y3="1.85606"
                           yFract="0.25627254"
                           z3="3.56042"
                           zFract="0.49159934"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56027"
                           xFract="0.49157863"
                           y3="3.66494"
                           yFract="0.50603077"
                           z3="0.00073"
                           zFract="0.00010079"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59573"
                           xFract="0.49647471"
                           y3="5.47245"
                           yFract="0.75559984"
                           z3="1.85932"
                           zFract="0.25672266"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32705"
                           xFract="0.73552397"
                           y3="3.58864"
                           yFract="0.49549577"
                           z3="1.84126"
                           zFract="0.25422905"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45388"
                           xFract="0.75303582"
                           y3="5.46959"
                           yFract="0.75520495"
                           z3="0.00711"
                           zFract="0.0009817"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65972"
                           xFract="0.50531003"
                           y3="3.62633"
                           yFract="0.50069976"
                           z3="3.74673"
                           zFract="0.51732379"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54599"
                           xFract="0.48960694"
                           y3="5.45396"
                           yFract="0.75304687"
                           z3="5.46592"
                           zFract="0.75469822"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44367"
                           xFract="0.75162609"
                           y3="3.6557"
                           yFract="0.50475497"
                           z3="5.38978"
                           zFract="0.74418531"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40813"
                           xFract="0.74671896"
                           y3="5.4589"
                           yFract="0.75372895"
                           z3="3.59106"
                           zFract="0.49582991"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2s6;;s5;s2s8;s7;s10;s1s5s9s13;s4s6s8s12;s3s7s11s15;;s8s11s17;s17s18;s9;s3s7s16;s4s8s15s20;s20s22;s13s18s19s22s23;s11s18;s3s11s16s21s25;s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s21s29;s9s13s14s20s22s24s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.662">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16704"
                           xFract="0.98957767"
                           y3="7.18154"
                           yFract="0.99157973"
                           z3="0.00047"
                           zFract="0.00006489"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14013"
                           xFract="0.01934823"
                           y3="1.8548"
                           yFract="0.25609856"
                           z3="1.83651"
                           zFract="0.2535732"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72565"
                           xFract="0.23826638"
                           y3="7.18302"
                           yFract="0.99178408"
                           z3="1.81364"
                           zFract="0.25041546"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80805"
                           xFract="0.24964363"
                           y3="1.8981"
                           yFract="0.26207714"
                           z3="7.17877"
                           zFract="0.99119727"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21442"
                           xFract="0.99611958"
                           y3="7.22775"
                           yFract="0.9979601"
                           z3="3.56743"
                           zFract="0.49256723"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01571"
                           xFract="0.00216913"
                           y3="1.7374"
                           yFract="0.23988875"
                           z3="5.3565"
                           zFract="0.73959023"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84077"
                           xFract="0.25416139"
                           y3="7.24251"
                           yFract="0.99999807"
                           z3="5.47147"
                           zFract="0.75546453"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9173"
                           xFract="0.26472815"
                           y3="1.74141"
                           yFract="0.24044242"
                           z3="3.69997"
                           zFract="0.51086748"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16113"
                           xFract="0.98876165"
                           y3="3.62948"
                           yFract="0.50113469"
                           z3="7.1719"
                           zFract="0.9902487"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14207"
                           xFract="0.98612997"
                           y3="5.38241"
                           yFract="0.74316771"
                           z3="1.79178"
                           zFract="0.24739718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9741"
                           xFract="0.27257072"
                           y3="3.67158"
                           yFract="0.50694758"
                           z3="1.88186"
                           zFract="0.25983483"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80198"
                           xFract="0.24880553"
                           y3="5.37107"
                           yFract="0.74160196"
                           z3="7.18552"
                           zFract="0.99212926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16011"
                           xFract="0.98862082"
                           y3="3.59702"
                           yFract="0.49665282"
                           z3="3.62077"
                           zFract="0.49993207"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17911"
                           xFract="0.99124421"
                           y3="5.40086"
                           yFract="0.74571517"
                           z3="5.38355"
                           zFract="0.74332512"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83679"
                           xFract="0.25361186"
                           y3="3.56173"
                           yFract="0.49178021"
                           z3="5.36627"
                           zFract="0.74093921"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81592"
                           xFract="0.25073027"
                           y3="5.40123"
                           yFract="0.74576625"
                           z3="3.6433"
                           zFract="0.50304286"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.74944"
                           xFract="0.51769797"
                           y3="0.05601"
                           yFract="0.00773349"
                           z3="0.03576"
                           zFract="0.00493751"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64118"
                           xFract="0.50275015"
                           y3="1.75137"
                           yFract="0.24181763"
                           z3="1.8618"
                           zFract="0.25706508"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47343"
                           xFract="0.75573516"
                           y3="0.02348"
                           yFract="0.00324196"
                           z3="1.85004"
                           zFract="0.25544134"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49393"
                           xFract="0.75856566"
                           y3="1.83063"
                           yFract="0.25276133"
                           z3="7.21369"
                           zFract="0.99601879"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58418"
                           xFract="0.49487996"
                           y3="7.18584"
                           yFract="0.99217345"
                           z3="3.60749"
                           zFract="0.49809845"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65439"
                           xFract="0.5045741"
                           y3="1.85528"
                           yFract="0.25616484"
                           z3="5.47206"
                           zFract="0.75554599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4955"
                           xFract="0.75878244"
                           y3="0.09056"
                           yFract="0.01250393"
                           z3="5.41769"
                           zFract="0.74803894"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38254"
                           xFract="0.74318566"
                           y3="1.86409"
                           yFract="0.25738127"
                           z3="3.56807"
                           zFract="0.4926556"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56529"
                           xFract="0.49227175"
                           y3="3.65745"
                           yFract="0.5049966"
                           z3="0.00127"
                           zFract="0.00017535"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59411"
                           xFract="0.49625103"
                           y3="5.46757"
                           yFract="0.75492605"
                           z3="1.85318"
                           zFract="0.25587489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33614"
                           xFract="0.73677906"
                           y3="3.58857"
                           yFract="0.4954861"
                           z3="1.83704"
                           zFract="0.25364638"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46063"
                           xFract="0.75396782"
                           y3="5.46855"
                           yFract="0.75506136"
                           z3="0.00234"
                           zFract="0.00032309"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65932"
                           xFract="0.5052548"
                           y3="3.62175"
                           yFract="0.50006738"
                           z3="3.7384"
                           zFract="0.51617364"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54665"
                           xFract="0.48969807"
                           y3="5.46652"
                           yFract="0.75478107"
                           z3="5.46824"
                           zFract="0.75501855"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43657"
                           xFract="0.75064577"
                           y3="3.65746"
                           yFract="0.50499798"
                           z3="5.39643"
                           zFract="0.7451035"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39188"
                           xFract="0.74447527"
                           y3="5.45587"
                           yFract="0.75331059"
                           z3="3.58716"
                           zFract="0.49529142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;;s2s6;;s1s5;s2s8;s7;s10;s5s9s13;s4s6s8s12;s3s7s11s15;;s8s11s17;s17s18;s9;s3s7s16;s4s8s15s20;s20s22;s13s18s19s22s23;s11s18;s3s11s16s21s25;s10s13s18s24s25s26;s1s10s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s21s29;s9s13s14s20s22s24s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.663">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1730"
                           xFract="0.99040058"
                           y3="7.18358"
                           yFract="0.9918614"
                           z3="0.00408"
                           zFract="0.00056334"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13951"
                           xFract="0.01926262"
                           y3="1.83926"
                           yFract="0.2539529"
                           z3="1.83972"
                           zFract="0.25401642"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73115"
                           xFract="0.23902579"
                           y3="7.18394"
                           yFract="0.99191111"
                           z3="1.80656"
                           zFract="0.2494379"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79507"
                           xFract="0.24785144"
                           y3="1.8987"
                           yFract="0.26215999"
                           z3="7.18043"
                           zFract="0.99142647"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21084"
                           xFract="0.99562528"
                           y3="7.23054"
                           yFract="0.99834533"
                           z3="3.57693"
                           zFract="0.49387893"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01906"
                           xFract="0.00263168"
                           y3="1.74017"
                           yFract="0.24027121"
                           z3="5.3662"
                           zFract="0.74092954"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83446"
                           xFract="0.25329015"
                           y3="0.01182"
                           yFract="0.00163203"
                           z3="5.47794"
                           zFract="0.75635787"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91417"
                           xFract="0.26429598"
                           y3="1.73451"
                           yFract="0.23948971"
                           z3="3.69971"
                           zFract="0.51083158"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16688"
                           xFract="0.98955557"
                           y3="3.61959"
                           yFract="0.49976914"
                           z3="7.17833"
                           zFract="0.99113652"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14317"
                           xFract="0.98628185"
                           y3="5.39241"
                           yFract="0.74454845"
                           z3="1.78452"
                           zFract="0.24639477"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96692"
                           xFract="0.27157936"
                           y3="3.66609"
                           yFract="0.50618955"
                           z3="1.88024"
                           zFract="0.25961115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81041"
                           xFract="0.24996949"
                           y3="5.37706"
                           yFract="0.74242902"
                           z3="7.17686"
                           zFract="0.99093355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16034"
                           xFract="0.98865257"
                           y3="3.5954"
                           yFract="0.49642915"
                           z3="3.61961"
                           zFract="0.4997719"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18134"
                           xFract="0.99155212"
                           y3="5.39951"
                           yFract="0.74552877"
                           z3="5.38824"
                           zFract="0.74397268"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83377"
                           xFract="0.25319488"
                           y3="3.5573"
                           yFract="0.49116855"
                           z3="5.36672"
                           zFract="0.74100134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8117"
                           xFract="0.2501476"
                           y3="5.40105"
                           yFract="0.7457414"
                           z3="3.64838"
                           zFract="0.50374427"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.74309"
                           xFract="0.51682121"
                           y3="0.0568"
                           yFract="0.00784257"
                           z3="0.03929"
                           zFract="0.0054249"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6360"
                           xFract="0.50203493"
                           y3="1.76277"
                           yFract="0.24339167"
                           z3="1.86249"
                           zFract="0.25716035"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47387"
                           xFract="0.75579591"
                           y3="0.01849"
                           yFract="0.00255298"
                           z3="1.8502"
                           zFract="0.25546343"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48927"
                           xFract="0.75792224"
                           y3="1.83873"
                           yFract="0.25387972"
                           z3="7.21399"
                           zFract="0.99606021"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58904"
                           xFract="0.495551"
                           y3="7.18783"
                           yFract="0.99244821"
                           z3="3.60606"
                           zFract="0.49790101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65931"
                           xFract="0.50525342"
                           y3="1.85379"
                           yFract="0.25595911"
                           z3="5.46161"
                           zFract="0.75410313"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50218"
                           xFract="0.75970477"
                           y3="0.08292"
                           yFract="0.01144905"
                           z3="5.4109"
                           zFract="0.74710142"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39283"
                           xFract="0.74460644"
                           y3="1.87123"
                           yFract="0.25836711"
                           z3="3.57608"
                           zFract="0.49376157"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57105"
                           xFract="0.49306706"
                           y3="3.64994"
                           yFract="0.50395967"
                           z3="0.00177"
                           zFract="0.00024439"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59288"
                           xFract="0.4960812"
                           y3="5.46288"
                           yFract="0.75427848"
                           z3="1.84656"
                           zFract="0.25496084"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34541"
                           xFract="0.738059"
                           y3="3.58877"
                           yFract="0.49551372"
                           z3="1.83234"
                           zFract="0.25299744"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46641"
                           xFract="0.75476588"
                           y3="5.46705"
                           yFract="0.75485425"
                           z3="7.24003"
                           zFract="0.99965564"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6587"
                           xFract="0.50516919"
                           y3="3.61755"
                           yFract="0.49948747"
                           z3="3.72944"
                           zFract="0.51493651"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54819"
                           xFract="0.4899107"
                           y3="5.47883"
                           yFract="0.75648075"
                           z3="5.47045"
                           zFract="0.7553237"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4294"
                           xFract="0.74965578"
                           y3="3.6590"
                           yFract="0.50521061"
                           z3="5.40344"
                           zFract="0.7460714"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37602"
                           xFract="0.74228542"
                           y3="5.45285"
                           yFract="0.7528936"
                           z3="3.58378"
                           zFract="0.49482473"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a14" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s2s6s7;;s1s5;s2s8;;s10;s5s9s13;s4s6s8s12;s3s11s15;;s8s11s17;s17s18;s9;s3s16;s4s7s8s15s20;s20s22;s13s18s19s22s23;s11s18;s3s11s16s21s25;s10s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s15s16s21s28s29;s9s13s14s20s22s24s28s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.664">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17973"
                           xFract="0.99132982"
                           y3="7.18615"
                           yFract="0.99221625"
                           z3="0.00756"
                           zFract="0.00104383"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13835"
                           xFract="0.01910246"
                           y3="1.82427"
                           yFract="0.25188318"
                           z3="1.84262"
                           zFract="0.25441683"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73703"
                           xFract="0.23983766"
                           y3="7.18496"
                           yFract="0.99205194"
                           z3="1.79924"
                           zFract="0.24842721"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78239"
                           xFract="0.24610067"
                           y3="1.89861"
                           yFract="0.26214756"
                           z3="7.18273"
                           zFract="0.99174404"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20777"
                           xFract="0.9952014"
                           y3="7.23321"
                           yFract="0.99871398"
                           z3="3.58653"
                           zFract="0.49520443"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02235"
                           xFract="0.00308594"
                           y3="1.74351"
                           yFract="0.24073237"
                           z3="5.37592"
                           zFract="0.74227162"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82804"
                           xFract="0.25240372"
                           y3="0.02321"
                           yFract="0.00320468"
                           z3="5.48438"
                           zFract="0.75724706"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91045"
                           xFract="0.26378235"
                           y3="1.7281"
                           yFract="0.23860466"
                           z3="3.69874"
                           zFract="0.51069765"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17319"
                           xFract="0.99042682"
                           y3="3.60992"
                           yFract="0.49843397"
                           z3="7.18508"
                           zFract="0.99206851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14511"
                           xFract="0.98654972"
                           y3="5.40184"
                           yFract="0.74585048"
                           z3="1.7777"
                           zFract="0.2454531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95874"
                           xFract="0.27044991"
                           y3="3.66023"
                           yFract="0.50538044"
                           z3="1.87851"
                           zFract="0.25937229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81817"
                           xFract="0.25104094"
                           y3="5.38325"
                           yFract="0.7432837"
                           z3="7.16896"
                           zFract="0.98984277"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16134"
                           xFract="0.98879065"
                           y3="3.59403"
                           yFract="0.49623998"
                           z3="3.61825"
                           zFract="0.49958412"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18405"
                           xFract="0.9919263"
                           y3="5.39854"
                           yFract="0.74539484"
                           z3="5.39281"
                           zFract="0.74460368"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83016"
                           xFract="0.25269644"
                           y3="3.55354"
                           yFract="0.49064939"
                           z3="5.36743"
                           zFract="0.74109937"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8071"
                           xFract="0.24951246"
                           y3="5.40108"
                           yFract="0.74574554"
                           z3="3.65333"
                           zFract="0.50442774"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.73607"
                           xFract="0.51585193"
                           y3="0.05734"
                           yFract="0.00791713"
                           z3="0.04255"
                           zFract="0.00587502"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63049"
                           xFract="0.50127414"
                           y3="1.77404"
                           yFract="0.24494776"
                           z3="1.86259"
                           zFract="0.25717416"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47405"
                           xFract="0.75582076"
                           y3="0.01386"
                           yFract="0.0019137"
                           z3="1.85011"
                           zFract="0.255451"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48452"
                           xFract="0.75726639"
                           y3="1.84668"
                           yFract="0.25497741"
                           z3="7.21472"
                           zFract="0.99616101"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59412"
                           xFract="0.49625241"
                           y3="7.19012"
                           yFract="0.9927644"
                           z3="3.60502"
                           zFract="0.49775741"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66429"
                           xFract="0.50594102"
                           y3="1.85173"
                           yFract="0.25567468"
                           z3="5.45153"
                           zFract="0.75271135"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50785"
                           xFract="0.76048764"
                           y3="0.07475"
                           yFract="0.01032099"
                           z3="5.40402"
                           zFract="0.74615148"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40327"
                           xFract="0.74604792"
                           y3="1.87745"
                           yFract="0.25922593"
                           z3="3.58434"
                           zFract="0.49490205"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57743"
                           xFract="0.49394797"
                           y3="3.64247"
                           yFract="0.50292826"
                           z3="0.00221"
                           zFract="0.00030514"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59201"
                           xFract="0.49596108"
                           y3="5.45837"
                           yFract="0.75365577"
                           z3="1.83949"
                           zFract="0.25398466"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35481"
                           xFract="0.73935689"
                           y3="3.58923"
                           yFract="0.49557723"
                           z3="1.82724"
                           zFract="0.25229326"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47118"
                           xFract="0.75542449"
                           y3="5.46515"
                           yFract="0.75459191"
                           z3="7.23518"
                           zFract="0.99898599"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65783"
                           xFract="0.50504907"
                           y3="3.61376"
                           yFract="0.49896417"
                           z3="3.71997"
                           zFract="0.51362895"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55058"
                           xFract="0.4902407"
                           y3="5.49079"
                           yFract="0.75813211"
                           z3="5.4725"
                           zFract="0.75560675"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42224"
                           xFract="0.74866718"
                           y3="3.66038"
                           yFract="0.50540116"
                           z3="5.41072"
                           zFract="0.74707657"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36073"
                           xFract="0.74017428"
                           y3="5.44981"
                           yFract="0.75247386"
                           z3="3.58094"
                           zFract="0.4944326"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s2s6s7;;s1s5;s2s8;;s10;s5s9s13;s4s6s8s12;s3s11s15;;s8s11s17;s17s18;s9;s3s16;s4s7s8s15s20;s20s22;s13s18s19s22s23;s11s18;s3s11s16s21s25;s10s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s15s16s21s28s29;s9s13s14s20s22s24s28s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.665">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18707"
                           xFract="0.99234328"
                           y3="7.18924"
                           yFract="0.9926429"
                           z3="0.01087"
                           zFract="0.00150086"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13663"
                           xFract="0.01886497"
                           y3="1.8099"
                           yFract="0.24989907"
                           z3="1.84524"
                           zFract="0.25477858"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74325"
                           xFract="0.24069648"
                           y3="7.18603"
                           yFract="0.99219968"
                           z3="1.79181"
                           zFract="0.24740132"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77018"
                           xFract="0.24441479"
                           y3="1.89787"
                           yFract="0.26204539"
                           z3="7.18564"
                           zFract="0.99214583"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20523"
                           xFract="0.99485069"
                           y3="7.23571"
                           yFract="0.99905917"
                           z3="3.59612"
                           zFract="0.49652856"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02548"
                           xFract="0.00351811"
                           y3="1.74739"
                           yFract="0.2412681"
                           z3="5.38559"
                           zFract="0.74360679"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82161"
                           xFract="0.25151591"
                           y3="0.03408"
                           yFract="0.00470554"
                           z3="5.49073"
                           zFract="0.75812383"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90617"
                           xFract="0.2631914"
                           y3="1.72219"
                           yFract="0.23778865"
                           z3="3.69708"
                           zFract="0.51046845"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1800"
                           xFract="0.9913671"
                           y3="3.6006"
                           yFract="0.49714713"
                           z3="7.19209"
                           zFract="0.99303641"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14787"
                           xFract="0.9869308"
                           y3="5.41065"
                           yFract="0.74706691"
                           z3="1.7714"
                           zFract="0.24458324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94959"
                           xFract="0.26918654"
                           y3="3.6541"
                           yFract="0.50453405"
                           z3="1.87666"
                           zFract="0.25911685"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82524"
                           xFract="0.25201711"
                           y3="5.38953"
                           yFract="0.7441508"
                           z3="7.16187"
                           zFract="0.98886383"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1631"
                           xFract="0.98903366"
                           y3="3.59294"
                           yFract="0.49608948"
                           z3="3.6167"
                           zFract="0.49937011"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18721"
                           xFract="0.99236261"
                           y3="5.39792"
                           yFract="0.74530923"
                           z3="5.39723"
                           zFract="0.74521396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82608"
                           xFract="0.2521331"
                           y3="3.55046"
                           yFract="0.49022413"
                           z3="5.36835"
                           zFract="0.7412264"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80222"
                           xFract="0.24883866"
                           y3="5.40132"
                           yFract="0.74577868"
                           z3="3.6581"
                           zFract="0.50508635"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.72847"
                           xFract="0.51480257"
                           y3="0.05767"
                           yFract="0.00796269"
                           z3="0.04551"
                           zFract="0.00628372"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62476"
                           xFract="0.50048298"
                           y3="1.78509"
                           yFract="0.24647347"
                           z3="1.86216"
                           zFract="0.25711478"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47394"
                           xFract="0.75580557"
                           y3="0.00964"
                           yFract="0.00133103"
                           z3="1.84979"
                           zFract="0.25540682"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47969"
                           xFract="0.75659949"
                           y3="1.85434"
                           yFract="0.25603505"
                           z3="7.21586"
                           zFract="0.99631841"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59935"
                           xFract="0.49697454"
                           y3="7.19271"
                           yFract="0.99312201"
                           z3="3.60432"
                           zFract="0.49766076"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66927"
                           xFract="0.50662863"
                           y3="1.8491"
                           yFract="0.25531155"
                           z3="5.44188"
                           zFract="0.75137894"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51251"
                           xFract="0.76113106"
                           y3="0.06618"
                           yFract="0.0091377"
                           z3="5.3972"
                           zFract="0.74520982"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41376"
                           xFract="0.74749631"
                           y3="1.88271"
                           yFract="0.25995219"
                           z3="3.59272"
                           zFract="0.49605911"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58429"
                           xFract="0.49489515"
                           y3="3.63509"
                           yFract="0.50190928"
                           z3="0.00256"
                           zFract="0.00035347"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59143"
                           xFract="0.49588099"
                           y3="5.45404"
                           yFract="0.75305791"
                           z3="1.83204"
                           zFract="0.25295601"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36432"
                           xFract="0.74066997"
                           y3="3.58993"
                           yFract="0.49567388"
                           z3="1.82179"
                           zFract="0.25154076"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47494"
                           xFract="0.75594365"
                           y3="5.46287"
                           yFract="0.7542771"
                           z3="7.23033"
                           zFract="0.99831633"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65668"
                           xFract="0.50489028"
                           y3="3.61041"
                           yFract="0.49850163"
                           z3="3.71008"
                           zFract="0.5122634"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55377"
                           xFract="0.49068115"
                           y3="5.50232"
                           yFract="0.7597241"
                           z3="5.47433"
                           zFract="0.75585942"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41515"
                           xFract="0.74768824"
                           y3="3.66164"
                           yFract="0.50557513"
                           z3="5.4182"
                           zFract="0.74810936"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34618"
                           xFract="0.73816531"
                           y3="5.44673"
                           yFract="0.7520486"
                           z3="3.57865"
                           zFract="0.49411642"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s2s6s7;;s1s5;s2s8;;s10;s5s9s13;s4s6s8s12;s3s11s15;;s8s11s17;s17s18;s9;s3s16;s4s7s8s15s20;s20s22;s13s18s19s22s23;s11s18;s3s11s16s21s25;s10s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s15s16s21s28s29;s9s13s14s20s22s24s28s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.666">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19491"
                           xFract="0.99342577"
                           y3="7.19283"
                           yFract="0.99313858"
                           z3="0.01397"
                           zFract="0.00192889"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13435"
                           xFract="0.01855016"
                           y3="1.79621"
                           yFract="0.24800884"
                           z3="1.84761"
                           zFract="0.25510582"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7498"
                           xFract="0.24160086"
                           y3="7.18711"
                           yFract="0.9923488"
                           z3="1.78436"
                           zFract="0.24637267"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75859"
                           xFract="0.24281452"
                           y3="1.8965"
                           yFract="0.26185623"
                           z3="7.18915"
                           zFract="0.99263047"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20324"
                           xFract="0.99457592"
                           y3="7.23797"
                           yFract="0.99937121"
                           z3="3.6056"
                           zFract="0.49783749"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02836"
                           xFract="0.00391576"
                           y3="1.75178"
                           yFract="0.24187424"
                           z3="5.39515"
                           zFract="0.74492677"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81525"
                           xFract="0.25063776"
                           y3="0.04435"
                           yFract="0.00612356"
                           z3="5.49692"
                           zFract="0.7589785"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90137"
                           xFract="0.26252864"
                           y3="1.71683"
                           yFract="0.23704858"
                           z3="3.69478"
                           zFract="0.51015088"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18727"
                           xFract="0.99237089"
                           y3="3.59174"
                           yFract="0.4959238"
                           z3="7.19933"
                           zFract="0.99403606"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15142"
                           xFract="0.98742096"
                           y3="5.41879"
                           yFract="0.74819082"
                           z3="1.76569"
                           zFract="0.24379484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93953"
                           xFract="0.26779752"
                           y3="3.64781"
                           yFract="0.50366557"
                           z3="1.87468"
                           zFract="0.25884346"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83161"
                           xFract="0.25289664"
                           y3="5.39583"
                           yFract="0.74502066"
                           z3="7.15562"
                           zFract="0.98800087"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16556"
                           xFract="0.98937332"
                           y3="3.5922"
                           yFract="0.49598731"
                           z3="3.6150"
                           zFract="0.49913538"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19078"
                           xFract="0.99285553"
                           y3="5.39756"
                           yFract="0.74525953"
                           z3="5.40146"
                           zFract="0.74579801"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82163"
                           xFract="0.25151867"
                           y3="3.54805"
                           yFract="0.48989137"
                           z3="5.36947"
                           zFract="0.74138104"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79713"
                           xFract="0.24813587"
                           y3="5.40178"
                           yFract="0.7458422"
                           z3="3.66265"
                           zFract="0.50571458"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.7204"
                           xFract="0.51368832"
                           y3="0.05784"
                           yFract="0.00798617"
                           z3="0.04818"
                           zFract="0.00665238"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61893"
                           xFract="0.49967801"
                           y3="1.79584"
                           yFract="0.24795776"
                           z3="1.86125"
                           zFract="0.25698914"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4735"
                           xFract="0.75574482"
                           y3="0.0059"
                           yFract="0.00081463"
                           z3="1.84924"
                           zFract="0.25533088"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47479"
                           xFract="0.75592294"
                           y3="1.86156"
                           yFract="0.25703194"
                           z3="7.21738"
                           zFract="0.99652828"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60464"
                           xFract="0.49770494"
                           y3="7.19559"
                           yFract="0.99351966"
                           z3="3.60391"
                           zFract="0.49760415"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6742"
                           xFract="0.50730933"
                           y3="1.84591"
                           yFract="0.25487109"
                           z3="5.43274"
                           zFract="0.75011695"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51616"
                           xFract="0.76163503"
                           y3="0.05729"
                           yFract="0.00791023"
                           z3="5.39056"
                           zFract="0.74429301"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4242"
                           xFract="0.7489378"
                           y3="1.8870"
                           yFract="0.26054453"
                           z3="3.60112"
                           zFract="0.49721893"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59149"
                           xFract="0.49588928"
                           y3="3.62784"
                           yFract="0.50090825"
                           z3="0.00281"
                           zFract="0.00038799"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59109"
                           xFract="0.49583405"
                           y3="5.44988"
                           yFract="0.75248353"
                           z3="1.82426"
                           zFract="0.2518818"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37389"
                           xFract="0.74199133"
                           y3="3.59086"
                           yFract="0.49580229"
                           z3="1.81605"
                           zFract="0.25074822"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47771"
                           xFract="0.75632611"
                           y3="5.46029"
                           yFract="0.75392087"
                           z3="7.22553"
                           zFract="0.99765358"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65523"
                           xFract="0.50469008"
                           y3="3.6075"
                           yFract="0.49809983"
                           z3="3.69986"
                           zFract="0.51085229"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5577"
                           xFract="0.49122378"
                           y3="5.51334"
                           yFract="0.76124567"
                           z3="5.47593"
                           zFract="0.75608034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40821"
                           xFract="0.74673001"
                           y3="3.66282"
                           yFract="0.50573805"
                           z3="5.42578"
                           zFract="0.74915596"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3325"
                           xFract="0.73627647"
                           y3="5.44359"
                           yFract="0.75161504"
                           z3="3.57689"
                           zFract="0.49387341"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a5 a32" order="S"/>
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                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a8 a18" order="S"/>
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                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
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                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
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                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s2s6s7;;s1s5;s2s8;;s10;s5s9s13;s4s6s8s12;s3s11s15;;s8s11s17;s17s18;s9;s3s16;s4s7s8s15s20;s20s22;s13s18s19s22s23;s11s18;s3s11s16s21s25;s10s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s15s16s21s28s29;s9s13s14s20s22s24s28s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.667">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20309"
                           xFract="0.99455521"
                           y3="7.19688"
                           yFract="0.99369778"
                           z3="0.01681"
                           zFract="0.00232101"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13147"
                           xFract="0.01815251"
                           y3="1.78325"
                           yFract="0.24621941"
                           z3="1.84974"
                           zFract="0.25539991"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75666"
                           xFract="0.24254804"
                           y3="7.18819"
                           yFract="0.99249792"
                           z3="1.77699"
                           zFract="0.24535507"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74777"
                           xFract="0.24132057"
                           y3="1.89455"
                           yFract="0.26158698"
                           z3="7.19321"
                           zFract="0.99319105"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20182"
                           xFract="0.99437986"
                           y3="7.23995"
                           yFract="0.9996446"
                           z3="3.61488"
                           zFract="0.49911882"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0309"
                           xFract="0.00426647"
                           y3="1.75667"
                           yFract="0.24254942"
                           z3="5.40453"
                           zFract="0.7462219"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80902"
                           xFract="0.24977756"
                           y3="0.05396"
                           yFract="0.00745044"
                           z3="5.50289"
                           zFract="0.7598028"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89609"
                           xFract="0.26179962"
                           y3="1.71203"
                           yFract="0.23638582"
                           z3="3.69187"
                           zFract="0.50974909"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19492"
                           xFract="0.99342715"
                           y3="3.58344"
                           yFract="0.49477779"
                           z3="7.20676"
                           zFract="0.99506194"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15572"
                           xFract="0.98801468"
                           y3="5.42624"
                           yFract="0.74921947"
                           z3="1.76061"
                           zFract="0.24309343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92861"
                           xFract="0.26628976"
                           y3="3.64146"
                           yFract="0.50278881"
                           z3="1.87258"
                           zFract="0.25855351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83726"
                           xFract="0.25367676"
                           y3="5.40205"
                           yFract="0.74587948"
                           z3="7.15024"
                           zFract="0.98725803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1687"
                           xFract="0.98980687"
                           y3="3.59183"
                           yFract="0.49593622"
                           z3="3.61317"
                           zFract="0.49888271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1947"
                           xFract="0.99339678"
                           y3="5.39742"
                           yFract="0.7452402"
                           z3="5.40549"
                           zFract="0.74635445"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81695"
                           xFract="0.25087249"
                           y3="3.54632"
                           yFract="0.4896525"
                           z3="5.37076"
                           zFract="0.74155916"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79189"
                           xFract="0.24741237"
                           y3="5.40248"
                           yFract="0.74593885"
                           z3="3.66694"
                           zFract="0.50630692"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.71198"
                           xFract="0.51252574"
                           y3="0.05791"
                           yFract="0.00799583"
                           z3="0.05055"
                           zFract="0.00697961"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61308"
                           xFract="0.49887028"
                           y3="1.80619"
                           yFract="0.24938682"
                           z3="1.8599"
                           zFract="0.25680274"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47273"
                           xFract="0.7556385"
                           y3="0.00265"
                           yFract="0.00036589"
                           z3="1.84846"
                           zFract="0.25522318"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46984"
                           xFract="0.75523947"
                           y3="1.86822"
                           yFract="0.25795151"
                           z3="7.21922"
                           zFract="0.99678234"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60992"
                           xFract="0.49843397"
                           y3="7.19875"
                           yFract="0.99395597"
                           z3="3.60374"
                           zFract="0.49758068"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67899"
                           xFract="0.5079707"
                           y3="1.84219"
                           yFract="0.25435746"
                           z3="5.42414"
                           zFract="0.74892952"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51881"
                           xFract="0.76200093"
                           y3="0.04817"
                           yFract="0.006651"
                           z3="5.38421"
                           zFract="0.74341625"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43452"
                           xFract="0.75036272"
                           y3="1.89034"
                           yFract="0.26100569"
                           z3="3.60943"
                           zFract="0.49836632"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59891"
                           xFract="0.49691378"
                           y3="3.62077"
                           yFract="0.49993207"
                           z3="0.00295"
                           zFract="0.00040732"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59095"
                           xFract="0.49581472"
                           y3="5.44587"
                           yFract="0.75192985"
                           z3="1.81622"
                           zFract="0.25077169"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38352"
                           xFract="0.74332097"
                           y3="3.59201"
                           yFract="0.49596108"
                           z3="1.81012"
                           zFract="0.24992944"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47953"
                           xFract="0.7565774"
                           y3="5.45746"
                           yFract="0.75353012"
                           z3="7.22081"
                           zFract="0.99700187"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65347"
                           xFract="0.50444707"
                           y3="3.60504"
                           yFract="0.49776017"
                           z3="3.68943"
                           zFract="0.50941219"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56232"
                           xFract="0.49186168"
                           y3="5.52378"
                           yFract="0.76268715"
                           z3="5.47724"
                           zFract="0.75626122"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40147"
                           xFract="0.74579939"
                           y3="3.66394"
                           yFract="0.5058927"
                           z3="5.43338"
                           zFract="0.75020532"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31982"
                           xFract="0.7345257"
                           y3="5.44037"
                           yFract="0.75117045"
                           z3="3.57565"
                           zFract="0.4937022"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s2s6s7;;s1s5;s2s8;;s10;s5s9s13;s4s6s8s12;s3s11s15;;s8s11s17;s17s18;s9;s3s16;s4s7s8s15s20;s20s22;s13s18s19s22s23;s11s18;s3s11s16s21s25;s10s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s15s16s21s28s29;s9s13s14s20s22s24s28s29s30;s5s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.668">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21148"
                           xFract="0.99571365"
                           y3="7.20136"
                           yFract="0.99431635"
                           z3="0.01937"
                           zFract="0.00267448"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1280"
                           xFract="0.0176734"
                           y3="1.77104"
                           yFract="0.24453354"
                           z3="1.85166"
                           zFract="0.25566501"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76382"
                           xFract="0.24353665"
                           y3="7.18925"
                           yFract="0.99264428"
                           z3="1.76981"
                           zFract="0.24436371"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73784"
                           xFract="0.2399495"
                           y3="1.89206"
                           yFract="0.26124318"
                           z3="7.19782"
                           zFract="0.99382757"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20097"
                           xFract="0.9942625"
                           y3="7.2416"
                           yFract="0.99987242"
                           z3="3.62389"
                           zFract="0.50036286"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0330"
                           xFract="0.00455642"
                           y3="1.76201"
                           yFract="0.24328673"
                           z3="5.41368"
                           zFract="0.74748527"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80302"
                           xFract="0.24894912"
                           y3="0.06285"
                           yFract="0.00867791"
                           z3="5.50859"
                           zFract="0.76058982"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89037"
                           xFract="0.26100984"
                           y3="1.7078"
                           yFract="0.23580177"
                           z3="3.68838"
                           zFract="0.50926721"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20288"
                           xFract="0.99452622"
                           y3="3.57582"
                           yFract="0.49372567"
                           z3="7.21435"
                           zFract="0.99610992"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16074"
                           xFract="0.9887078"
                           y3="5.43298"
                           yFract="0.75015009"
                           z3="1.7562"
                           zFract="0.24248453"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9169"
                           xFract="0.26467292"
                           y3="3.63513"
                           yFract="0.5019148"
                           z3="1.87035"
                           zFract="0.25824561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84222"
                           xFract="0.2543616"
                           y3="5.4081"
                           yFract="0.74671482"
                           z3="7.14573"
                           zFract="0.98663532"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17245"
                           xFract="0.99032464"
                           y3="3.59186"
                           yFract="0.49594037"
                           z3="3.61123"
                           zFract="0.49861485"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19894"
                           xFract="0.99398221"
                           y3="5.39744"
                           yFract="0.74524296"
                           z3="5.4093"
                           zFract="0.74688051"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81213"
                           xFract="0.25020697"
                           y3="3.54523"
                           yFract="0.489502"
                           z3="5.37219"
                           zFract="0.7417566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7866"
                           xFract="0.24668196"
                           y3="5.40343"
                           yFract="0.74607002"
                           z3="3.67092"
                           zFract="0.50685645"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.7033"
                           xFract="0.51132727"
                           y3="0.05793"
                           yFract="0.00799859"
                           z3="0.0526"
                           zFract="0.00726266"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60732"
                           xFract="0.49807498"
                           y3="1.81608"
                           yFract="0.25075236"
                           z3="1.85816"
                           zFract="0.25656249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47161"
                           xFract="0.75548386"
                           y3="7.24246"
                           yFract="0.99999116"
                           z3="1.84748"
                           zFract="0.25508787"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46485"
                           xFract="0.75455049"
                           y3="1.87419"
                           yFract="0.25877581"
                           z3="7.22137"
                           zFract="0.9970792"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61513"
                           xFract="0.49915333"
                           y3="7.20219"
                           yFract="0.99443095"
                           z3="3.60375"
                           zFract="0.49758206"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68359"
                           xFract="0.50860584"
                           y3="1.83796"
                           yFract="0.25377341"
                           z3="5.41612"
                           zFract="0.74782217"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52048"
                           xFract="0.76223151"
                           y3="0.03894"
                           yFract="0.00537658"
                           z3="5.37826"
                           zFract="0.74259471"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44463"
                           xFract="0.75175864"
                           y3="1.89275"
                           yFract="0.26133845"
                           z3="3.61756"
                           zFract="0.49948885"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6064"
                           xFract="0.49794795"
                           y3="3.61392"
                           yFract="0.49898627"
                           z3="0.00296"
                           zFract="0.0004087"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59096"
                           xFract="0.4958161"
                           y3="5.4420"
                           yFract="0.75139551"
                           z3="1.80796"
                           zFract="0.24963121"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39316"
                           xFract="0.744652"
                           y3="3.59336"
                           yFract="0.49614748"
                           z3="1.80406"
                           zFract="0.24909272"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48045"
                           xFract="0.75670443"
                           y3="5.45443"
                           yFract="0.75311176"
                           z3="7.21622"
                           zFract="0.99636812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65138"
                           xFract="0.5041585"
                           y3="3.60303"
                           yFract="0.49748265"
                           z3="3.67888"
                           zFract="0.50795551"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56755"
                           xFract="0.4925838"
                           y3="5.5336"
                           yFract="0.76404303"
                           z3="5.47824"
                           zFract="0.75639929"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3950"
                           xFract="0.74490606"
                           y3="3.66503"
                           yFract="0.5060432"
                           z3="5.44091"
                           zFract="0.75124501"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30824"
                           xFract="0.73292681"
                           y3="5.43707"
                           yFract="0.75071481"
                           z3="3.57491"
                           zFract="0.49360002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s2s6s7;;s1s5;s2s8;;s10;s5s9s13;s4s6s8s12;s3s11s15;;s8s11s17;s1s5s10;s9;s3s16s19;s4s7s8s15s20;s20s22;s13s18s22s23;s11s18;s3s11s16s19s21s25;s10s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s15s16s21s28s29;s9s13s14s20s22s24s28s29s30;s5s10s13s14s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.669">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21994"
                           xFract="0.99688175"
                           y3="7.20621"
                           yFract="0.994986"
                           z3="0.02162"
                           zFract="0.00298515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12393"
                           xFract="0.01711144"
                           y3="1.75962"
                           yFract="0.24295674"
                           z3="1.8534"
                           zFract="0.25590526"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77126"
                           xFract="0.24456391"
                           y3="7.19025"
                           yFract="0.99278235"
                           z3="1.76288"
                           zFract="0.24340686"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72894"
                           xFract="0.23872064"
                           y3="1.88906"
                           yFract="0.26082896"
                           z3="7.20295"
                           zFract="0.99453588"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20071"
                           xFract="0.9942266"
                           y3="0.00037"
                           yFract="0.00005109"
                           z3="3.63254"
                           zFract="0.50155719"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0346"
                           xFract="0.00477734"
                           y3="1.76777"
                           yFract="0.24408204"
                           z3="5.42255"
                           zFract="0.74870998"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7973"
                           xFract="0.24815934"
                           y3="0.07098"
                           yFract="0.00980045"
                           z3="5.51396"
                           zFract="0.76133127"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88427"
                           xFract="0.26016759"
                           y3="1.70415"
                           yFract="0.23529781"
                           z3="3.68436"
                           zFract="0.50871216"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21109"
                           xFract="0.9956598"
                           y3="3.56895"
                           yFract="0.4927771"
                           z3="7.22206"
                           zFract="0.99717447"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16642"
                           xFract="0.98949206"
                           y3="5.43902"
                           yFract="0.75098405"
                           z3="1.75248"
                           zFract="0.24197089"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90446"
                           xFract="0.26295529"
                           y3="3.62893"
                           yFract="0.50105875"
                           z3="1.86799"
                           zFract="0.25791975"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84649"
                           xFract="0.25495117"
                           y3="5.41393"
                           yFract="0.74751979"
                           z3="7.1421"
                           zFract="0.98613412"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17678"
                           xFract="0.9909225"
                           y3="3.59232"
                           yFract="0.49600388"
                           z3="3.60921"
                           zFract="0.49833594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20344"
                           xFract="0.99460354"
                           y3="5.39757"
                           yFract="0.74526091"
                           z3="5.41291"
                           zFract="0.74737895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8073"
                           xFract="0.24954008"
                           y3="3.54478"
                           yFract="0.48943987"
                           z3="5.37376"
                           zFract="0.74197338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78132"
                           xFract="0.24595293"
                           y3="5.40462"
                           yFract="0.74623432"
                           z3="3.67457"
                           zFract="0.50736042"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69446"
                           xFract="0.5101067"
                           y3="0.05794"
                           yFract="0.00799997"
                           z3="0.05434"
                           zFract="0.00750291"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60173"
                           xFract="0.49730315"
                           y3="1.82546"
                           yFract="0.25204749"
                           z3="1.85608"
                           zFract="0.2562753"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47014"
                           xFract="0.75528089"
                           y3="7.24028"
                           yFract="0.99969016"
                           z3="1.84628"
                           zFract="0.25492218"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45985"
                           xFract="0.75386012"
                           y3="1.8794"
                           yFract="0.25949517"
                           z3="7.22377"
                           zFract="0.99741057"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6202"
                           xFract="0.49985337"
                           y3="7.2059"
                           yFract="0.9949432"
                           z3="3.6039"
                           zFract="0.49760277"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68794"
                           xFract="0.50920646"
                           y3="1.83328"
                           yFract="0.25312722"
                           z3="5.4087"
                           zFract="0.74679766"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52121"
                           xFract="0.7623323"
                           y3="0.02965"
                           yFract="0.00409388"
                           z3="5.3728"
                           zFract="0.74184083"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45447"
                           xFract="0.75311728"
                           y3="1.89426"
                           yFract="0.26154694"
                           z3="3.62544"
                           zFract="0.50057687"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61383"
                           xFract="0.49897384"
                           y3="3.60733"
                           yFract="0.49807636"
                           z3="0.00284"
                           zFract="0.00039213"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59109"
                           xFract="0.49583405"
                           y3="5.43824"
                           yFract="0.75087635"
                           z3="1.79955"
                           zFract="0.24847001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40279"
                           xFract="0.74598165"
                           y3="3.59488"
                           yFract="0.49635735"
                           z3="1.79797"
                           zFract="0.24825185"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48053"
                           xFract="0.75671548"
                           y3="5.45128"
                           yFract="0.75267683"
                           z3="7.21181"
                           zFract="0.99575921"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64895"
                           xFract="0.50382298"
                           y3="3.60143"
                           yFract="0.49726173"
                           z3="3.66827"
                           zFract="0.50649055"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5733"
                           xFract="0.49337772"
                           y3="5.54274"
                           yFract="0.76530502"
                           z3="5.47893"
                           zFract="0.75649456"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38886"
                           xFract="0.74405829"
                           y3="3.66612"
                           yFract="0.5061937"
                           z3="5.44827"
                           zFract="0.75226123"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29783"
                           xFract="0.73148946"
                           y3="5.43365"
                           yFract="0.75024259"
                           z3="3.57463"
                           zFract="0.49356136"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s2s6s7;;s1;s2s8;;s10;s9s13;s4s6s8s12;s3s11s15;;s8s11s17;s1s10;s9;s3s16s19;s4s7s8s15s20;s5s20s22;s5s13s18s22s23;s11s18;s3s11s16s19s21s25;s10s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s15s16s21s28s29;s9s13s14s20s22s24s28s29s30;s10s13s14s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.670">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22833"
                           xFract="0.99804019"
                           y3="7.21137"
                           yFract="0.99569846"
                           z3="0.02354"
                           zFract="0.00325025"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11923"
                           xFract="0.01646249"
                           y3="1.74898"
                           yFract="0.24148764"
                           z3="1.85498"
                           zFract="0.25612342"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77897"
                           xFract="0.24562846"
                           y3="7.1912"
                           yFract="0.99291352"
                           z3="1.75629"
                           zFract="0.24249695"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72117"
                           xFract="0.23764781"
                           y3="1.88559"
                           yFract="0.26034984"
                           z3="7.20856"
                           zFract="0.99531047"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20102"
                           xFract="0.9942694"
                           y3="0.00129"
                           yFract="0.00017811"
                           z3="3.64078"
                           zFract="0.50269492"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03561"
                           xFract="0.00491679"
                           y3="1.7739"
                           yFract="0.24492843"
                           z3="5.43108"
                           zFract="0.74988775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79194"
                           xFract="0.24741927"
                           y3="0.07833"
                           yFract="0.01081529"
                           z3="5.51894"
                           zFract="0.76201888"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87782"
                           xFract="0.25927701"
                           y3="1.70109"
                           yFract="0.2348753"
                           z3="3.67986"
                           zFract="0.50809083"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21948"
                           xFract="0.99681824"
                           y3="3.56291"
                           yFract="0.49194314"
                           z3="7.22986"
                           zFract="0.99825144"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17272"
                           xFract="0.99036192"
                           y3="5.44435"
                           yFract="0.75171998"
                           z3="1.74947"
                           zFract="0.24155529"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89137"
                           xFract="0.26114791"
                           y3="3.62292"
                           yFract="0.50022893"
                           z3="1.86551"
                           zFract="0.25757733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8501"
                           xFract="0.25544962"
                           y3="5.41946"
                           yFract="0.74828333"
                           z3="7.13932"
                           zFract="0.98575027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18162"
                           xFract="0.99159078"
                           y3="3.59321"
                           yFract="0.49612676"
                           z3="3.60713"
                           zFract="0.49804875"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20816"
                           xFract="0.99525525"
                           y3="5.39777"
                           yFract="0.74528852"
                           z3="5.41631"
                           zFract="0.7478484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80255"
                           xFract="0.24888423"
                           y3="3.54493"
                           yFract="0.48946058"
                           z3="5.37544"
                           zFract="0.74220534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77613"
                           xFract="0.24523633"
                           y3="5.40607"
                           yFract="0.74643453"
                           z3="3.67787"
                           zFract="0.50781606"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68555"
                           xFract="0.50887646"
                           y3="0.05799"
                           yFract="0.00800688"
                           z3="0.05576"
                           zFract="0.00769897"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59636"
                           xFract="0.4965617"
                           y3="1.83428"
                           yFract="0.2532653"
                           z3="1.85369"
                           zFract="0.2559453"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46833"
                           xFract="0.75503098"
                           y3="7.23864"
                           yFract="0.99946372"
                           z3="1.84489"
                           zFract="0.25473026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45485"
                           xFract="0.75316975"
                           y3="1.88374"
                           yFract="0.26009441"
                           z3="7.22641"
                           zFract="0.99777509"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62507"
                           xFract="0.50052578"
                           y3="7.20988"
                           yFract="0.99549273"
                           z3="3.60413"
                           zFract="0.49763453"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69201"
                           xFract="0.50976842"
                           y3="1.82817"
                           yFract="0.25242167"
                           z3="5.40188"
                           zFract="0.745856"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52105"
                           xFract="0.76231021"
                           y3="0.0204"
                           yFract="0.0028167"
                           z3="5.36793"
                           zFract="0.74116841"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46399"
                           xFract="0.75443174"
                           y3="1.89493"
                           yFract="0.26163945"
                           z3="3.6330"
                           zFract="0.50162071"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62107"
                           xFract="0.49997349"
                           y3="3.60103"
                           yFract="0.4972065"
                           z3="0.00259"
                           zFract="0.00035761"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59129"
                           xFract="0.49586166"
                           y3="5.43458"
                           yFract="0.750371"
                           z3="1.79103"
                           zFract="0.24729362"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41239"
                           xFract="0.74730715"
                           y3="3.59657"
                           yFract="0.49659069"
                           z3="1.79191"
                           zFract="0.24741513"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47985"
                           xFract="0.75662159"
                           y3="5.44808"
                           yFract="0.75223499"
                           z3="7.20761"
                           zFract="0.9951793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64619"
                           xFract="0.50344189"
                           y3="3.60023"
                           yFract="0.49709604"
                           z3="3.65769"
                           zFract="0.50502974"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5795"
                           xFract="0.49423378"
                           y3="5.55118"
                           yFract="0.76647036"
                           z3="5.47929"
                           zFract="0.75654427"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38309"
                           xFract="0.7432616"
                           y3="3.66721"
                           yFract="0.5063442"
                           z3="5.45539"
                           zFract="0.75324431"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28865"
                           xFract="0.73022195"
                           y3="5.43012"
                           yFract="0.7497552"
                           z3="3.57478"
                           zFract="0.49358207"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s2s6s7;;s1;s2s8;;s10;s9s13;s4s6s8s12;s3s11s15;;s8s11s17;s1s10;s9;s3s16s19;s4s7s8s15s20;s5s20s22;s5s13s18s22s23;s11s18;s3s11s16s19s21s25;s10s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s15s16s21s28s29;s9s13s14s20s22s24s28s29s30;s10s13s14s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.671">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23652"
                           xFract="0.99917101"
                           y3="7.21679"
                           yFract="0.99644682"
                           z3="0.02511"
                           zFract="0.00346702"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11391"
                           xFract="0.01572794"
                           y3="1.73911"
                           yFract="0.24012485"
                           z3="1.85642"
                           zFract="0.25632224"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78691"
                           xFract="0.24672476"
                           y3="7.19208"
                           yFract="0.99303502"
                           z3="1.75012"
                           zFract="0.24164504"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71462"
                           xFract="0.23674343"
                           y3="1.88169"
                           yFract="0.25981136"
                           z3="7.21463"
                           zFract="0.99614858"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20189"
                           xFract="0.99438952"
                           y3="0.0018"
                           yFract="0.00024853"
                           z3="3.64856"
                           zFract="0.50376913"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03597"
                           xFract="0.0049665"
                           y3="1.78038"
                           yFract="0.24582314"
                           z3="5.43925"
                           zFract="0.75101581"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78697"
                           xFract="0.24673304"
                           y3="0.08488"
                           yFract="0.01171967"
                           z3="5.52349"
                           zFract="0.76264711"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87107"
                           xFract="0.25834502"
                           y3="1.69861"
                           yFract="0.23453288"
                           z3="3.67493"
                           zFract="0.50741012"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22797"
                           xFract="0.99799048"
                           y3="3.55774"
                           yFract="0.4912293"
                           z3="7.23773"
                           zFract="0.99933808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17958"
                           xFract="0.99130911"
                           y3="5.4490"
                           yFract="0.75236202"
                           z3="1.74715"
                           zFract="0.24123496"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87768"
                           xFract="0.25925768"
                           y3="3.61719"
                           yFract="0.49943777"
                           z3="1.8629"
                           zFract="0.25721696"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85309"
                           xFract="0.25586246"
                           y3="5.42463"
                           yFract="0.74899717"
                           z3="7.13737"
                           zFract="0.98548103"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18693"
                           xFract="0.99232395"
                           y3="3.59455"
                           yFract="0.49631178"
                           z3="3.60501"
                           zFract="0.49775603"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21305"
                           xFract="0.99593042"
                           y3="5.3980"
                           yFract="0.74532028"
                           z3="5.41952"
                           zFract="0.74829162"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79797"
                           xFract="0.24825185"
                           y3="3.54565"
                           yFract="0.48955999"
                           z3="5.37722"
                           zFract="0.74245111"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77109"
                           xFract="0.24454044"
                           y3="5.40779"
                           yFract="0.74667202"
                           z3="3.68079"
                           zFract="0.50821923"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67663"
                           xFract="0.50764485"
                           y3="0.05811"
                           yFract="0.00802345"
                           z3="0.05687"
                           zFract="0.00785223"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59129"
                           xFract="0.49586166"
                           y3="1.8425"
                           yFract="0.25440026"
                           z3="1.85103"
                           zFract="0.25557803"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46618"
                           xFract="0.75473412"
                           y3="7.23751"
                           yFract="0.9993077"
                           z3="1.84331"
                           zFract="0.2545121"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4499"
                           xFract="0.75248629"
                           y3="1.88716"
                           yFract="0.26056662"
                           z3="7.22924"
                           zFract="0.99816583"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62971"
                           xFract="0.50116644"
                           y3="7.21411"
                           yFract="0.99607678"
                           z3="3.60439"
                           zFract="0.49767043"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69573"
                           xFract="0.51028205"
                           y3="1.82268"
                           yFract="0.25166365"
                           z3="5.39566"
                           zFract="0.74499719"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52003"
                           xFract="0.76216938"
                           y3="0.01124"
                           yFract="0.00155195"
                           z3="5.3637"
                           zFract="0.74058436"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47313"
                           xFract="0.75569373"
                           y3="1.8948"
                           yFract="0.2616215"
                           z3="3.6402"
                           zFract="0.50261483"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62799"
                           xFract="0.50092896"
                           y3="3.59505"
                           yFract="0.49638082"
                           z3="0.00219"
                           zFract="0.00030238"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59154"
                           xFract="0.49589618"
                           y3="5.43099"
                           yFract="0.74987532"
                           z3="1.78246"
                           zFract="0.24611033"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42195"
                           xFract="0.74862714"
                           y3="3.59842"
                           yFract="0.49684613"
                           z3="1.78597"
                           zFract="0.24659497"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47848"
                           xFract="0.75643243"
                           y3="5.44487"
                           yFract="0.75179178"
                           z3="7.20367"
                           zFract="0.9946353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6431"
                           xFract="0.50301525"
                           y3="3.5994"
                           yFract="0.49698144"
                           z3="3.6472"
                           zFract="0.50358135"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58606"
                           xFract="0.49513954"
                           y3="5.55889"
                           yFract="0.76753491"
                           z3="5.47931"
                           zFract="0.75654703"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37773"
                           xFract="0.74252153"
                           y3="3.6683"
                           yFract="0.5064947"
                           z3="5.46219"
                           zFract="0.75418321"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28074"
                           xFract="0.72912979"
                           y3="5.42646"
                           yFract="0.74924985"
                           z3="3.57532"
                           zFract="0.49365663"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4;s4s6;s2s6s7;;s1;s2s8;;s10;s9s13;s4s6s8s12;s3s11s15;;s8s11s17;s1s10;s9;s3s16s19;s7s8s15s20;s5s20s22;s5s13s18s22s23;s11s18;s3s11s16s19s21s25;s10s13s18s24s25s26;s9s14;s8s11s15s16s18s22s24s26s27;s12s16s21s28s29;s9s13s14s20s22s24s28s29s30;s10s13s14s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.672">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00189"
                           xFract="0.00026096"
                           y3="7.2224"
                           yFract="0.99722141"
                           z3="0.02633"
                           zFract="0.00363547"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10796"
                           xFract="0.01490641"
                           y3="1.73001"
                           yFract="0.23886838"
                           z3="1.85776"
                           zFract="0.25650726"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79508"
                           xFract="0.24785282"
                           y3="7.19288"
                           yFract="0.99314548"
                           z3="1.74443"
                           zFract="0.2408594"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70936"
                           xFract="0.23601717"
                           y3="1.8774"
                           yFract="0.25921902"
                           z3="7.22113"
                           zFract="0.99704606"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20331"
                           xFract="0.99458559"
                           y3="0.00191"
                           yFract="0.00026372"
                           z3="3.65584"
                           zFract="0.5047743"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03563"
                           xFract="0.00491956"
                           y3="1.78717"
                           yFract="0.24676066"
                           z3="5.44701"
                           zFract="0.75208726"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78245"
                           xFract="0.24610895"
                           y3="0.09061"
                           yFract="0.01251083"
                           z3="5.52755"
                           zFract="0.76320769"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86407"
                           xFract="0.25737851"
                           y3="1.69671"
                           yFract="0.23427054"
                           z3="3.66963"
                           zFract="0.50667833"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2365"
                           xFract="0.99916825"
                           y3="3.55351"
                           yFract="0.49064525"
                           z3="0.00312"
                           zFract="0.00043079"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18696"
                           xFract="0.99232809"
                           y3="5.4530"
                           yFract="0.75291432"
                           z3="1.74551"
                           zFract="0.24100852"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86348"
                           xFract="0.25729704"
                           y3="3.61179"
                           yFract="0.49869217"
                           z3="1.86018"
                           zFract="0.2568414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85547"
                           xFract="0.25619107"
                           y3="5.4294"
                           yFract="0.74965578"
                           z3="7.13622"
                           zFract="0.98532224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19265"
                           xFract="0.99311373"
                           y3="3.59633"
                           yFract="0.49655755"
                           z3="3.60289"
                           zFract="0.49746332"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21807"
                           xFract="0.99662355"
                           y3="5.39821"
                           yFract="0.74534927"
                           z3="5.42256"
                           zFract="0.74871136"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79364"
                           xFract="0.24765399"
                           y3="3.5469"
                           yFract="0.48973258"
                           z3="5.37912"
                           zFract="0.74271345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76627"
                           xFract="0.24387493"
                           y3="5.40977"
                           yFract="0.7469454"
                           z3="3.68331"
                           zFract="0.50856718"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66779"
                           xFract="0.50642428"
                           y3="0.05834"
                           yFract="0.0080552"
                           z3="0.05767"
                           zFract="0.00796269"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58656"
                           xFract="0.49520858"
                           y3="1.85009"
                           yFract="0.25544824"
                           z3="1.84813"
                           zFract="0.25517761"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46371"
                           xFract="0.75439308"
                           y3="7.23687"
                           yFract="0.99921933"
                           z3="1.84156"
                           zFract="0.25427047"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44502"
                           xFract="0.75181249"
                           y3="1.88959"
                           yFract="0.26090214"
                           z3="7.23225"
                           zFract="0.99858143"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63406"
                           xFract="0.50176706"
                           y3="7.21858"
                           yFract="0.99669397"
                           z3="3.60463"
                           zFract="0.49770356"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69907"
                           xFract="0.51074322"
                           y3="1.81687"
                           yFract="0.25086144"
                           z3="5.39001"
                           zFract="0.74421707"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51823"
                           xFract="0.76192084"
                           y3="0.00223"
                           yFract="0.0003079"
                           z3="5.36018"
                           zFract="0.74009834"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48187"
                           xFract="0.75690049"
                           y3="1.89395"
                           yFract="0.26150414"
                           z3="3.64698"
                           zFract="0.50355097"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63449"
                           xFract="0.50182644"
                           y3="3.58943"
                           yFract="0.49560485"
                           z3="0.00166"
                           zFract="0.0002292"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59182"
                           xFract="0.49593484"
                           y3="5.42744"
                           yFract="0.74938516"
                           z3="1.77388"
                           zFract="0.24492566"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43145"
                           xFract="0.74993883"
                           y3="3.60041"
                           yFract="0.49712089"
                           z3="1.7802"
                           zFract="0.24579829"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47651"
                           xFract="0.75616042"
                           y3="5.44172"
                           yFract="0.75135685"
                           z3="7.20003"
                           zFract="0.99413271"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63969"
                           xFract="0.50254442"
                           y3="3.59891"
                           yFract="0.49691378"
                           z3="3.63686"
                           zFract="0.50215367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59289"
                           xFract="0.49608258"
                           y3="5.56587"
                           yFract="0.76849866"
                           z3="5.4790"
                           zFract="0.75650422"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37282"
                           xFract="0.74184359"
                           y3="3.66941"
                           yFract="0.50664796"
                           z3="5.46859"
                           zFract="0.75506688"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.27413"
                           xFract="0.72821712"
                           y3="5.42268"
                           yFract="0.74872793"
                           z3="3.57619"
                           zFract="0.49377676"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s4s6;s2s6s7;;s9;s2s8;;s10;s13;s4s6s8s12;s3s11s15;;s8s11s17;s10;;s3s16s19;s7s8s15s20;s5s20s22;s5s13s18s22s23;s11s18;s3s11s16s19s21s25;s9s10s13s18s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s12s16s21s28;s13s14s20s22s24s28s29s30;s10s13s14s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.673">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00937"
                           xFract="0.00129375"
                           y3="7.22814"
                           yFract="0.99801395"
                           z3="0.0272"
                           zFract="0.0037556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10138"
                           xFract="0.01399788"
                           y3="1.72165"
                           yFract="0.23771409"
                           z3="1.85902"
                           zFract="0.25668123"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80344"
                           xFract="0.24900711"
                           y3="7.19362"
                           yFract="0.99324766"
                           z3="1.73929"
                           zFract="0.2401497"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70547"
                           xFract="0.23548006"
                           y3="1.87276"
                           yFract="0.25857836"
                           z3="7.22803"
                           zFract="0.99799876"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20527"
                           xFract="0.99485621"
                           y3="0.0016"
                           yFract="0.00022092"
                           z3="3.66261"
                           zFract="0.50570906"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03456"
                           xFract="0.00477182"
                           y3="1.79423"
                           yFract="0.24773546"
                           z3="5.45434"
                           zFract="0.75309933"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7784"
                           xFract="0.24554976"
                           y3="0.09554"
                           yFract="0.01319153"
                           z3="5.53108"
                           zFract="0.76369509"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85684"
                           xFract="0.25638023"
                           y3="1.69539"
                           yFract="0.23408828"
                           z3="3.66399"
                           zFract="0.5058996"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00248"
                           xFract="0.00034242"
                           y3="3.55024"
                           yFract="0.49019375"
                           z3="0.01103"
                           zFract="0.00152295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1948"
                           xFract="0.99341058"
                           y3="5.4564"
                           yFract="0.75338377"
                           z3="1.74455"
                           zFract="0.24087597"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84881"
                           xFract="0.2552715"
                           y3="3.60677"
                           yFract="0.49799904"
                           z3="1.85733"
                           zFract="0.25644789"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85729"
                           xFract="0.25644237"
                           y3="5.43372"
                           yFract="0.75025226"
                           z3="7.13583"
                           zFract="0.9852684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19872"
                           xFract="0.99395183"
                           y3="3.59853"
                           yFract="0.49686132"
                           z3="3.60076"
                           zFract="0.49716922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22319"
                           xFract="0.99733049"
                           y3="5.3984"
                           yFract="0.74537551"
                           z3="5.42547"
                           zFract="0.74911315"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78965"
                           xFract="0.24710308"
                           y3="3.54864"
                           yFract="0.48997283"
                           z3="5.38112"
                           zFract="0.7429896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76172"
                           xFract="0.24324669"
                           y3="5.41202"
                           yFract="0.74725607"
                           z3="3.68543"
                           zFract="0.50885989"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65906"
                           xFract="0.5052189"
                           y3="0.05871"
                           yFract="0.00810629"
                           z3="0.05814"
                           zFract="0.00802759"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58221"
                           xFract="0.49460796"
                           y3="1.85705"
                           yFract="0.25640923"
                           z3="1.84502"
                           zFract="0.25474821"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46094"
                           xFract="0.75401062"
                           y3="7.23668"
                           yFract="0.9991931"
                           z3="1.83963"
                           zFract="0.25400399"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44025"
                           xFract="0.75115388"
                           y3="1.89099"
                           yFract="0.26109544"
                           z3="7.2354"
                           zFract="0.99901637"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6381"
                           xFract="0.50232488"
                           y3="7.2233"
                           yFract="0.99734568"
                           z3="3.60482"
                           zFract="0.4977298"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7020"
                           xFract="0.51114777"
                           y3="1.81078"
                           yFract="0.25002057"
                           z3="5.38492"
                           zFract="0.74351428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51569"
                           xFract="0.76157014"
                           y3="7.23596"
                           yFract="0.99909369"
                           z3="5.3574"
                           zFract="0.7397145"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49018"
                           xFract="0.75804788"
                           y3="1.89244"
                           yFract="0.26129565"
                           z3="3.65333"
                           zFract="0.50442774"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64047"
                           xFract="0.50265211"
                           y3="3.58417"
                           yFract="0.49487858"
                           z3="0.00098"
                           zFract="0.00013531"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59211"
                           xFract="0.49597488"
                           y3="5.42391"
                           yFract="0.74889776"
                           z3="1.76534"
                           zFract="0.24374652"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44088"
                           xFract="0.75124087"
                           y3="3.60254"
                           yFract="0.49741499"
                           z3="1.77467"
                           zFract="0.24503474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47402"
                           xFract="0.75581662"
                           y3="5.43869"
                           yFract="0.75093848"
                           z3="7.19674"
                           zFract="0.99367845"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63595"
                           xFract="0.50202802"
                           y3="3.59871"
                           yFract="0.49688617"
                           z3="3.62671"
                           zFract="0.50075222"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59991"
                           xFract="0.49705186"
                           y3="5.57209"
                           yFract="0.76935748"
                           z3="5.47835"
                           zFract="0.75641448"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36839"
                           xFract="0.74123192"
                           y3="3.67052"
                           yFract="0.50680122"
                           z3="5.47452"
                           zFract="0.75588566"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26883"
                           xFract="0.72748534"
                           y3="5.41875"
                           yFract="0.7481853"
                           z3="3.57734"
                           zFract="0.49393554"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s4s6;s2s6s7;s2;;s2s8s9;;s10;s13;s4s6s8s12;s3s11s15;;s8s11s17;s10;;s3s16s19;s7s8s15s20;s14s21;s5s13s18s22;s11s18;s3s11s16s19s21s25;s10s13s18s24s25s26;s14s23;s8s11s15s16s18s22s24s26s27;s12s16s21s23s28;s13s14s20s22s24s28s29s30;s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.674">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01633"
                           xFract="0.00225474"
                           y3="7.23396"
                           yFract="0.99881754"
                           z3="0.02772"
                           zFract="0.00382739"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09416"
                           xFract="0.01300099"
                           y3="1.71401"
                           yFract="0.23665921"
                           z3="1.86022"
                           zFract="0.25684692"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81198"
                           xFract="0.25018626"
                           y3="7.19428"
                           yFract="0.99333879"
                           z3="1.73475"
                           zFract="0.23952285"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70299"
                           xFract="0.23513764"
                           y3="1.8678"
                           yFract="0.25789352"
                           z3="7.23529"
                           zFract="0.99900118"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20773"
                           xFract="0.99519587"
                           y3="0.00085"
                           yFract="0.00011736"
                           z3="3.66883"
                           zFract="0.50656788"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03273"
                           xFract="0.00451914"
                           y3="1.80154"
                           yFract="0.24874477"
                           z3="5.46123"
                           zFract="0.75405066"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77485"
                           xFract="0.2450596"
                           y3="0.09968"
                           yFract="0.01376316"
                           z3="5.53403"
                           zFract="0.7641024"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84941"
                           xFract="0.25535435"
                           y3="1.69465"
                           yFract="0.23398611"
                           z3="3.65808"
                           zFract="0.50508359"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0109"
                           xFract="0.001505"
                           y3="3.54797"
                           yFract="0.48988032"
                           z3="0.01894"
                           zFract="0.00261511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20305"
                           xFract="0.99454969"
                           y3="5.45924"
                           yFract="0.75377589"
                           z3="1.74423"
                           zFract="0.24083179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83375"
                           xFract="0.25319212"
                           y3="3.60218"
                           yFract="0.49736528"
                           z3="1.85437"
                           zFract="0.25603919"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85858"
                           xFract="0.25662048"
                           y3="5.43756"
                           yFract="0.75078246"
                           z3="7.13615"
                           zFract="0.98531258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20509"
                           xFract="0.99483136"
                           y3="3.60115"
                           yFract="0.49722307"
                           z3="3.59866"
                           zFract="0.49687926"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22836"
                           xFract="0.99804433"
                           y3="5.39852"
                           yFract="0.74539208"
                           z3="5.42826"
                           zFract="0.74949838"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78606"
                           xFract="0.2466074"
                           y3="3.55083"
                           yFract="0.49027521"
                           z3="5.38322"
                           zFract="0.74327955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75751"
                           xFract="0.2426654"
                           y3="5.41455"
                           yFract="0.74760539"
                           z3="3.68713"
                           zFract="0.50909462"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65053"
                           xFract="0.50404113"
                           y3="0.05923"
                           yFract="0.00817809"
                           z3="0.05827"
                           zFract="0.00804554"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57826"
                           xFract="0.49406257"
                           y3="1.86336"
                           yFract="0.25728047"
                           z3="1.84172"
                           zFract="0.25429256"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45787"
                           xFract="0.75358673"
                           y3="7.23691"
                           yFract="0.99922486"
                           z3="1.83754"
                           zFract="0.25371542"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43561"
                           xFract="0.75051322"
                           y3="1.89132"
                           yFract="0.26114101"
                           z3="7.23867"
                           zFract="0.99946787"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64181"
                           xFract="0.50283713"
                           y3="7.22823"
                           yFract="0.99802638"
                           z3="3.6049"
                           zFract="0.49774084"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7045"
                           xFract="0.51149295"
                           y3="1.80445"
                           yFract="0.24914657"
                           z3="5.38037"
                           zFract="0.74288604"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51249"
                           xFract="0.7611283"
                           y3="7.2274"
                           yFract="0.99791178"
                           z3="5.35542"
                           zFract="0.73944111"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49804"
                           xFract="0.75913314"
                           y3="1.89032"
                           yFract="0.26100293"
                           z3="3.65921"
                           zFract="0.50523961"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64583"
                           xFract="0.50339219"
                           y3="3.57931"
                           yFract="0.49420754"
                           z3="0.00017"
                           zFract="0.00002347"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5924"
                           xFract="0.49601493"
                           y3="5.42038"
                           yFract="0.74841036"
                           z3="1.75688"
                           zFract="0.24257842"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45023"
                           xFract="0.75253185"
                           y3="3.60479"
                           yFract="0.49772565"
                           z3="1.76945"
                           zFract="0.244314"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47109"
                           xFract="0.75541206"
                           y3="5.43581"
                           yFract="0.75054083"
                           z3="7.19384"
                           zFract="0.99327803"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6319"
                           xFract="0.50146882"
                           y3="3.59878"
                           yFract="0.49689583"
                           z3="3.61678"
                           zFract="0.49938115"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60702"
                           xFract="0.49803356"
                           y3="5.57754"
                           yFract="0.77010998"
                           z3="5.47738"
                           zFract="0.75628055"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36446"
                           xFract="0.7406893"
                           y3="3.67162"
                           yFract="0.5069531"
                           z3="5.47993"
                           zFract="0.75663263"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26485"
                           xFract="0.7269358"
                           y3="5.41469"
                           yFract="0.74762472"
                           z3="3.57873"
                           zFract="0.49412746"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s4;s4s6;s2s6s7;s2;;s2s8s9;;s10;s13;s4s6s8s12;s3s11s15;;s8s11s17;s10;;s3s16s19;s7s8s15s20;s14s21;s5s13s18s22;s11s18;s3s11s16s19s21s25;s10s13s18s24s25s26;s14s23;s8s11s15s16s18s22s24s26s27;s12s16s21s23s28;s13s14s20s22s24s28s29s30;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.675">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02271"
                           xFract="0.00313565"
                           y3="7.23979"
                           yFract="0.99962251"
                           z3="0.0279"
                           zFract="0.00385225"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0863"
                           xFract="0.01191574"
                           y3="1.70706"
                           yFract="0.2356996"
                           z3="1.86137"
                           zFract="0.25700571"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82067"
                           xFract="0.25138612"
                           y3="7.19488"
                           yFract="0.99342163"
                           z3="1.73088"
                           zFract="0.23898851"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70195"
                           xFract="0.23499404"
                           y3="1.86257"
                           yFract="0.25717139"
                           z3="0.00035"
                           zFract="0.00004833"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21066"
                           xFract="0.99560043"
                           y3="7.2422"
                           yFract="0.99995526"
                           z3="3.67451"
                           zFract="0.50735213"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03013"
                           xFract="0.00416015"
                           y3="1.80908"
                           yFract="0.24978585"
                           z3="5.46769"
                           zFract="0.75494261"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77182"
                           xFract="0.24464123"
                           y3="0.10304"
                           yFract="0.01422708"
                           z3="5.53637"
                           zFract="0.7644255"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84183"
                           xFract="0.25430775"
                           y3="1.69447"
                           yFract="0.23396125"
                           z3="3.65193"
                           zFract="0.50423444"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01919"
                           xFract="0.00264963"
                           y3="3.54671"
                           yFract="0.48970635"
                           z3="0.02679"
                           zFract="0.00369899"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21167"
                           xFract="0.99573988"
                           y3="5.46158"
                           yFract="0.75409899"
                           z3="1.74454"
                           zFract="0.24087459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81837"
                           xFract="0.25106855"
                           y3="3.59804"
                           yFract="0.49679366"
                           z3="1.85131"
                           zFract="0.25561669"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85938"
                           xFract="0.25673094"
                           y3="5.44088"
                           yFract="0.75124087"
                           z3="7.13716"
                           zFract="0.98545203"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21169"
                           xFract="0.99574264"
                           y3="3.60418"
                           yFract="0.49764143"
                           z3="3.59661"
                           zFract="0.49659621"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23355"
                           xFract="0.99876093"
                           y3="5.39857"
                           yFract="0.74539898"
                           z3="5.43096"
                           zFract="0.74987118"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78293"
                           xFract="0.24617523"
                           y3="3.55343"
                           yFract="0.4906342"
                           z3="5.38544"
                           zFract="0.74358608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75369"
                           xFract="0.24213796"
                           y3="5.41736"
                           yFract="0.74799338"
                           z3="3.6884"
                           zFract="0.50926997"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64222"
                           xFract="0.50289374"
                           y3="0.05993"
                           yFract="0.00827474"
                           z3="0.05806"
                           zFract="0.00801654"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57476"
                           xFract="0.49357931"
                           y3="1.86903"
                           yFract="0.25806335"
                           z3="1.83827"
                           zFract="0.25381621"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45452"
                           xFract="0.75312419"
                           y3="7.2375"
                           yFract="0.99930632"
                           z3="1.83529"
                           zFract="0.25340475"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43115"
                           xFract="0.74989741"
                           y3="1.89057"
                           yFract="0.26103745"
                           z3="7.24203"
                           zFract="0.99993179"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64516"
                           xFract="0.50329968"
                           y3="7.23338"
                           yFract="0.99873746"
                           z3="3.60483"
                           zFract="0.49773118"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70652"
                           xFract="0.51177186"
                           y3="1.79794"
                           yFract="0.24824771"
                           z3="5.37634"
                           zFract="0.74232961"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5087"
                           xFract="0.760605"
                           y3="7.21915"
                           yFract="0.99677267"
                           z3="5.35424"
                           zFract="0.73927819"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50543"
                           xFract="0.7601535"
                           y3="1.88766"
                           yFract="0.26063566"
                           z3="3.66461"
                           zFract="0.50598521"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65051"
                           xFract="0.50403837"
                           y3="3.57485"
                           yFract="0.49359174"
                           z3="7.24174"
                           zFract="0.99989175"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59271"
                           xFract="0.49605773"
                           y3="5.41681"
                           yFract="0.74791744"
                           z3="1.74855"
                           zFract="0.24142826"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45949"
                           xFract="0.75381041"
                           y3="3.60718"
                           yFract="0.49805565"
                           z3="1.76458"
                           zFract="0.24364158"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4678"
                           xFract="0.7549578"
                           y3="5.43314"
                           yFract="0.75017218"
                           z3="7.19136"
                           zFract="0.99293561"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62754"
                           xFract="0.50086682"
                           y3="3.59909"
                           yFract="0.49693864"
                           z3="3.60711"
                           zFract="0.49804599"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61413"
                           xFract="0.49901526"
                           y3="5.58221"
                           yFract="0.77075478"
                           z3="5.47611"
                           zFract="0.75610519"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36105"
                           xFract="0.74021847"
                           y3="3.67269"
                           yFract="0.50710084"
                           z3="5.48476"
                           zFract="0.75729953"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26218"
                           xFract="0.72656715"
                           y3="5.41048"
                           yFract="0.74704343"
                           z3="3.58029"
                           zFract="0.49434286"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;;;s6;s2s6s7;s2s4;s5;s2s4s8s9;;s10;s5s13;s6s8s12;s3s11s15;s4;s4s8s11s17;s5s10;;s3s16s19;s7s8s15s20;s5s14s21;s13s18s22;s12s15s20s22;s3s11s16s19s21;s10s13s18s24s26;s14s23s25;s8s11s15s16s18s22s24s26s27;s12s16s21s23s25s28;s13s14s20s22s24s25s28s29s30;s5s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.676">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02842"
                           xFract="0.00392405"
                           y3="0.00306"
                           yFract="0.0004225"
                           z3="0.02773"
                           zFract="0.00382878"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07779"
                           xFract="0.01074073"
                           y3="1.70076"
                           yFract="0.23482974"
                           z3="1.86249"
                           zFract="0.25716035"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82946"
                           xFract="0.25259978"
                           y3="7.19541"
                           yFract="0.99349481"
                           z3="1.72773"
                           zFract="0.23855358"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70236"
                           xFract="0.23505065"
                           y3="1.8571"
                           yFract="0.25641613"
                           z3="0.00821"
                           zFract="0.00113358"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21404"
                           xFract="0.99606712"
                           y3="7.24059"
                           yFract="0.99973297"
                           z3="3.67963"
                           zFract="0.50805907"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02675"
                           xFract="0.00369346"
                           y3="1.81683"
                           yFract="0.25085592"
                           z3="5.4737"
                           zFract="0.75577244"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76932"
                           xFract="0.24429605"
                           y3="0.10564"
                           yFract="0.01458608"
                           z3="5.53804"
                           zFract="0.76465608"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8341"
                           xFract="0.25324044"
                           y3="1.69486"
                           yFract="0.2340151"
                           z3="3.64559"
                           zFract="0.50335905"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0273"
                           xFract="0.0037694"
                           y3="3.54645"
                           yFract="0.48967045"
                           z3="0.03456"
                           zFract="0.00477182"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22062"
                           xFract="0.99697564"
                           y3="5.46349"
                           yFract="0.75436271"
                           z3="1.74544"
                           zFract="0.24099886"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80273"
                           xFract="0.24890908"
                           y3="3.59436"
                           yFract="0.49628555"
                           z3="1.84815"
                           zFract="0.25518038"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85972"
                           xFract="0.25677789"
                           y3="5.44366"
                           yFract="0.75162471"
                           z3="7.1388"
                           zFract="0.98567847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21848"
                           xFract="0.99668016"
                           y3="3.60759"
                           yFract="0.49811226"
                           z3="3.59463"
                           zFract="0.49632283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23872"
                           xFract="0.99947477"
                           y3="5.39853"
                           yFract="0.74539346"
                           z3="5.43361"
                           zFract="0.75023707"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7803"
                           xFract="0.2458121"
                           y3="3.55641"
                           yFract="0.49104566"
                           z3="5.38777"
                           zFract="0.74390779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75032"
                           xFract="0.24167265"
                           y3="5.42047"
                           yFract="0.74842279"
                           z3="3.68924"
                           zFract="0.50938595"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6342"
                           xFract="0.50178639"
                           y3="0.06081"
                           yFract="0.00839624"
                           z3="0.05749"
                           zFract="0.00793784"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5717"
                           xFract="0.49315681"
                           y3="1.87405"
                           yFract="0.25875648"
                           z3="1.83469"
                           zFract="0.25332191"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45091"
                           xFract="0.75262574"
                           y3="7.23842"
                           yFract="0.99943335"
                           z3="1.8329"
                           zFract="0.25307476"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42688"
                           xFract="0.74930784"
                           y3="1.88872"
                           yFract="0.26078201"
                           z3="0.00295"
                           zFract="0.00040732"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64814"
                           xFract="0.50371114"
                           y3="7.23872"
                           yFract="0.99947477"
                           z3="3.60458"
                           zFract="0.49769666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70805"
                           xFract="0.51198312"
                           y3="1.7913"
                           yFract="0.2473309"
                           z3="5.3728"
                           zFract="0.74184083"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50439"
                           xFract="0.76000991"
                           y3="7.21122"
                           yFract="0.99567775"
                           z3="5.35388"
                           zFract="0.73922848"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51234"
                           xFract="0.76110759"
                           y3="1.88452"
                           yFract="0.26020211"
                           z3="3.66953"
                           zFract="0.50666453"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65441"
                           xFract="0.50457686"
                           y3="3.57081"
                           yFract="0.49303392"
                           z3="7.24064"
                           zFract="0.99973987"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59303"
                           xFract="0.49610191"
                           y3="5.41318"
                           yFract="0.74741623"
                           z3="1.74038"
                           zFract="0.2403002"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46865"
                           xFract="0.75507516"
                           y3="3.60969"
                           yFract="0.49840221"
                           z3="1.76011"
                           zFract="0.24302439"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46422"
                           xFract="0.7544635"
                           y3="5.43072"
                           yFract="0.74983804"
                           z3="7.18936"
                           zFract="0.99265947"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62286"
                           xFract="0.50022064"
                           y3="3.59961"
                           yFract="0.49701043"
                           z3="3.59771"
                           zFract="0.4967481"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62117"
                           xFract="0.4999873"
                           y3="5.58608"
                           yFract="0.77128913"
                           z3="5.47453"
                           zFract="0.75588704"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35817"
                           xFract="0.73982081"
                           y3="3.6737"
                           yFract="0.50724029"
                           z3="5.48897"
                           zFract="0.75788082"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26082"
                           xFract="0.72637937"
                           y3="5.40613"
                           yFract="0.74644281"
                           z3="3.58198"
                           zFract="0.4945762"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s2;;;s6;s2s6s7;s2s4;s5;s2s4s8s9;;s10;s5s13;s6s8s12;s3s11s15;s4;s4s8s11s17;s5s10;s17s18;s3s16s19;s7s8s15;s5s14s21;s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s14s23s25;s8s11s15s16s18s22s24s26s27;s12s16s21s23s25s28;s13s14s22s24s25s28s29s30;s5s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.677">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0334"
                           xFract="0.00461165"
                           y3="0.00876"
                           yFract="0.00120952"
                           z3="0.02725"
                           zFract="0.0037625"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06863"
                           xFract="0.00947598"
                           y3="1.69509"
                           yFract="0.23404686"
                           z3="1.86357"
                           zFract="0.25730947"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83833"
                           xFract="0.2538245"
                           y3="7.1959"
                           yFract="0.99356247"
                           z3="1.72536"
                           zFract="0.23822634"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70424"
                           xFract="0.23531023"
                           y3="1.85142"
                           yFract="0.25563188"
                           z3="0.0163"
                           zFract="0.0022506"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21783"
                           xFract="0.99659042"
                           y3="7.23855"
                           yFract="0.9994513"
                           z3="3.68422"
                           zFract="0.50869283"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02261"
                           xFract="0.00312184"
                           y3="1.82476"
                           yFract="0.25195084"
                           z3="5.47928"
                           zFract="0.75654288"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76734"
                           xFract="0.24402266"
                           y3="0.10753"
                           yFract="0.01484703"
                           z3="5.53901"
                           zFract="0.76479001"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82626"
                           xFract="0.25215795"
                           y3="1.69583"
                           yFract="0.23414903"
                           z3="3.6391"
                           zFract="0.50246295"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03517"
                           xFract="0.00485604"
                           y3="3.5472"
                           yFract="0.48977401"
                           z3="0.04221"
                           zFract="0.00582808"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22985"
                           xFract="0.99825006"
                           y3="5.46502"
                           yFract="0.75457396"
                           z3="1.74692"
                           zFract="0.2412032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78691"
                           xFract="0.24672476"
                           y3="3.59117"
                           yFract="0.49584509"
                           z3="1.84492"
                           zFract="0.2547344"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85963"
                           xFract="0.25676546"
                           y3="5.44589"
                           yFract="0.75193261"
                           z3="7.14104"
                           zFract="0.98598776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2254"
                           xFract="0.99763563"
                           y3="3.61136"
                           yFract="0.4986328"
                           z3="3.59274"
                           zFract="0.49606187"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00133"
                           xFract="0.00018364"
                           y3="5.3984"
                           yFract="0.74537551"
                           z3="5.43624"
                           zFract="0.75060021"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77824"
                           xFract="0.24552766"
                           y3="3.55974"
                           yFract="0.49150545"
                           z3="5.39023"
                           zFract="0.74424745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74745"
                           xFract="0.24127638"
                           y3="5.42389"
                           yFract="0.748895"
                           z3="3.68965"
                           zFract="0.50944256"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62651"
                           xFract="0.50072461"
                           y3="0.06189"
                           yFract="0.00854536"
                           z3="0.05653"
                           zFract="0.00780529"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56911"
                           xFract="0.4927992"
                           y3="1.87844"
                           yFract="0.25936262"
                           z3="1.8310"
                           zFract="0.25281242"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44705"
                           xFract="0.75209278"
                           y3="7.23961"
                           yFract="0.99959765"
                           z3="1.83036"
                           zFract="0.25272405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42285"
                           xFract="0.7487514"
                           y3="1.88575"
                           yFract="0.26037194"
                           z3="0.00646"
                           zFract="0.00089195"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65074"
                           xFract="0.50407013"
                           y3="0.0017"
                           yFract="0.00023472"
                           z3="3.60411"
                           zFract="0.49763176"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70907"
                           xFract="0.51212395"
                           y3="1.78457"
                           yFract="0.24640167"
                           z3="5.36974"
                           zFract="0.74141832"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49963"
                           xFract="0.75935268"
                           y3="7.20366"
                           yFract="0.99463391"
                           z3="5.35436"
                           zFract="0.73929475"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51876"
                           xFract="0.76199402"
                           y3="1.88093"
                           yFract="0.25970642"
                           z3="3.67395"
                           zFract="0.50727481"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65749"
                           xFract="0.50500212"
                           y3="3.5672"
                           yFract="0.49253548"
                           z3="7.23941"
                           zFract="0.99957004"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59338"
                           xFract="0.49615024"
                           y3="5.40947"
                           yFract="0.74690398"
                           z3="1.73241"
                           zFract="0.23919976"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4777"
                           xFract="0.75632473"
                           y3="3.61232"
                           yFract="0.49876535"
                           z3="1.75608"
                           zFract="0.24246796"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46042"
                           xFract="0.75393882"
                           y3="5.42859"
                           yFract="0.74954394"
                           z3="7.18787"
                           zFract="0.99245374"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61788"
                           xFract="0.49953304"
                           y3="3.60032"
                           yFract="0.49710847"
                           z3="3.58862"
                           zFract="0.49549301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62802"
                           xFract="0.5009331"
                           y3="5.58914"
                           yFract="0.77171163"
                           z3="5.47265"
                           zFract="0.75562746"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35584"
                           xFract="0.7394991"
                           y3="3.67463"
                           yFract="0.5073687"
                           z3="5.49251"
                           zFract="0.7583696"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26077"
                           xFract="0.72637246"
                           y3="5.40165"
                           yFract="0.74582425"
                           z3="3.58375"
                           zFract="0.49482059"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s2;;;s6;s2s6s7;s2s4;s5;s2s4s8s9;;s10;s12;s6s8s12s14;s3s11s14s15;s4;s4s8s11s17;s5s10;s17s18;s8s18;s7s8s15s21;s5;s13s18s21s22;s12s15s22;s3s11s19;s10s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s25s28;s13s22s24s25s28s29s30;s5s13s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.678">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03759"
                           xFract="0.00519018"
                           y3="0.01432"
                           yFract="0.00197721"
                           z3="0.02646"
                           zFract="0.00365342"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05883"
                           xFract="0.00812286"
                           y3="1.69003"
                           yFract="0.23334821"
                           z3="1.86462"
                           zFract="0.25745445"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84724"
                           xFract="0.25505473"
                           y3="7.19634"
                           yFract="0.99362322"
                           z3="1.72382"
                           zFract="0.23801371"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70758"
                           xFract="0.2357714"
                           y3="1.84558"
                           yFract="0.25482553"
                           z3="0.02458"
                           zFract="0.00339384"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22199"
                           xFract="0.9971648"
                           y3="7.23607"
                           yFract="0.99910887"
                           z3="3.68828"
                           zFract="0.5092534"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01772"
                           xFract="0.00244666"
                           y3="1.83287"
                           yFract="0.25307061"
                           z3="5.48445"
                           zFract="0.75725672"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7659"
                           xFract="0.24382384"
                           y3="0.10871"
                           yFract="0.01500996"
                           z3="5.53924"
                           zFract="0.76482177"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81833"
                           xFract="0.25106303"
                           y3="1.69736"
                           yFract="0.23436029"
                           z3="3.6325"
                           zFract="0.50155167"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04278"
                           xFract="0.00590678"
                           y3="3.54894"
                           yFract="0.49001425"
                           z3="0.04968"
                           zFract="0.00685949"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23932"
                           xFract="0.99955761"
                           y3="5.46625"
                           yFract="0.75474379"
                           z3="1.74894"
                           zFract="0.24148211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77099"
                           xFract="0.24452663"
                           y3="3.58848"
                           yFract="0.49547368"
                           z3="1.84162"
                           zFract="0.25427876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85915"
                           xFract="0.25669918"
                           y3="5.44755"
                           yFract="0.75216182"
                           z3="7.14384"
                           zFract="0.98637436"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2324"
                           xFract="0.99860214"
                           y3="3.61548"
                           yFract="0.49920166"
                           z3="3.59098"
                           zFract="0.49581886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00639"
                           xFract="0.00088229"
                           y3="5.39817"
                           yFract="0.74534375"
                           z3="5.43888"
                           zFract="0.75096472"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77679"
                           xFract="0.24532746"
                           y3="3.56339"
                           yFract="0.49200942"
                           z3="5.39283"
                           zFract="0.74460644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74515"
                           xFract="0.24095881"
                           y3="5.4276"
                           yFract="0.74940725"
                           z3="3.68961"
                           zFract="0.50943704"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61919"
                           xFract="0.49971391"
                           y3="0.06316"
                           yFract="0.00872072"
                           z3="0.05517"
                           zFract="0.00761751"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5670"
                           xFract="0.49250786"
                           y3="1.88223"
                           yFract="0.25988592"
                           z3="1.82722"
                           zFract="0.2522905"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44293"
                           xFract="0.75152392"
                           y3="7.24102"
                           yFract="0.99979234"
                           z3="1.82768"
                           zFract="0.25235401"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41907"
                           xFract="0.74822948"
                           y3="1.88167"
                           yFract="0.2598086"
                           z3="0.0100"
                           zFract="0.00138073"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65295"
                           xFract="0.50437527"
                           y3="0.00737"
                           yFract="0.0010176"
                           z3="3.60337"
                           zFract="0.49752959"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70956"
                           xFract="0.51219161"
                           y3="1.77781"
                           yFract="0.24546829"
                           z3="5.36713"
                           zFract="0.74105795"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4945"
                           xFract="0.75864436"
                           y3="7.19648"
                           yFract="0.99364255"
                           z3="5.35567"
                           zFract="0.73947563"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.5247"
                           xFract="0.76281418"
                           y3="1.87696"
                           yFract="0.25915827"
                           z3="3.67789"
                           zFract="0.50781882"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65969"
                           xFract="0.50530589"
                           y3="3.56402"
                           yFract="0.4920964"
                           z3="7.23803"
                           zFract="0.9993795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59376"
                           xFract="0.49620271"
                           y3="5.40565"
                           yFract="0.74637654"
                           z3="1.72468"
                           zFract="0.23813245"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48662"
                           xFract="0.75755634"
                           y3="3.61507"
                           yFract="0.49914505"
                           z3="1.75254"
                           zFract="0.24197918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45646"
                           xFract="0.75339205"
                           y3="5.42678"
                           yFract="0.74929403"
                           z3="7.18692"
                           zFract="0.99232257"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61258"
                           xFract="0.49880125"
                           y3="3.60118"
                           yFract="0.49722721"
                           z3="3.57984"
                           zFract="0.49428072"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63461"
                           xFract="0.501843"
                           y3="5.59135"
                           yFract="0.77201677"
                           z3="5.47049"
                           zFract="0.75532922"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35408"
                           xFract="0.73925609"
                           y3="3.67546"
                           yFract="0.5074833"
                           z3="5.49534"
                           zFract="0.75876034"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.2620"
                           xFract="0.72654229"
                           y3="5.39704"
                           yFract="0.74518773"
                           z3="3.58555"
                           zFract="0.49506912"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s2;;;s6;s2s6s7;s2s4;s5;s2s4s8s9;;s10;s12;s6s8s12s14;s3s11s14s15;s4;s4s8s11s17;s5s10;s17s18;s8s18;s7s8s15s21;s5;s13s21s22;s12s15s22;s3s11s19;s10s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s25s28;s13s22s24s25s28s29s30;s5s13s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.679">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04095"
                           xFract="0.00565411"
                           y3="0.01968"
                           yFract="0.00271728"
                           z3="0.02536"
                           zFract="0.00350154"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04838"
                           xFract="0.00667999"
                           y3="1.68554"
                           yFract="0.23272826"
                           z3="1.86565"
                           zFract="0.25759666"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85614"
                           xFract="0.25628358"
                           y3="7.19676"
                           yFract="0.99368121"
                           z3="1.72317"
                           zFract="0.23792396"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71237"
                           xFract="0.23643277"
                           y3="1.83959"
                           yFract="0.25399847"
                           z3="0.0330"
                           zFract="0.00455642"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22648"
                           xFract="0.99778475"
                           y3="7.23317"
                           yFract="0.99870846"
                           z3="3.69182"
                           zFract="0.50974218"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01211"
                           xFract="0.00167207"
                           y3="1.84112"
                           yFract="0.25420972"
                           z3="5.48922"
                           zFract="0.75791533"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76498"
                           xFract="0.24369681"
                           y3="0.10923"
                           yFract="0.01508176"
                           z3="5.53871"
                           zFract="0.76474859"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81032"
                           xFract="0.24995706"
                           y3="1.69947"
                           yFract="0.23465162"
                           z3="3.62583"
                           zFract="0.50063072"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05007"
                           xFract="0.00691334"
                           y3="3.55164"
                           yFract="0.49038705"
                           z3="0.05693"
                           zFract="0.00786052"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00646"
                           xFract="0.00089195"
                           y3="5.46724"
                           yFract="0.75488048"
                           z3="1.75148"
                           zFract="0.24183282"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75505"
                           xFract="0.24232574"
                           y3="3.58629"
                           yFract="0.4951713"
                           z3="1.83828"
                           zFract="0.25381759"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8583"
                           xFract="0.25658182"
                           y3="5.44863"
                           yFract="0.75231093"
                           z3="7.14716"
                           zFract="0.98683277"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23942"
                           xFract="0.99957142"
                           y3="3.61992"
                           yFract="0.49981471"
                           z3="3.58938"
                           zFract="0.49559794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01134"
                           xFract="0.00156575"
                           y3="5.39784"
                           yFract="0.74529819"
                           z3="5.44156"
                           zFract="0.75133476"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77599"
                           xFract="0.245217"
                           y3="3.56731"
                           yFract="0.49255066"
                           z3="5.39556"
                           zFract="0.74498338"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74348"
                           xFract="0.24072823"
                           y3="5.43163"
                           yFract="0.74996369"
                           z3="3.68912"
                           zFract="0.50936939"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61229"
                           xFract="0.49876121"
                           y3="0.06461"
                           yFract="0.00892092"
                           z3="0.05338"
                           zFract="0.00737036"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56538"
                           xFract="0.49228418"
                           y3="1.88543"
                           yFract="0.26032775"
                           z3="1.82339"
                           zFract="0.25176168"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43858"
                           xFract="0.7509233"
                           y3="0.00006"
                           yFract="0.00000828"
                           z3="1.82487"
                           zFract="0.25196603"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41557"
                           xFract="0.74774623"
                           y3="1.87649"
                           yFract="0.25909338"
                           z3="0.01357"
                           zFract="0.00187366"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65478"
                           xFract="0.50462794"
                           y3="0.01316"
                           yFract="0.00181705"
                           z3="3.60235"
                           zFract="0.49738876"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70951"
                           xFract="0.5121847"
                           y3="1.77107"
                           yFract="0.24453768"
                           z3="5.36497"
                           zFract="0.74075971"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48908"
                           xFract="0.757896"
                           y3="7.18973"
                           yFract="0.99271055"
                           z3="5.35782"
                           zFract="0.73977249"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53012"
                           xFract="0.76356254"
                           y3="1.87266"
                           yFract="0.25856456"
                           z3="3.68132"
                           zFract="0.50829241"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66096"
                           xFract="0.50548124"
                           y3="3.56129"
                           yFract="0.49171946"
                           z3="7.2365"
                           zFract="0.99916825"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59419"
                           xFract="0.49626208"
                           y3="5.4017"
                           yFract="0.74583115"
                           z3="1.71722"
                           zFract="0.23710242"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49539"
                           xFract="0.75876725"
                           y3="3.61793"
                           yFract="0.49953994"
                           z3="1.7495"
                           zFract="0.24155943"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45241"
                           xFract="0.75283285"
                           y3="5.42532"
                           yFract="0.74909244"
                           z3="7.18655"
                           zFract="0.99227148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60698"
                           xFract="0.49802804"
                           y3="3.60219"
                           yFract="0.49736666"
                           z3="3.57139"
                           zFract="0.493114"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64084"
                           xFract="0.5027032"
                           y3="5.5927"
                           yFract="0.77220317"
                           z3="5.46806"
                           zFract="0.7549937"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35291"
                           xFract="0.73909455"
                           y3="3.67614"
                           yFract="0.50757719"
                           z3="5.49743"
                           zFract="0.75904892"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26452"
                           xFract="0.72689024"
                           y3="5.39231"
                           yFract="0.74453464"
                           z3="3.58734"
                           zFract="0.49531627"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s2;;;s6;s2s6s7;s2s4;s3s9;s2s4s8s9s10;;;s12;s6s8s12s14;s3s10s11s14s15;s4;s4s8s11s17;s17s18;s17s18s19;s8s18s19;s7s8s15s21;s5;s13s19s21s22;s12s15s22;s3s11;s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s28;s13s22s24s25s28s29s30;s13s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.680">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04344"
                           xFract="0.00599791"
                           y3="0.0248"
                           yFract="0.00342422"
                           z3="0.02397"
                           zFract="0.00330962"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03729"
                           xFract="0.00514876"
                           y3="1.68161"
                           yFract="0.23218563"
                           z3="1.86663"
                           zFract="0.25773197"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8650"
                           xFract="0.25750691"
                           y3="7.19715"
                           yFract="0.99373506"
                           z3="1.72346"
                           zFract="0.237964"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71856"
                           xFract="0.23728744"
                           y3="1.83352"
                           yFract="0.25316036"
                           z3="0.0415"
                           zFract="0.00573005"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23124"
                           xFract="0.99844198"
                           y3="7.22983"
                           yFract="0.9982473"
                           z3="3.69487"
                           zFract="0.51016331"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00582"
                           xFract="0.00080359"
                           y3="1.84952"
                           yFract="0.25536954"
                           z3="5.49361"
                           zFract="0.75852148"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76457"
                           xFract="0.2436402"
                           y3="0.1091"
                           yFract="0.01506381"
                           z3="5.53737"
                           zFract="0.76456357"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80224"
                           xFract="0.24884143"
                           y3="1.70217"
                           yFract="0.23502442"
                           z3="3.61911"
                           zFract="0.49970287"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05701"
                           xFract="0.00787157"
                           y3="3.55528"
                           yFract="0.49088964"
                           z3="0.06388"
                           zFract="0.00882013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01627"
                           xFract="0.00224645"
                           y3="5.46809"
                           yFract="0.75499784"
                           z3="1.75453"
                           zFract="0.24225394"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7392"
                           xFract="0.24013728"
                           y3="3.58461"
                           yFract="0.49493933"
                           z3="1.83491"
                           zFract="0.25335228"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85711"
                           xFract="0.25641751"
                           y3="5.44914"
                           yFract="0.75238135"
                           z3="7.15096"
                           zFract="0.98735745"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00389"
                           xFract="0.00053711"
                           y3="3.62465"
                           yFract="0.50046779"
                           z3="3.58798"
                           zFract="0.49540464"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01616"
                           xFract="0.00223127"
                           y3="5.39741"
                           yFract="0.74523881"
                           z3="5.44432"
                           zFract="0.75171584"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77589"
                           xFract="0.24520319"
                           y3="3.57149"
                           yFract="0.49312781"
                           z3="5.39845"
                           zFract="0.74538241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74249"
                           xFract="0.24059154"
                           y3="5.43598"
                           yFract="0.75056431"
                           z3="3.68818"
                           zFract="0.5092396"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60585"
                           xFract="0.49787201"
                           y3="0.06623"
                           yFract="0.0091446"
                           z3="0.05112"
                           zFract="0.00705831"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56428"
                           xFract="0.4921323"
                           y3="1.88806"
                           yFract="0.26069089"
                           z3="1.81953"
                           zFract="0.25122872"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43398"
                           xFract="0.75028816"
                           y3="0.00174"
                           yFract="0.00024025"
                           z3="1.82194"
                           zFract="0.25156147"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41237"
                           xFract="0.74730439"
                           y3="1.87023"
                           yFract="0.25822904"
                           z3="0.01714"
                           zFract="0.00236658"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65622"
                           xFract="0.50482677"
                           y3="0.01904"
                           yFract="0.00262892"
                           z3="3.60101"
                           zFract="0.49720374"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70889"
                           xFract="0.5120991"
                           y3="1.7644"
                           yFract="0.24361673"
                           z3="5.36323"
                           zFract="0.74051947"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48344"
                           xFract="0.75711727"
                           y3="7.18342"
                           yFract="0.99183931"
                           z3="5.3608"
                           zFract="0.74018395"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53502"
                           xFract="0.7642391"
                           y3="1.86805"
                           yFract="0.25792804"
                           z3="3.68426"
                           zFract="0.50869835"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66128"
                           xFract="0.50552542"
                           y3="3.55899"
                           yFract="0.49140189"
                           z3="7.23481"
                           zFract="0.9989349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59467"
                           xFract="0.49632835"
                           y3="5.39761"
                           yFract="0.74526643"
                           z3="1.71008"
                           zFract="0.23611658"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5040"
                           xFract="0.75995606"
                           y3="3.62089"
                           yFract="0.49994864"
                           z3="1.74699"
                           zFract="0.24121287"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44832"
                           xFract="0.75226813"
                           y3="5.42422"
                           yFract="0.74894056"
                           z3="7.18678"
                           zFract="0.99230324"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60108"
                           xFract="0.4972134"
                           y3="3.60334"
                           yFract="0.49752545"
                           z3="3.56327"
                           zFract="0.49199285"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64662"
                           xFract="0.50350127"
                           y3="5.59315"
                           yFract="0.7722653"
                           z3="5.46535"
                           zFract="0.75461952"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35232"
                           xFract="0.73901308"
                           y3="3.67663"
                           yFract="0.50764485"
                           z3="5.49875"
                           zFract="0.75923117"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26832"
                           xFract="0.72741492"
                           y3="5.38749"
                           yFract="0.74386913"
                           z3="3.58906"
                           zFract="0.49555376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s2;;;s6;s2s6s7;s2s4;s3s9;s2s4s8s9s10;;s2s6s8s10s11;s12s13;s6s8s12s13s14;s3s10s11s13s14s15;s4;s4s8s11s17;s17s18;s17s18s19;s8s18s19;s7s8s15s21;s5;s19s21s22;s12s15s22;s3s11;s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s28;s22s24s25s28s29s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.681">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04503"
                           xFract="0.00621745"
                           y3="0.02965"
                           yFract="0.00409388"
                           z3="0.0223"
                           zFract="0.00307904"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02558"
                           xFract="0.00353192"
                           y3="1.67822"
                           yFract="0.23171756"
                           z3="1.86756"
                           zFract="0.25786038"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87377"
                           xFract="0.25871782"
                           y3="7.19753"
                           yFract="0.99378752"
                           z3="1.72474"
                           zFract="0.23814074"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72611"
                           xFract="0.2383299"
                           y3="1.82738"
                           yFract="0.25231259"
                           z3="0.05003"
                           zFract="0.00690781"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23622"
                           xFract="0.99912959"
                           y3="7.22606"
                           yFract="0.99772676"
                           z3="3.69744"
                           zFract="0.51051816"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24141"
                           xFract="0.99984619"
                           y3="1.85805"
                           yFract="0.2565473"
                           z3="5.49766"
                           zFract="0.75908067"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76467"
                           xFract="0.24365401"
                           y3="0.10837"
                           yFract="0.01496302"
                           z3="5.5352"
                           zFract="0.76426395"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7941"
                           xFract="0.24771751"
                           y3="1.70547"
                           yFract="0.23548006"
                           z3="3.61239"
                           zFract="0.49877501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06354"
                           xFract="0.00877318"
                           y3="3.55984"
                           yFract="0.49151925"
                           z3="0.07046"
                           zFract="0.00972865"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02618"
                           xFract="0.00361476"
                           y3="5.46886"
                           yFract="0.75510416"
                           z3="1.75807"
                           zFract="0.24274272"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72355"
                           xFract="0.23797643"
                           y3="3.58343"
                           yFract="0.49477641"
                           z3="1.83154"
                           zFract="0.25288698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8556"
                           xFract="0.25620902"
                           y3="5.44908"
                           yFract="0.75237307"
                           z3="7.15521"
                           zFract="0.98794426"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01079"
                           xFract="0.00148981"
                           y3="3.62966"
                           yFract="0.50115954"
                           z3="3.58682"
                           zFract="0.49524448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02082"
                           xFract="0.00287469"
                           y3="5.39689"
                           yFract="0.74516702"
                           z3="5.44718"
                           zFract="0.75211073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7765"
                           xFract="0.24528742"
                           y3="3.57587"
                           yFract="0.49373257"
                           z3="5.40149"
                           zFract="0.74580215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74226"
                           xFract="0.24055978"
                           y3="5.44064"
                           yFract="0.75120773"
                           z3="3.6868"
                           zFract="0.50904906"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59991"
                           xFract="0.49705186"
                           y3="0.0680"
                           yFract="0.00938899"
                           z3="0.04838"
                           zFract="0.00667999"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56369"
                           xFract="0.49205084"
                           y3="1.89015"
                           yFract="0.26097946"
                           z3="1.81567"
                           zFract="0.25069575"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42913"
                           xFract="0.7496185"
                           y3="0.00347"
                           yFract="0.00047911"
                           z3="1.8189"
                           zFract="0.25114173"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40948"
                           xFract="0.74690536"
                           y3="1.86291"
                           yFract="0.25721834"
                           z3="0.0207"
                           zFract="0.00285812"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65728"
                           xFract="0.50497313"
                           y3="0.02498"
                           yFract="0.00344907"
                           z3="3.59932"
                           zFract="0.49697039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70769"
                           xFract="0.51193341"
                           y3="1.75786"
                           yFract="0.24271373"
                           z3="5.36191"
                           zFract="0.74033721"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47766"
                           xFract="0.75631921"
                           y3="7.17759"
                           yFract="0.99103434"
                           z3="5.3646"
                           zFract="0.74070863"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53939"
                           xFract="0.76484248"
                           y3="1.86318"
                           yFract="0.25725562"
                           z3="3.6867"
                           zFract="0.50903525"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66063"
                           xFract="0.50543567"
                           y3="3.55714"
                           yFract="0.49114646"
                           z3="7.23296"
                           zFract="0.99867947"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59523"
                           xFract="0.49640567"
                           y3="5.39335"
                           yFract="0.74467824"
                           z3="1.70331"
                           zFract="0.23518182"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51242"
                           xFract="0.76111864"
                           y3="3.62394"
                           yFract="0.50036976"
                           z3="1.74504"
                           zFract="0.24094363"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44425"
                           xFract="0.75170617"
                           y3="5.42352"
                           yFract="0.74884391"
                           z3="7.18765"
                           zFract="0.99242336"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59487"
                           xFract="0.49635597"
                           y3="3.60461"
                           yFract="0.4977008"
                           z3="3.5555"
                           zFract="0.49092002"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65186"
                           xFract="0.50422477"
                           y3="5.59268"
                           yFract="0.77220041"
                           z3="5.46237"
                           zFract="0.75420806"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35233"
                           xFract="0.73901447"
                           y3="3.67692"
                           yFract="0.50768489"
                           z3="5.49928"
                           zFract="0.75930435"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.27339"
                           xFract="0.72811495"
                           y3="5.38259"
                           yFract="0.74319257"
                           z3="3.59068"
                           zFract="0.49577744"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s2;;;;s2s7;s2s4;s3s9;s2s4s8s9s10;;s2s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s4;s4s8s11s17;s17s18;s17s18s19;s8s18s19;s7s8s15s21;s5;s6s19s21s22;s12s15s22;s3s11;s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s28;s6s22s24s25s28s29s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.682">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04571"
                           xFract="0.00631134"
                           y3="0.03418"
                           yFract="0.00471935"
                           z3="0.02035"
                           zFract="0.00280979"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01325"
                           xFract="0.00182947"
                           y3="1.67534"
                           yFract="0.23131991"
                           z3="1.8684"
                           zFract="0.25797636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88239"
                           xFract="0.25990801"
                           y3="7.19789"
                           yFract="0.99383723"
                           z3="1.72705"
                           zFract="0.23845969"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73495"
                           xFract="0.23955047"
                           y3="1.82122"
                           yFract="0.25146206"
                           z3="0.05854"
                           zFract="0.00808282"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24136"
                           xFract="0.99983928"
                           y3="7.22188"
                           yFract="0.99714961"
                           z3="3.69955"
                           zFract="0.51080949"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23389"
                           xFract="0.99880787"
                           y3="1.86669"
                           yFract="0.25774026"
                           z3="5.50139"
                           zFract="0.75959569"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76524"
                           xFract="0.24373271"
                           y3="0.10706"
                           yFract="0.01478214"
                           z3="5.53218"
                           zFract="0.76384697"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78592"
                           xFract="0.24658807"
                           y3="1.70938"
                           yFract="0.23601993"
                           z3="3.60569"
                           zFract="0.49784992"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06963"
                           xFract="0.00961405"
                           y3="3.56526"
                           yFract="0.49226761"
                           z3="0.07659"
                           zFract="0.01057504"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03615"
                           xFract="0.00499135"
                           y3="5.46964"
                           yFract="0.75521186"
                           z3="1.76207"
                           zFract="0.24329502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70821"
                           xFract="0.23585838"
                           y3="3.58274"
                           yFract="0.49468114"
                           z3="1.82821"
                           zFract="0.25242719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8538"
                           xFract="0.25596049"
                           y3="5.44845"
                           yFract="0.75228608"
                           z3="7.15987"
                           zFract="0.98858768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01755"
                           xFract="0.00242319"
                           y3="3.63492"
                           yFract="0.50188581"
                           z3="3.58597"
                           zFract="0.49512711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02528"
                           xFract="0.0034905"
                           y3="5.39628"
                           yFract="0.74508279"
                           z3="5.45016"
                           zFract="0.75252219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77789"
                           xFract="0.24547934"
                           y3="3.58044"
                           yFract="0.49436357"
                           z3="5.4047"
                           zFract="0.74624537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74286"
                           xFract="0.24064263"
                           y3="5.44561"
                           yFract="0.75189395"
                           z3="3.68496"
                           zFract="0.508795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5945"
                           xFract="0.49630488"
                           y3="0.06986"
                           yFract="0.00964581"
                           z3="0.04512"
                           zFract="0.00622987"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56365"
                           xFract="0.49204531"
                           y3="1.89171"
                           yFract="0.26119485"
                           z3="1.81185"
                           zFract="0.25016831"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42405"
                           xFract="0.74891709"
                           y3="0.00518"
                           yFract="0.00071522"
                           z3="1.81576"
                           zFract="0.25070818"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40691"
                           xFract="0.74655051"
                           y3="1.85456"
                           yFract="0.25606543"
                           z3="0.02422"
                           zFract="0.00334414"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65798"
                           xFract="0.50506978"
                           y3="0.03096"
                           yFract="0.00427475"
                           z3="3.59729"
                           zFract="0.4966901"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7059"
                           xFract="0.51168626"
                           y3="1.75151"
                           yFract="0.24183696"
                           z3="5.3610"
                           zFract="0.74021156"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47183"
                           xFract="0.75551424"
                           y3="7.17227"
                           yFract="0.99029979"
                           z3="5.3692"
                           zFract="0.74134376"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54319"
                           xFract="0.76536716"
                           y3="1.85808"
                           yFract="0.25655145"
                           z3="3.68865"
                           zFract="0.50930449"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65899"
                           xFract="0.50520923"
                           y3="3.55571"
                           yFract="0.49094901"
                           z3="7.23094"
                           zFract="0.99840056"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59589"
                           xFract="0.4964968"
                           y3="5.38891"
                           yFract="0.74406519"
                           z3="1.69694"
                           zFract="0.2343023"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52062"
                           xFract="0.76225084"
                           y3="3.62707"
                           yFract="0.50080193"
                           z3="1.74367"
                           zFract="0.24075447"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44023"
                           xFract="0.75115112"
                           y3="5.42322"
                           yFract="0.74880249"
                           z3="7.18919"
                           zFract="0.99263599"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58836"
                           xFract="0.49545711"
                           y3="3.60599"
                           yFract="0.49789134"
                           z3="3.54809"
                           zFract="0.48989689"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65648"
                           xFract="0.50486267"
                           y3="5.59123"
                           yFract="0.7720002"
                           z3="5.45911"
                           zFract="0.75375794"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35294"
                           xFract="0.73909869"
                           y3="3.67695"
                           yFract="0.50768903"
                           z3="5.49902"
                           zFract="0.75926845"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.27974"
                           xFract="0.72899172"
                           y3="5.37764"
                           yFract="0.7425091"
                           z3="3.59216"
                           zFract="0.49598179"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s2;;;;s2s7;s2s4;s3s9;s2s4s8s9s10;;s2s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s4;s4s8s11s17;s17s18;s17s18s19;s8s18s19;s7s8s15s21;s5;s6s19s21s22;s12s15s22;s3s11;s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s28;s6s22s24s25s28s29s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.683">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04546"
                           xFract="0.00627682"
                           y3="0.03837"
                           yFract="0.00529788"
                           z3="0.01814"
                           zFract="0.00250465"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00034"
                           xFract="0.00004694"
                           y3="1.67298"
                           yFract="0.23099406"
                           z3="1.86914"
                           zFract="0.25807854"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89082"
                           xFract="0.26107197"
                           y3="7.19825"
                           yFract="0.99388694"
                           z3="1.73044"
                           zFract="0.23892776"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7450"
                           xFract="0.2409381"
                           y3="1.81509"
                           yFract="0.25061567"
                           z3="0.06695"
                           zFract="0.00924401"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00409"
                           xFract="0.00056472"
                           y3="7.2173"
                           yFract="0.99651724"
                           z3="3.7012"
                           zFract="0.51103731"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22585"
                           xFract="0.99769776"
                           y3="1.87545"
                           yFract="0.25894978"
                           z3="5.50484"
                           zFract="0.76007204"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76629"
                           xFract="0.24387769"
                           y3="0.10519"
                           yFract="0.01452394"
                           z3="5.52828"
                           zFract="0.76330848"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77771"
                           xFract="0.24545449"
                           y3="1.71392"
                           yFract="0.23664678"
                           z3="3.59904"
                           zFract="0.49693173"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0752"
                           xFract="0.01038312"
                           y3="3.57151"
                           yFract="0.49313057"
                           z3="0.08215"
                           zFract="0.01134273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04612"
                           xFract="0.00636795"
                           y3="5.47052"
                           yFract="0.75533336"
                           z3="1.76653"
                           zFract="0.24391082"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69334"
                           xFract="0.23380523"
                           y3="3.58251"
                           yFract="0.49464938"
                           z3="1.82495"
                           zFract="0.25197707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85172"
                           xFract="0.2556733"
                           y3="5.44729"
                           yFract="0.75212592"
                           z3="7.16492"
                           zFract="0.98928495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02411"
                           xFract="0.00332895"
                           y3="3.64042"
                           yFract="0.50264521"
                           z3="3.58547"
                           zFract="0.49505808"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02951"
                           xFract="0.00407455"
                           y3="5.39558"
                           yFract="0.74498614"
                           z3="5.45329"
                           zFract="0.75295436"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78006"
                           xFract="0.24577896"
                           y3="3.58516"
                           yFract="0.49501527"
                           z3="5.40808"
                           zFract="0.74671206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74436"
                           xFract="0.24084974"
                           y3="5.45089"
                           yFract="0.75262298"
                           z3="3.68268"
                           zFract="0.50848019"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58965"
                           xFract="0.49563522"
                           y3="0.07179"
                           yFract="0.00991229"
                           z3="0.04131"
                           zFract="0.00570381"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56417"
                           xFract="0.49211711"
                           y3="1.89278"
                           yFract="0.26134259"
                           z3="1.80811"
                           zFract="0.24965192"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4187"
                           xFract="0.7481784"
                           y3="0.00682"
                           yFract="0.00094166"
                           z3="1.81253"
                           zFract="0.2502622"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40468"
                           xFract="0.74624261"
                           y3="1.84523"
                           yFract="0.2547772"
                           z3="0.02769"
                           zFract="0.00382325"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65831"
                           xFract="0.50511534"
                           y3="0.03691"
                           yFract="0.00509629"
                           z3="3.59488"
                           zFract="0.49635735"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70351"
                           xFract="0.51135626"
                           y3="1.74542"
                           yFract="0.24099609"
                           z3="5.36047"
                           zFract="0.74013838"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46601"
                           xFract="0.75471065"
                           y3="7.1675"
                           yFract="0.98964118"
                           z3="5.37459"
                           zFract="0.74208798"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54641"
                           xFract="0.76581175"
                           y3="1.85278"
                           yFract="0.25581966"
                           z3="3.6901"
                           zFract="0.5095047"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65638"
                           xFract="0.50484886"
                           y3="3.55472"
                           yFract="0.49081232"
                           z3="7.22872"
                           zFract="0.99809403"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59667"
                           xFract="0.4966045"
                           y3="5.38429"
                           yFract="0.74342729"
                           z3="1.69102"
                           zFract="0.2334849"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52855"
                           xFract="0.76334576"
                           y3="3.63026"
                           yFract="0.50124238"
                           z3="1.74288"
                           zFract="0.24064539"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43632"
                           xFract="0.75061125"
                           y3="5.42332"
                           yFract="0.7488163"
                           z3="7.19141"
                           zFract="0.99294252"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58156"
                           xFract="0.49451821"
                           y3="3.6075"
                           yFract="0.49809983"
                           z3="3.54105"
                           zFract="0.48892486"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6604"
                           xFract="0.50540392"
                           y3="5.58877"
                           yFract="0.77166054"
                           z3="5.45556"
                           zFract="0.75326778"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35415"
                           xFract="0.73926576"
                           y3="3.67669"
                           yFract="0.50765313"
                           z3="5.49795"
                           zFract="0.75912072"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28735"
                           xFract="0.73004245"
                           y3="5.37265"
                           yFract="0.74182012"
                           z3="3.59347"
                           zFract="0.49616266"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;s1s2;;;;s2s7;s2s4;s3s5s9;s2s4s8s9s10;;s2s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s4;s4s8s11s17;s17s18;s17s18s19;s8s18s19;s7s8s15s21;;s6s19s21s22;s12s15s22;s3s11;s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s28;s6s22s24s25s28s29s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.684">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0443"
                           xFract="0.00611665"
                           y3="0.04219"
                           yFract="0.00582532"
                           z3="0.01568"
                           zFract="0.00216499"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22941"
                           xFract="0.99818931"
                           y3="1.67111"
                           yFract="0.23073586"
                           z3="1.86973"
                           zFract="0.25816"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8990"
                           xFract="0.26220141"
                           y3="7.19862"
                           yFract="0.99393802"
                           z3="1.73494"
                           zFract="0.23954909"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75618"
                           xFract="0.24248176"
                           y3="1.80902"
                           yFract="0.24977756"
                           z3="0.0752"
                           zFract="0.01038312"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00937"
                           xFract="0.00129375"
                           y3="7.21234"
                           yFract="0.99583239"
                           z3="3.70244"
                           zFract="0.51120852"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21738"
                           xFract="0.99652828"
                           y3="1.8843"
                           yFract="0.26017173"
                           z3="5.50804"
                           zFract="0.76051388"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76777"
                           xFract="0.24408204"
                           y3="0.10279"
                           yFract="0.01419257"
                           z3="5.52349"
                           zFract="0.76264711"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76947"
                           xFract="0.24431676"
                           y3="1.71912"
                           yFract="0.23736476"
                           z3="3.59249"
                           zFract="0.49602735"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0802"
                           xFract="0.01107349"
                           y3="3.57852"
                           yFract="0.49409847"
                           z3="0.08703"
                           zFract="0.01201653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05602"
                           xFract="0.00773487"
                           y3="5.47158"
                           yFract="0.75547972"
                           z3="1.77141"
                           zFract="0.24458462"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67907"
                           xFract="0.23183492"
                           y3="3.58272"
                           yFract="0.49467837"
                           z3="1.8218"
                           zFract="0.25154214"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84939"
                           xFract="0.25535159"
                           y3="5.44561"
                           yFract="0.75189395"
                           z3="7.17034"
                           zFract="0.99003331"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03042"
                           xFract="0.00420019"
                           y3="3.64611"
                           yFract="0.50343085"
                           z3="3.58539"
                           zFract="0.49504703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0335"
                           xFract="0.00462546"
                           y3="5.39482"
                           yFract="0.7448812"
                           z3="5.45657"
                           zFract="0.75340724"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78306"
                           xFract="0.24619318"
                           y3="3.58998"
                           yFract="0.49568079"
                           z3="5.41163"
                           zFract="0.74720222"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74683"
                           xFract="0.24119078"
                           y3="5.45646"
                           yFract="0.75339205"
                           z3="3.67996"
                           zFract="0.50810463"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5854"
                           xFract="0.49504841"
                           y3="0.07373"
                           yFract="0.01018015"
                           z3="0.03693"
                           zFract="0.00509905"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56529"
                           xFract="0.49227175"
                           y3="1.89339"
                           yFract="0.26142682"
                           z3="1.80449"
                           zFract="0.24915209"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41311"
                           xFract="0.74740657"
                           y3="0.00831"
                           yFract="0.00114739"
                           z3="1.80924"
                           zFract="0.24980794"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40277"
                           xFract="0.74597889"
                           y3="1.83499"
                           yFract="0.25336333"
                           z3="0.03107"
                           zFract="0.00428994"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65829"
                           xFract="0.50511258"
                           y3="0.04282"
                           yFract="0.0059123"
                           z3="3.59209"
                           zFract="0.49597212"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7005"
                           xFract="0.51094066"
                           y3="1.73964"
                           yFract="0.24019803"
                           z3="5.36034"
                           zFract="0.74012043"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46028"
                           xFract="0.75391949"
                           y3="7.16331"
                           yFract="0.98906265"
                           z3="5.38076"
                           zFract="0.74293989"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54902"
                           xFract="0.76617212"
                           y3="1.84731"
                           yFract="0.25506439"
                           z3="3.69108"
                           zFract="0.50964001"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6528"
                           xFract="0.50435456"
                           y3="3.55413"
                           yFract="0.49073086"
                           z3="7.2263"
                           zFract="0.9977599"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59758"
                           xFract="0.49673015"
                           y3="5.37946"
                           yFract="0.7427604"
                           z3="1.68561"
                           zFract="0.23273792"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53618"
                           xFract="0.76439926"
                           y3="3.6335"
                           yFract="0.50168974"
                           z3="1.74271"
                           zFract="0.24062192"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43255"
                           xFract="0.75009071"
                           y3="5.42382"
                           yFract="0.74888533"
                           z3="7.19434"
                           zFract="0.99334707"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57448"
                           xFract="0.49354065"
                           y3="3.60911"
                           yFract="0.49832213"
                           z3="3.5344"
                           zFract="0.48800667"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66352"
                           xFract="0.50583471"
                           y3="5.58525"
                           yFract="0.77117452"
                           z3="5.45172"
                           zFract="0.75273758"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35595"
                           xFract="0.73951429"
                           y3="3.67613"
                           yFract="0.50757581"
                           z3="5.49608"
                           zFract="0.75886252"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29623"
                           xFract="0.73126855"
                           y3="5.36766"
                           yFract="0.74113113"
                           z3="3.59458"
                           zFract="0.49631593"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s4;s4s8s11s17;s2s17s18;s2s17s18s19;s8s18s19;s7s8s15s21;;s2s6s19s21s22;s12s15s22;s3s11;s2s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s28;s6s22s24s25s28s29s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.685">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04224"
                           xFract="0.00583222"
                           y3="0.04561"
                           yFract="0.00629753"
                           z3="0.01296"
                           zFract="0.00178943"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21547"
                           xFract="0.99626456"
                           y3="1.66975"
                           yFract="0.23054808"
                           z3="1.87015"
                           zFract="0.25821799"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90689"
                           xFract="0.26329081"
                           y3="7.19899"
                           yFract="0.99398911"
                           z3="1.74059"
                           zFract="0.2403292"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76837"
                           xFract="0.24416488"
                           y3="1.80306"
                           yFract="0.24895465"
                           z3="0.08322"
                           zFract="0.01149047"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01462"
                           xFract="0.00201863"
                           y3="7.20701"
                           yFract="0.99509646"
                           z3="3.70326"
                           zFract="0.51132174"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20854"
                           xFract="0.99530771"
                           y3="1.89322"
                           yFract="0.26140335"
                           z3="5.51102"
                           zFract="0.76092533"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76967"
                           xFract="0.24434437"
                           y3="0.09989"
                           yFract="0.01379215"
                           z3="5.51781"
                           zFract="0.76186285"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76122"
                           xFract="0.24317765"
                           y3="1.72498"
                           yFract="0.23817387"
                           z3="3.58605"
                           zFract="0.49513816"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08457"
                           xFract="0.01167687"
                           y3="3.58626"
                           yFract="0.49516715"
                           z3="0.09112"
                           zFract="0.01258125"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0658"
                           xFract="0.00908523"
                           y3="5.47293"
                           yFract="0.75566612"
                           z3="1.77671"
                           zFract="0.24531641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66557"
                           xFract="0.22997093"
                           y3="3.58333"
                           yFract="0.4947626"
                           z3="1.81882"
                           zFract="0.25113068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84683"
                           xFract="0.25499812"
                           y3="5.44346"
                           yFract="0.7515971"
                           z3="7.17609"
                           zFract="0.99082723"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0364"
                           xFract="0.00502587"
                           y3="3.65197"
                           yFract="0.50423996"
                           z3="3.5858"
                           zFract="0.49510364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0372"
                           xFract="0.00513633"
                           y3="5.3940"
                           yFract="0.74476798"
                           z3="5.46003"
                           zFract="0.75388497"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78691"
                           xFract="0.24672476"
                           y3="3.59488"
                           yFract="0.49635735"
                           z3="5.41535"
                           zFract="0.74771585"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75035"
                           xFract="0.2416768"
                           y3="5.46233"
                           yFract="0.75420254"
                           z3="3.67681"
                           zFract="0.5076697"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58178"
                           xFract="0.49454859"
                           y3="0.07559"
                           yFract="0.01043697"
                           z3="0.03195"
                           zFract="0.00441145"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56703"
                           xFract="0.492512"
                           y3="1.89357"
                           yFract="0.26145167"
                           z3="1.80104"
                           zFract="0.24867574"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40725"
                           xFract="0.74659746"
                           y3="0.00957"
                           yFract="0.00132136"
                           z3="1.80591"
                           zFract="0.24934816"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40119"
                           xFract="0.74576073"
                           y3="1.8239"
                           yFract="0.2518321"
                           z3="0.03434"
                           zFract="0.00474144"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65794"
                           xFract="0.50506426"
                           y3="0.04862"
                           yFract="0.00671313"
                           z3="3.58893"
                           zFract="0.49553581"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69686"
                           xFract="0.51043807"
                           y3="1.73427"
                           yFract="0.23945658"
                           z3="5.36057"
                           zFract="0.74015219"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45471"
                           xFract="0.75315042"
                           y3="7.15973"
                           yFract="0.98856835"
                           z3="5.38766"
                           zFract="0.7438926"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.55097"
                           xFract="0.76644137"
                           y3="1.84169"
                           yFract="0.25428842"
                           z3="3.69157"
                           zFract="0.50970767"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64828"
                           xFract="0.50373047"
                           y3="3.55395"
                           yFract="0.490706"
                           z3="7.22366"
                           zFract="0.99739538"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59865"
                           xFract="0.49687788"
                           y3="5.37443"
                           yFract="0.74206589"
                           z3="1.68073"
                           zFract="0.23206413"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54345"
                           xFract="0.76540306"
                           y3="3.63677"
                           yFract="0.50214124"
                           z3="1.74314"
                           zFract="0.24068129"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42896"
                           xFract="0.74959503"
                           y3="5.42473"
                           yFract="0.74901098"
                           z3="7.19798"
                           zFract="0.99384966"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56712"
                           xFract="0.49252443"
                           y3="3.61084"
                           yFract="0.498561"
                           z3="3.52815"
                           zFract="0.48714371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66579"
                           xFract="0.50614813"
                           y3="5.58061"
                           yFract="0.77053386"
                           z3="5.44757"
                           zFract="0.75216458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35834"
                           xFract="0.73984429"
                           y3="3.67522"
                           yFract="0.50745017"
                           z3="5.49343"
                           zFract="0.75849662"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30636"
                           xFract="0.73266723"
                           y3="5.3627"
                           yFract="0.74044629"
                           z3="3.59546"
                           zFract="0.49643743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s4;s4s8s11s17;s2s17s18;s2s17s18s19;s8s18s19;s7s8s15s21;;s2s6s19s21s22;s12s15s22;s3s11;s2s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s28;s6s22s24s25s28s29s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.686">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03933"
                           xFract="0.00543043"
                           y3="0.0486"
                           yFract="0.00671037"
                           z3="0.0100"
                           zFract="0.00138073"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20111"
                           xFract="0.99428183"
                           y3="1.66888"
                           yFract="0.23042796"
                           z3="1.87036"
                           zFract="0.25824699"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91441"
                           xFract="0.26432912"
                           y3="7.19938"
                           yFract="0.99404296"
                           z3="1.74738"
                           zFract="0.24126672"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78145"
                           xFract="0.24597088"
                           y3="1.79726"
                           yFract="0.24815382"
                           z3="0.09092"
                           zFract="0.01255363"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01977"
                           xFract="0.00272971"
                           y3="7.20135"
                           yFract="0.99431497"
                           z3="3.70369"
                           zFract="0.51138112"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19942"
                           xFract="0.99404848"
                           y3="1.90218"
                           yFract="0.26264048"
                           z3="5.51379"
                           zFract="0.7613078"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77195"
                           xFract="0.24465918"
                           y3="0.09651"
                           yFract="0.01332546"
                           z3="5.51123"
                           zFract="0.76095433"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75296"
                           xFract="0.24203717"
                           y3="1.73151"
                           yFract="0.23907549"
                           z3="3.57976"
                           zFract="0.49426968"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08823"
                           xFract="0.01218222"
                           y3="3.59465"
                           yFract="0.49632559"
                           z3="0.09429"
                           zFract="0.01301894"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07538"
                           xFract="0.01040797"
                           y3="5.47465"
                           yFract="0.7559036"
                           z3="1.78241"
                           zFract="0.24610343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6530"
                           xFract="0.22823535"
                           y3="3.58431"
                           yFract="0.49489791"
                           z3="1.81603"
                           zFract="0.25074546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84406"
                           xFract="0.25461566"
                           y3="5.44088"
                           yFract="0.75124087"
                           z3="7.18215"
                           zFract="0.99166396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04202"
                           xFract="0.00580184"
                           y3="3.65797"
                           yFract="0.5050684"
                           z3="3.58678"
                           zFract="0.49523895"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0406"
                           xFract="0.00560578"
                           y3="5.39313"
                           yFract="0.74464786"
                           z3="5.46368"
                           zFract="0.75438894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79163"
                           xFract="0.24737647"
                           y3="3.59982"
                           yFract="0.49703943"
                           z3="5.41924"
                           zFract="0.74825296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7550"
                           xFract="0.24231884"
                           y3="5.46847"
                           yFract="0.75505031"
                           z3="3.67324"
                           zFract="0.50717678"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5788"
                           xFract="0.49413713"
                           y3="0.07731"
                           yFract="0.01067446"
                           z3="0.02636"
                           zFract="0.00363962"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56944"
                           xFract="0.49284476"
                           y3="1.89336"
                           yFract="0.26142268"
                           z3="1.79781"
                           zFract="0.24822976"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40114"
                           xFract="0.74575383"
                           y3="0.01053"
                           yFract="0.00145391"
                           z3="1.80257"
                           zFract="0.24888699"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39992"
                           xFract="0.74558538"
                           y3="1.81205"
                           yFract="0.25019593"
                           z3="0.03746"
                           zFract="0.00517223"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65727"
                           xFract="0.50497175"
                           y3="0.05426"
                           yFract="0.00749186"
                           z3="3.5854"
                           zFract="0.49504841"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69259"
                           xFract="0.5098485"
                           y3="1.72937"
                           yFract="0.23878002"
                           z3="5.36117"
                           zFract="0.74023503"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44937"
                           xFract="0.75241311"
                           y3="7.1568"
                           yFract="0.98816379"
                           z3="5.39526"
                           zFract="0.74494196"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.55223"
                           xFract="0.76661534"
                           y3="1.83594"
                           yFract="0.2534945"
                           z3="3.69159"
                           zFract="0.50971043"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64287"
                           xFract="0.50298349"
                           y3="3.55416"
                           yFract="0.490735"
                           z3="7.22078"
                           zFract="0.99699773"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59988"
                           xFract="0.49704771"
                           y3="5.36921"
                           yFract="0.74134514"
                           z3="1.67646"
                           zFract="0.23147455"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55031"
                           xFract="0.76635024"
                           y3="3.64004"
                           yFract="0.50259274"
                           z3="1.74419"
                           zFract="0.24082626"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42557"
                           xFract="0.74912696"
                           y3="5.42603"
                           yFract="0.74919048"
                           z3="7.20234"
                           zFract="0.99445166"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5595"
                           xFract="0.49147231"
                           y3="3.61267"
                           yFract="0.49881367"
                           z3="3.52234"
                           zFract="0.4863415"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66713"
                           xFract="0.50633315"
                           y3="5.57481"
                           yFract="0.76973304"
                           z3="5.4431"
                           zFract="0.75154739"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36128"
                           xFract="0.74025022"
                           y3="3.67394"
                           yFract="0.50727343"
                           z3="5.4900"
                           zFract="0.75802303"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31773"
                           xFract="0.73423713"
                           y3="5.35782"
                           yFract="0.73977249"
                           z3="3.59609"
                           zFract="0.49652442"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s4;s4s8s11s17;s2s17s18;s2s17s18s19;s8s18s19;s7s8s15s21;;s2s6s19s21s22;s12s15s22;s3s11;s2s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s28;s6s22s24s25s28s29s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.687">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0356"
                           xFract="0.00491541"
                           y3="0.05115"
                           yFract="0.00706246"
                           z3="0.00681"
                           zFract="0.00094028"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18639"
                           xFract="0.99224939"
                           y3="1.66851"
                           yFract="0.23037687"
                           z3="1.87032"
                           zFract="0.25824146"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92152"
                           xFract="0.26531082"
                           y3="7.19978"
                           yFract="0.99409819"
                           z3="1.75531"
                           zFract="0.24236164"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79526"
                           xFract="0.24787767"
                           y3="1.79164"
                           yFract="0.24737785"
                           z3="0.09824"
                           zFract="0.01356433"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02473"
                           xFract="0.00341456"
                           y3="7.1954"
                           yFract="0.99349343"
                           z3="3.70374"
                           zFract="0.51138802"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19012"
                           xFract="0.9927644"
                           y3="1.91115"
                           yFract="0.263879"
                           z3="5.51637"
                           zFract="0.76166403"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77457"
                           xFract="0.24502093"
                           y3="0.09266"
                           yFract="0.01279388"
                           z3="5.50377"
                           zFract="0.7599243"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7447"
                           xFract="0.24089668"
                           y3="1.73873"
                           yFract="0.24007238"
                           z3="3.57367"
                           zFract="0.49342881"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0911"
                           xFract="0.01257849"
                           y3="3.60363"
                           yFract="0.49756549"
                           z3="0.0964"
                           zFract="0.01331028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08468"
                           xFract="0.01169206"
                           y3="5.47684"
                           yFract="0.75620599"
                           z3="1.78848"
                           zFract="0.24694154"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.64155"
                           xFract="0.22665441"
                           y3="3.58562"
                           yFract="0.49507879"
                           z3="1.81351"
                           zFract="0.25039751"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84111"
                           xFract="0.25420834"
                           y3="5.43792"
                           yFract="0.75083217"
                           z3="7.1885"
                           zFract="0.99254072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04721"
                           xFract="0.00651845"
                           y3="3.66408"
                           yFract="0.50591203"
                           z3="3.58839"
                           zFract="0.49546125"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04366"
                           xFract="0.00602829"
                           y3="5.39224"
                           yFract="0.74452497"
                           z3="5.46751"
                           zFract="0.75491776"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79722"
                           xFract="0.2481483"
                           y3="3.60477"
                           yFract="0.49772289"
                           z3="5.42327"
                           zFract="0.74880939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76083"
                           xFract="0.24312381"
                           y3="5.47485"
                           yFract="0.75593122"
                           z3="3.66928"
                           zFract="0.50663001"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57649"
                           xFract="0.49381818"
                           y3="0.07878"
                           yFract="0.01087742"
                           z3="0.02015"
                           zFract="0.00278218"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57254"
                           xFract="0.49327279"
                           y3="1.89278"
                           yFract="0.26134259"
                           z3="1.79486"
                           zFract="0.24782244"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39475"
                           xFract="0.74487154"
                           y3="0.01112"
                           yFract="0.00153538"
                           z3="1.79924"
                           zFract="0.24842721"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39894"
                           xFract="0.74545007"
                           y3="1.79954"
                           yFract="0.24846863"
                           z3="0.04039"
                           zFract="0.00557679"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65631"
                           xFract="0.5048392"
                           y3="0.05971"
                           yFract="0.00824436"
                           z3="3.58153"
                           zFract="0.49451407"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68767"
                           xFract="0.50916918"
                           y3="1.72503"
                           yFract="0.23818078"
                           z3="5.36212"
                           zFract="0.7403662"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4443"
                           xFract="0.75171308"
                           y3="7.15454"
                           yFract="0.98785175"
                           z3="5.40352"
                           zFract="0.74608244"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.55276"
                           xFract="0.76668852"
                           y3="1.83008"
                           yFract="0.25268539"
                           z3="3.69115"
                           zFract="0.50964967"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63663"
                           xFract="0.50212191"
                           y3="3.55475"
                           yFract="0.49081646"
                           z3="7.21764"
                           zFract="0.99656418"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6013"
                           xFract="0.49724378"
                           y3="5.3638"
                           yFract="0.74059817"
                           z3="1.67285"
                           zFract="0.23097611"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55671"
                           xFract="0.76723391"
                           y3="3.6433"
                           yFract="0.50304286"
                           z3="1.74586"
                           zFract="0.24105685"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42243"
                           xFract="0.74869341"
                           y3="5.42771"
                           yFract="0.74942244"
                           z3="7.2074"
                           zFract="0.99515031"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55167"
                           xFract="0.4903912"
                           y3="3.6146"
                           yFract="0.49908015"
                           z3="3.51698"
                           zFract="0.48560143"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6675"
                           xFract="0.50638424"
                           y3="5.56781"
                           yFract="0.76876652"
                           z3="5.4383"
                           zFract="0.75088464"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36476"
                           xFract="0.74073072"
                           y3="3.67229"
                           yFract="0.50704561"
                           z3="5.48583"
                           zFract="0.75744727"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33032"
                           xFract="0.73597547"
                           y3="5.35306"
                           yFract="0.73911526"
                           z3="3.59647"
                           zFract="0.49657688"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s4;s4s8s11s17;s2s17s18;s2s17s18s19;s8s18s19;s7s8s15s21;;s2s6s19s21s22;s12s15s22;s3s11;s2s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s16s23s25s28;s6s22s24s25s28s29s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.688">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03113"
                           xFract="0.00429823"
                           y3="0.05323"
                           yFract="0.00734965"
                           z3="0.00339"
                           zFract="0.00046807"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17143"
                           xFract="0.99018381"
                           y3="1.66864"
                           yFract="0.23039482"
                           z3="1.86998"
                           zFract="0.25819452"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92815"
                           xFract="0.26622625"
                           y3="7.20022"
                           yFract="0.99415894"
                           z3="1.76435"
                           zFract="0.24360982"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80965"
                           xFract="0.24986455"
                           y3="1.78625"
                           yFract="0.24663363"
                           z3="0.10507"
                           zFract="0.01450737"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02941"
                           xFract="0.00406074"
                           y3="7.1892"
                           yFract="0.99263737"
                           z3="3.70343"
                           zFract="0.51134522"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18074"
                           xFract="0.99146927"
                           y3="1.92009"
                           yFract="0.26511338"
                           z3="5.51879"
                           zFract="0.76199817"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77751"
                           xFract="0.24542687"
                           y3="0.08838"
                           yFract="0.01220293"
                           z3="5.49546"
                           zFract="0.75877691"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73646"
                           xFract="0.23975896"
                           y3="1.74663"
                           yFract="0.24116316"
                           z3="3.5678"
                           zFract="0.49261832"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0931"
                           xFract="0.01285463"
                           y3="3.61312"
                           yFract="0.49887581"
                           z3="0.09734"
                           zFract="0.01344007"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09362"
                           xFract="0.01292643"
                           y3="5.47959"
                           yFract="0.75658569"
                           z3="1.79488"
                           zFract="0.24782521"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63138"
                           xFract="0.2252502"
                           y3="3.58718"
                           yFract="0.49529418"
                           z3="1.81128"
                           zFract="0.25008961"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83802"
                           xFract="0.25378169"
                           y3="5.43466"
                           yFract="0.75038205"
                           z3="7.19513"
                           zFract="0.99345615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05192"
                           xFract="0.00716877"
                           y3="3.67026"
                           yFract="0.50676532"
                           z3="3.59072"
                           zFract="0.49578296"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04637"
                           xFract="0.00640246"
                           y3="5.39135"
                           yFract="0.74440209"
                           z3="5.47152"
                           zFract="0.75547144"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80368"
                           xFract="0.24904025"
                           y3="3.60968"
                           yFract="0.49840083"
                           z3="5.42743"
                           zFract="0.74938378"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76792"
                           xFract="0.24410275"
                           y3="5.48143"
                           yFract="0.75683974"
                           z3="3.66496"
                           zFract="0.50603353"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57483"
                           xFract="0.49358898"
                           y3="0.07988"
                           yFract="0.0110293"
                           z3="0.01335"
                           zFract="0.00184328"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57638"
                           xFract="0.49380299"
                           y3="1.89189"
                           yFract="0.26121971"
                           z3="1.79225"
                           zFract="0.24746207"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3881"
                           xFract="0.74395335"
                           y3="0.01123"
                           yFract="0.00155056"
                           z3="1.79596"
                           zFract="0.24797432"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39824"
                           xFract="0.74535342"
                           y3="1.7865"
                           yFract="0.24666815"
                           z3="0.0431"
                           zFract="0.00595096"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65509"
                           xFract="0.50467075"
                           y3="0.06489"
                           yFract="0.00895958"
                           z3="3.57735"
                           zFract="0.49393692"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68213"
                           xFract="0.50840425"
                           y3="1.72134"
                           yFract="0.23767129"
                           z3="5.3634"
                           zFract="0.74054294"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43957"
                           xFract="0.75105999"
                           y3="7.15298"
                           yFract="0.98763635"
                           z3="5.41238"
                           zFract="0.74730577"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.5525"
                           xFract="0.76665262"
                           y3="1.82413"
                           yFract="0.25186385"
                           z3="3.69027"
                           zFract="0.50952817"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62962"
                           xFract="0.50115402"
                           y3="3.55571"
                           yFract="0.49094901"
                           z3="7.21425"
                           zFract="0.99609611"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60292"
                           xFract="0.49746746"
                           y3="5.35821"
                           yFract="0.73982634"
                           z3="1.66995"
                           zFract="0.23057569"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56257"
                           xFract="0.76804302"
                           y3="3.64651"
                           yFract="0.50348608"
                           z3="1.74813"
                           zFract="0.24137027"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41955"
                           xFract="0.74829576"
                           y3="5.42973"
                           yFract="0.74970135"
                           z3="7.21315"
                           zFract="0.99594423"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54364"
                           xFract="0.48928247"
                           y3="3.61664"
                           yFract="0.49936182"
                           z3="3.5121"
                           zFract="0.48492763"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66686"
                           xFract="0.50629587"
                           y3="5.55958"
                           yFract="0.76763018"
                           z3="5.43315"
                           zFract="0.75017356"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36874"
                           xFract="0.74128025"
                           y3="3.67024"
                           yFract="0.50676256"
                           z3="5.48095"
                           zFract="0.75677347"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34408"
                           xFract="0.73787536"
                           y3="5.34848"
                           yFract="0.73848288"
                           z3="3.59659"
                           zFract="0.49659345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;;;;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s4;s4s8s11s17;s2s17s18;s2s17s18s19;s7s8s18s19;s7s8s15s21;;s2s6s19s21s22;s12s15s22;s3s11;s2s18s20s24s26;s23s25;s8s11s15s16s18s22s26s27;s12s16s23s25s28;s6s22s24s25s28s29s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.689">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02599"
                           xFract="0.00358853"
                           y3="0.05483"
                           yFract="0.00757057"
                           z3="7.24227"
                           zFract="0.99996493"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15632"
                           xFract="0.98809752"
                           y3="1.66929"
                           yFract="0.23048457"
                           z3="1.86929"
                           zFract="0.25809925"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.93426"
                           xFract="0.26706988"
                           y3="7.2007"
                           yFract="0.99422522"
                           z3="1.77445"
                           zFract="0.24500437"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82443"
                           xFract="0.25190528"
                           y3="1.78113"
                           yFract="0.2459267"
                           z3="0.11134"
                           zFract="0.01537309"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03375"
                           xFract="0.00465998"
                           y3="7.18281"
                           yFract="0.99175508"
                           z3="3.70278"
                           zFract="0.51125547"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17138"
                           xFract="0.99017691"
                           y3="1.92895"
                           yFract="0.26633671"
                           z3="5.52105"
                           zFract="0.76231021"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78072"
                           xFract="0.24587009"
                           y3="0.08369"
                           yFract="0.01155536"
                           z3="5.48632"
                           zFract="0.75751492"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72825"
                           xFract="0.23862537"
                           y3="1.7552"
                           yFract="0.24234645"
                           z3="3.56221"
                           zFract="0.49184649"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09415"
                           xFract="0.01299961"
                           y3="3.62303"
                           yFract="0.50024411"
                           z3="0.09699"
                           zFract="0.01339174"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10208"
                           xFract="0.01409453"
                           y3="5.48298"
                           yFract="0.75705376"
                           z3="1.80159"
                           zFract="0.24875168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.62266"
                           xFract="0.2240462"
                           y3="3.58894"
                           yFract="0.49553719"
                           z3="1.8094"
                           zFract="0.24983003"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83482"
                           xFract="0.25333986"
                           y3="5.43119"
                           yFract="0.74990293"
                           z3="7.20199"
                           zFract="0.99440333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05611"
                           xFract="0.0077473"
                           y3="3.67648"
                           yFract="0.50762414"
                           z3="3.59383"
                           zFract="0.49621237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0487"
                           xFract="0.00672418"
                           y3="5.39049"
                           yFract="0.74428335"
                           z3="5.4757"
                           zFract="0.75604858"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81101"
                           xFract="0.25005233"
                           y3="3.61451"
                           yFract="0.49906773"
                           z3="5.43169"
                           zFract="0.74997197"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77631"
                           xFract="0.24526118"
                           y3="5.48814"
                           yFract="0.75776622"
                           z3="3.6603"
                           zFract="0.50539011"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57384"
                           xFract="0.49345228"
                           y3="0.08051"
                           yFract="0.01111629"
                           z3="0.00595"
                           zFract="0.00082154"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5810"
                           xFract="0.49444089"
                           y3="1.89073"
                           yFract="0.26105954"
                           z3="1.79004"
                           zFract="0.24715693"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38119"
                           xFract="0.74299926"
                           y3="0.01078"
                           yFract="0.00148843"
                           z3="1.79279"
                           zFract="0.24753663"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3978"
                           xFract="0.74529266"
                           y3="1.77307"
                           yFract="0.24481382"
                           z3="0.04551"
                           zFract="0.00628372"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65365"
                           xFract="0.50447192"
                           y3="0.06977"
                           yFract="0.00963338"
                           z3="3.57292"
                           zFract="0.49332526"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67596"
                           xFract="0.50755234"
                           y3="1.71837"
                           yFract="0.23726121"
                           z3="5.36499"
                           zFract="0.74076247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43522"
                           xFract="0.75045937"
                           y3="7.15213"
                           yFract="0.98751899"
                           z3="5.42177"
                           zFract="0.74860228"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.5514"
                           xFract="0.76650074"
                           y3="1.8181"
                           yFract="0.25103127"
                           z3="3.68896"
                           zFract="0.50934729"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62195"
                           xFract="0.50009499"
                           y3="3.55701"
                           yFract="0.49112851"
                           z3="7.21059"
                           zFract="0.99559076"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60473"
                           xFract="0.49771737"
                           y3="5.35247"
                           yFract="0.7390338"
                           z3="1.66783"
                           zFract="0.23028298"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56786"
                           xFract="0.76877343"
                           y3="3.64965"
                           yFract="0.50391963"
                           z3="1.75101"
                           zFract="0.24176793"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41696"
                           xFract="0.74793815"
                           y3="5.43206"
                           yFract="0.75002306"
                           z3="7.21956"
                           zFract="0.99682928"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53548"
                           xFract="0.48815579"
                           y3="3.61878"
                           yFract="0.4996573"
                           z3="3.50775"
                           zFract="0.48432701"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6652"
                           xFract="0.50606667"
                           y3="5.5501"
                           yFract="0.76632124"
                           z3="5.42766"
                           zFract="0.74941554"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37317"
                           xFract="0.74189192"
                           y3="3.66781"
                           yFract="0.50642704"
                           z3="5.4754"
                           zFract="0.75600716"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35896"
                           xFract="0.73992989"
                           y3="5.34414"
                           yFract="0.73788364"
                           z3="3.59644"
                           zFract="0.49657274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s4;s4s8s11s17;s2s17s18;s2s17s18s19;s7s8s18s19;s7s8s15s21;;s2s6s19s21s22;s12s15s22;s3s11;s2s18s20s24s26;s23s25;s8s11s15s16s18s22s26s27;s12s15s16s23s25s28;s6s22s24s25s28s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.690">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02029"
                           xFract="0.00280151"
                           y3="0.05593"
                           yFract="0.00772245"
                           z3="7.23844"
                           zFract="0.99943611"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1412"
                           xFract="0.98600985"
                           y3="1.67045"
                           yFract="0.23064473"
                           z3="1.86823"
                           zFract="0.25795289"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9398"
                           xFract="0.2678348"
                           y3="7.20124"
                           yFract="0.99429978"
                           z3="1.78552"
                           zFract="0.24653284"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83938"
                           xFract="0.25396947"
                           y3="1.77631"
                           yFract="0.24526118"
                           z3="0.11696"
                           zFract="0.01614907"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03764"
                           xFract="0.00519708"
                           y3="7.17632"
                           yFract="0.99085899"
                           z3="3.70181"
                           zFract="0.51112154"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16218"
                           xFract="0.98890663"
                           y3="1.93766"
                           yFract="0.26753933"
                           z3="5.52316"
                           zFract="0.76260155"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78415"
                           xFract="0.24634368"
                           y3="0.07862"
                           yFract="0.01085533"
                           z3="5.47641"
                           zFract="0.75614661"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72008"
                           xFract="0.23749731"
                           y3="1.76444"
                           yFract="0.24362225"
                           z3="3.55692"
                           zFract="0.49111608"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09419"
                           xFract="0.01300513"
                           y3="3.63327"
                           yFract="0.50165799"
                           z3="0.09528"
                           zFract="0.01315563"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10997"
                           xFract="0.01518393"
                           y3="5.48707"
                           yFract="0.75761848"
                           z3="1.80856"
                           zFract="0.24971405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61553"
                           xFract="0.22306174"
                           y3="3.59085"
                           yFract="0.49580091"
                           z3="1.80788"
                           zFract="0.24962016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83157"
                           xFract="0.25289112"
                           y3="5.42759"
                           yFract="0.74940587"
                           z3="7.20906"
                           zFract="0.99537951"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05976"
                           xFract="0.00825127"
                           y3="3.6827"
                           yFract="0.50848295"
                           z3="3.59778"
                           zFract="0.49675776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05063"
                           xFract="0.00699066"
                           y3="5.38967"
                           yFract="0.74417013"
                           z3="5.48002"
                           zFract="0.75664506"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81916"
                           xFract="0.25117763"
                           y3="3.61923"
                           yFract="0.49971943"
                           z3="5.43602"
                           zFract="0.75056983"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78602"
                           xFract="0.24660188"
                           y3="5.49494"
                           yFract="0.75870511"
                           z3="3.65535"
                           zFract="0.50470665"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5735"
                           xFract="0.49340534"
                           y3="0.08052"
                           yFract="0.01111767"
                           z3="7.24052"
                           zFract="0.9997233"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58643"
                           xFract="0.49519063"
                           y3="1.88935"
                           yFract="0.260869"
                           z3="1.78829"
                           zFract="0.2469153"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37405"
                           xFract="0.74201342"
                           y3="0.00969"
                           yFract="0.00133793"
                           z3="1.78976"
                           zFract="0.24711827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39759"
                           xFract="0.74526367"
                           y3="1.75941"
                           yFract="0.24292774"
                           z3="0.04758"
                           zFract="0.00656953"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65204"
                           xFract="0.50424962"
                           y3="0.07429"
                           yFract="0.01025747"
                           z3="3.5683"
                           zFract="0.49268736"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66918"
                           xFract="0.5066162"
                           y3="1.71622"
                           yFract="0.23696435"
                           z3="5.36685"
                           zFract="0.74101929"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43127"
                           xFract="0.74991398"
                           y3="7.15198"
                           yFract="0.98749828"
                           z3="5.43159"
                           zFract="0.74995816"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54943"
                           xFract="0.76622873"
                           y3="1.81204"
                           yFract="0.25019455"
                           z3="3.68727"
                           zFract="0.50911395"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61373"
                           xFract="0.49896003"
                           y3="3.55863"
                           yFract="0.49135219"
                           z3="7.20667"
                           zFract="0.99504952"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60675"
                           xFract="0.49799628"
                           y3="5.3466"
                           yFract="0.7382233"
                           z3="1.66654"
                           zFract="0.23010486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5725"
                           xFract="0.76941409"
                           y3="3.65269"
                           yFract="0.50433937"
                           z3="1.75447"
                           zFract="0.24224566"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41468"
                           xFract="0.74762334"
                           y3="5.43465"
                           yFract="0.75038067"
                           z3="7.22657"
                           zFract="0.99779718"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52725"
                           xFract="0.48701944"
                           y3="3.62101"
                           yFract="0.49996521"
                           z3="3.50394"
                           zFract="0.48380095"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66253"
                           xFract="0.50569801"
                           y3="5.53938"
                           yFract="0.7648411"
                           z3="5.42182"
                           zFract="0.74860919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37798"
                           xFract="0.74255605"
                           y3="3.66501"
                           yFract="0.50604044"
                           z3="5.46925"
                           zFract="0.75515801"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37488"
                           xFract="0.74212802"
                           y3="5.34012"
                           yFract="0.73732859"
                           z3="3.59605"
                           zFract="0.49651889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s7;s4s8s11;s2s18;s2s18s19;s7s8s18s19;s7s8s15s17s21;;s2s6s19s21s22;s12s15s22;s3s11;s2s18s20s24s26;s23s25;s8s11s15s16s18s22s26;s12s15s16s23s25s28;s6s22s24s25s28s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.691">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01415"
                           xFract="0.00195374"
                           y3="0.05653"
                           yFract="0.00780529"
                           z3="7.23442"
                           zFract="0.99888105"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12622"
                           xFract="0.98394151"
                           y3="1.67213"
                           yFract="0.23087669"
                           z3="1.86675"
                           zFract="0.25774854"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94471"
                           xFract="0.26851275"
                           y3="7.20188"
                           yFract="0.99438814"
                           z3="1.79746"
                           zFract="0.24818144"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85429"
                           xFract="0.25602815"
                           y3="1.77183"
                           yFract="0.24464261"
                           z3="0.12184"
                           zFract="0.01682286"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04101"
                           xFract="0.00566239"
                           y3="7.16979"
                           yFract="0.98995737"
                           z3="3.70052"
                           zFract="0.51094342"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15328"
                           xFract="0.98767778"
                           y3="1.94615"
                           yFract="0.26871157"
                           z3="5.52512"
                           zFract="0.76287217"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78775"
                           xFract="0.24684074"
                           y3="0.0732"
                           yFract="0.01010697"
                           z3="5.4658"
                           zFract="0.75468166"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71199"
                           xFract="0.2363803"
                           y3="1.7743"
                           yFract="0.24498365"
                           z3="3.5520"
                           zFract="0.49043676"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09313"
                           xFract="0.01285878"
                           y3="3.64373"
                           yFract="0.50310223"
                           z3="0.09212"
                           zFract="0.01271932"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11719"
                           xFract="0.01618082"
                           y3="5.4919"
                           yFract="0.75828537"
                           z3="1.81574"
                           zFract="0.25070542"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61012"
                           xFract="0.22231476"
                           y3="3.59284"
                           yFract="0.49607568"
                           z3="1.80675"
                           zFract="0.24946414"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82829"
                           xFract="0.25243824"
                           y3="5.42398"
                           yFract="0.74890743"
                           z3="7.21631"
                           zFract="0.99638054"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06284"
                           xFract="0.00867653"
                           y3="3.68886"
                           yFract="0.50933349"
                           z3="3.60262"
                           zFract="0.49742604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05215"
                           xFract="0.00720053"
                           y3="5.38893"
                           yFract="0.74406795"
                           z3="5.48447"
                           zFract="0.75725949"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82807"
                           xFract="0.25240786"
                           y3="3.62378"
                           yFract="0.50034767"
                           z3="5.44037"
                           zFract="0.75117045"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79708"
                           xFract="0.24812897"
                           y3="5.50174"
                           yFract="0.75964401"
                           z3="3.65015"
                           zFract="0.50398866"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57378"
                           xFract="0.493444"
                           y3="0.07978"
                           yFract="0.0110155"
                           z3="7.23208"
                           zFract="0.99855796"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59271"
                           xFract="0.49605773"
                           y3="1.88778"
                           yFract="0.26065223"
                           z3="1.78707"
                           zFract="0.24674685"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36668"
                           xFract="0.74099582"
                           y3="0.00786"
                           yFract="0.00108526"
                           z3="1.78694"
                           zFract="0.2467289"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39757"
                           xFract="0.74526091"
                           y3="1.74569"
                           yFract="0.24103337"
                           z3="0.04926"
                           zFract="0.0068015"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6503"
                           xFract="0.50400938"
                           y3="0.07839"
                           yFract="0.01082357"
                           z3="3.56358"
                           zFract="0.49203565"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66181"
                           xFract="0.5055986"
                           y3="1.71496"
                           yFract="0.23679038"
                           z3="5.36896"
                           zFract="0.74131063"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42774"
                           xFract="0.74942658"
                           y3="7.15252"
                           yFract="0.98757284"
                           z3="5.44176"
                           zFract="0.75136237"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54652"
                           xFract="0.76582694"
                           y3="1.80596"
                           yFract="0.24935506"
                           z3="3.68521"
                           zFract="0.50882952"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60508"
                           xFract="0.4977657"
                           y3="3.56057"
                           yFract="0.49162005"
                           z3="7.2025"
                           zFract="0.99447375"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60895"
                           xFract="0.49830004"
                           y3="5.34065"
                           yFract="0.73740177"
                           z3="1.66614"
                           zFract="0.23004963"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57643"
                           xFract="0.76995672"
                           y3="3.65559"
                           yFract="0.50473978"
                           z3="1.75848"
                           zFract="0.24279933"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41273"
                           xFract="0.7473541"
                           y3="5.43746"
                           yFract="0.75076865"
                           z3="7.23414"
                           zFract="0.99884239"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.51902"
                           xFract="0.4858831"
                           y3="3.62331"
                           yFract="0.50028277"
                           z3="3.50072"
                           zFract="0.48335635"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6589"
                           xFract="0.50519681"
                           y3="5.52741"
                           yFract="0.76318836"
                           z3="5.41565"
                           zFract="0.74775727"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38311"
                           xFract="0.74326436"
                           y3="3.66185"
                           yFract="0.50560412"
                           z3="5.46254"
                           zFract="0.75423154"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39175"
                           xFract="0.74445732"
                           y3="5.3365"
                           yFract="0.73682876"
                           z3="3.59543"
                           zFract="0.49643329"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s7;s4s8s11;s2s18;s2s18s19;s7s8s18s19;s7s8s15s17s21;;s2s6s19s21s22;s12s15s22;s3s11;s2s18s20s24s26;s23s25;s8s11s15s16s18s22s26;s12s15s16s23s25s28;s6s22s24s25s28s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.692">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00769"
                           xFract="0.00106178"
                           y3="0.0566"
                           yFract="0.00781496"
                           z3="7.23025"
                           zFract="0.99830529"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11155"
                           xFract="0.98191597"
                           y3="1.67434"
                           yFract="0.23118184"
                           z3="1.86482"
                           zFract="0.25748206"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94895"
                           xFract="0.26909818"
                           y3="7.20265"
                           yFract="0.99449446"
                           z3="1.81012"
                           zFract="0.24992944"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86891"
                           xFract="0.25804678"
                           y3="1.76771"
                           yFract="0.24407375"
                           z3="0.12593"
                           zFract="0.01738758"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04378"
                           xFract="0.00604485"
                           y3="7.16332"
                           yFract="0.98906403"
                           z3="3.69895"
                           zFract="0.51072665"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1448"
                           xFract="0.98650691"
                           y3="1.95434"
                           yFract="0.26984239"
                           z3="5.52691"
                           zFract="0.76311932"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79148"
                           xFract="0.24735576"
                           y3="0.06748"
                           yFract="0.00931719"
                           z3="5.45456"
                           zFract="0.75312971"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70398"
                           xFract="0.23527433"
                           y3="1.78473"
                           yFract="0.24642376"
                           z3="3.54749"
                           zFract="0.48981405"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09093"
                           xFract="0.01255502"
                           y3="3.65432"
                           yFract="0.50456443"
                           z3="0.08752"
                           zFract="0.01208419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12362"
                           xFract="0.01706864"
                           y3="5.4975"
                           yFract="0.75905858"
                           z3="1.82305"
                           zFract="0.25171473"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.60651"
                           xFract="0.22181632"
                           y3="3.59485"
                           yFract="0.49635321"
                           z3="1.80601"
                           zFract="0.24936196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82503"
                           xFract="0.25198812"
                           y3="5.42045"
                           yFract="0.74842003"
                           z3="7.22369"
                           zFract="0.99739953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06534"
                           xFract="0.00902172"
                           y3="3.69493"
                           yFract="0.51017159"
                           z3="3.60836"
                           zFract="0.49821858"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05326"
                           xFract="0.00735379"
                           y3="5.38831"
                           yFract="0.74398235"
                           z3="5.4890"
                           zFract="0.75788496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83767"
                           xFract="0.25373337"
                           y3="3.62812"
                           yFract="0.50094691"
                           z3="5.4447"
                           zFract="0.75176831"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80945"
                           xFract="0.24983694"
                           y3="5.50845"
                           yFract="0.76057049"
                           z3="3.64476"
                           zFract="0.50324445"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57464"
                           xFract="0.49356274"
                           y3="0.07814"
                           yFract="0.01078906"
                           z3="7.2232"
                           zFract="0.99733187"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59984"
                           xFract="0.49704219"
                           y3="1.88608"
                           yFract="0.2604175"
                           z3="1.78642"
                           zFract="0.2466571"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35914"
                           xFract="0.73995475"
                           y3="0.00523"
                           yFract="0.00072212"
                           z3="1.78439"
                           zFract="0.24637682"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3977"
                           xFract="0.74527886"
                           y3="1.73211"
                           yFract="0.23915834"
                           z3="0.05047"
                           zFract="0.00696857"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6485"
                           xFract="0.50376084"
                           y3="0.08204"
                           yFract="0.01132754"
                           z3="3.55886"
                           zFract="0.49138394"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65389"
                           xFract="0.50450506"
                           y3="1.71467"
                           yFract="0.23675034"
                           z3="5.37126"
                           zFract="0.74162819"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42463"
                           xFract="0.74899717"
                           y3="7.15373"
                           yFract="0.98773991"
                           z3="5.45214"
                           zFract="0.75279557"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54266"
                           xFract="0.76529398"
                           y3="1.7999"
                           yFract="0.24851833"
                           z3="3.68284"
                           zFract="0.50850228"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59616"
                           xFract="0.49653408"
                           y3="3.56279"
                           yFract="0.49192657"
                           z3="7.19812"
                           zFract="0.99386899"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61134"
                           xFract="0.49863004"
                           y3="5.33466"
                           yFract="0.73657471"
                           z3="1.66667"
                           zFract="0.23012281"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57961"
                           xFract="0.77039579"
                           y3="3.65833"
                           yFract="0.50511811"
                           z3="1.76302"
                           zFract="0.24342619"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41112"
                           xFract="0.7471318"
                           y3="5.44043"
                           yFract="0.75117873"
                           z3="7.24216"
                           zFract="0.99994974"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.51088"
                           xFract="0.48475918"
                           y3="3.62566"
                           yFract="0.50060725"
                           z3="3.49813"
                           zFract="0.48299874"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65437"
                           xFract="0.50457133"
                           y3="5.51426"
                           yFract="0.76137269"
                           z3="5.40915"
                           zFract="0.7468598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38846"
                           xFract="0.74400306"
                           y3="3.65838"
                           yFract="0.50512501"
                           z3="5.45536"
                           zFract="0.75324017"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40943"
                           xFract="0.74689846"
                           y3="5.33337"
                           yFract="0.73639659"
                           z3="3.59459"
                           zFract="0.49631731"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s7;s4s8s11;s2s18;s2s18s19;s7s8s18s19;s7s8s15s17s21;;s2s6s19s21s22;s12s15s22;s3s11s16;s2s18s20s24s26;s23s25;s8s11s15s16s18s22s26;s12s15s16s23s25s28;s6s22s24s25s28s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.693">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00106"
                           xFract="0.00014636"
                           y3="0.05614"
                           yFract="0.00775144"
                           z3="7.22595"
                           zFract="0.99771157"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.09734"
                           xFract="0.97995395"
                           y3="1.67706"
                           yFract="0.2315574"
                           z3="1.86243"
                           zFract="0.25715206"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95247"
                           xFract="0.26958419"
                           y3="7.20357"
                           yFract="0.99462149"
                           z3="1.82333"
                           zFract="0.25175339"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88303"
                           xFract="0.25999638"
                           y3="1.76397"
                           yFract="0.24355736"
                           z3="0.12915"
                           zFract="0.01783218"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04588"
                           xFract="0.00633481"
                           y3="7.15702"
                           yFract="0.98819417"
                           z3="3.69712"
                           zFract="0.51047397"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1369"
                           xFract="0.98541613"
                           y3="1.96213"
                           yFract="0.27091798"
                           z3="5.52851"
                           zFract="0.76334024"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79527"
                           xFract="0.24787905"
                           y3="0.06148"
                           yFract="0.00848875"
                           z3="5.44279"
                           zFract="0.75150459"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69609"
                           xFract="0.23418493"
                           y3="1.79568"
                           yFract="0.24793566"
                           z3="3.54342"
                           zFract="0.48925209"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08756"
                           xFract="0.01208971"
                           y3="3.66491"
                           yFract="0.50602663"
                           z3="0.08148"
                           zFract="0.01125022"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12919"
                           xFract="0.0178377"
                           y3="5.50385"
                           yFract="0.75993535"
                           z3="1.83043"
                           zFract="0.25273372"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.60476"
                           xFract="0.22157469"
                           y3="3.59683"
                           yFract="0.49662659"
                           z3="1.80564"
                           zFract="0.24931088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82184"
                           xFract="0.25154766"
                           y3="5.41714"
                           yFract="0.747963"
                           z3="7.23117"
                           zFract="0.99843231"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06728"
                           xFract="0.00928958"
                           y3="3.70085"
                           yFract="0.51098899"
                           z3="3.61503"
                           zFract="0.49913953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05396"
                           xFract="0.00745044"
                           y3="5.38784"
                           yFract="0.74391745"
                           z3="5.49358"
                           zFract="0.75851733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84784"
                           xFract="0.25513757"
                           y3="3.63221"
                           yFract="0.50151163"
                           z3="5.44894"
                           zFract="0.75235374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82308"
                           xFract="0.25171888"
                           y3="5.51496"
                           yFract="0.76146934"
                           z3="3.63924"
                           zFract="0.50248228"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57603"
                           xFract="0.49375466"
                           y3="0.07549"
                           yFract="0.01042316"
                           z3="7.21397"
                           zFract="0.99605745"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60784"
                           xFract="0.49814678"
                           y3="1.8843"
                           yFract="0.26017173"
                           z3="1.7864"
                           zFract="0.24665434"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35146"
                           xFract="0.73889434"
                           y3="0.00173"
                           yFract="0.00023887"
                           z3="1.78216"
                           zFract="0.24606891"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39794"
                           xFract="0.74531199"
                           y3="1.71887"
                           yFract="0.23733025"
                           z3="0.05116"
                           zFract="0.00706384"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6467"
                           xFract="0.50351231"
                           y3="0.08518"
                           yFract="0.01176109"
                           z3="3.55426"
                           zFract="0.49074881"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64547"
                           xFract="0.50334248"
                           y3="1.7154"
                           yFract="0.23685113"
                           z3="5.37372"
                           zFract="0.74196786"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42195"
                           xFract="0.74862714"
                           y3="7.15558"
                           yFract="0.98799535"
                           z3="5.4626"
                           zFract="0.75423982"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53782"
                           xFract="0.7646257"
                           y3="1.79388"
                           yFract="0.24768713"
                           z3="3.68018"
                           zFract="0.50813501"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58712"
                           xFract="0.4952859"
                           y3="3.56528"
                           yFract="0.49227037"
                           z3="7.19357"
                           zFract="0.99324075"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61389"
                           xFract="0.49898212"
                           y3="5.32868"
                           yFract="0.73574903"
                           z3="1.66817"
                           zFract="0.23032992"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5820"
                           xFract="0.77072579"
                           y3="3.66085"
                           yFract="0.50546605"
                           z3="1.76804"
                           zFract="0.24411932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40986"
                           xFract="0.74695783"
                           y3="5.44348"
                           yFract="0.75159986"
                           z3="0.00805"
                           zFract="0.00111149"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50294"
                           xFract="0.48366288"
                           y3="3.62803"
                           yFract="0.50093448"
                           z3="3.4962"
                           zFract="0.48273226"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64902"
                           xFract="0.50383264"
                           y3="5.50001"
                           yFract="0.75940515"
                           z3="5.40235"
                           zFract="0.7459209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39392"
                           xFract="0.74475694"
                           y3="3.65463"
                           yFract="0.50460723"
                           z3="5.44778"
                           zFract="0.75219357"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42779"
                           xFract="0.74943348"
                           y3="5.3308"
                           yFract="0.73604174"
                           z3="3.59357"
                           zFract="0.49617647"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s7;s4s8s11;s2s18;s2s18s19;s7s8s18s19;s7s8s15s17s21;;s2s6s19s21s22;s12s15s22;s3s11s16;s2s18s20s24s26;s26s27;s8s11s15s16s18s22s26;s12s15s16s23s25s29;s6s22s24s25s30;s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.694">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23694"
                           xFract="0.999229"
                           y3="0.05516"
                           yFract="0.00761613"
                           z3="7.22157"
                           zFract="0.99710681"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08379"
                           xFract="0.97808306"
                           y3="1.68028"
                           yFract="0.23200199"
                           z3="1.85955"
                           zFract="0.25675441"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95524"
                           xFract="0.26996666"
                           y3="7.20471"
                           yFract="0.99477889"
                           z3="1.83688"
                           zFract="0.25362429"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89641"
                           xFract="0.2618438"
                           y3="1.76061"
                           yFract="0.24309343"
                           z3="0.13146"
                           zFract="0.01815113"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04726"
                           xFract="0.00652535"
                           y3="7.15099"
                           yFract="0.98736159"
                           z3="3.69506"
                           zFract="0.51018954"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12972"
                           xFract="0.98442477"
                           y3="1.96942"
                           yFract="0.27192454"
                           z3="5.52992"
                           zFract="0.76353492"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79909"
                           xFract="0.24840649"
                           y3="0.05526"
                           yFract="0.00762994"
                           z3="5.43059"
                           zFract="0.74982009"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68836"
                           xFract="0.23311763"
                           y3="1.80706"
                           yFract="0.24950694"
                           z3="3.53986"
                           zFract="0.48876055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0830"
                           xFract="0.01146009"
                           y3="3.6754"
                           yFract="0.50747502"
                           z3="0.07406"
                           zFract="0.01022572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1338"
                           xFract="0.01847422"
                           y3="5.51094"
                           yFract="0.76091429"
                           z3="1.83778"
                           zFract="0.25374856"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.60488"
                           xFract="0.22159126"
                           y3="3.59872"
                           yFract="0.49688755"
                           z3="1.8056"
                           zFract="0.24930535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81877"
                           xFract="0.25112378"
                           y3="5.41416"
                           yFract="0.74755154"
                           z3="7.23872"
                           zFract="0.99947477"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06868"
                           xFract="0.00948288"
                           y3="3.70657"
                           yFract="0.51177877"
                           z3="3.6226"
                           zFract="0.50018474"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05424"
                           xFract="0.0074891"
                           y3="5.38756"
                           yFract="0.74387879"
                           z3="5.49813"
                           zFract="0.75914557"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85846"
                           xFract="0.25660391"
                           y3="3.63599"
                           yFract="0.50203355"
                           z3="5.45302"
                           zFract="0.75291708"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83789"
                           xFract="0.25376374"
                           y3="5.52118"
                           yFract="0.76232816"
                           z3="3.63364"
                           zFract="0.50170907"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5779"
                           xFract="0.49401286"
                           y3="0.0717"
                           yFract="0.00989986"
                           z3="7.20448"
                           zFract="0.99474714"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61669"
                           xFract="0.49936873"
                           y3="1.8825"
                           yFract="0.2599232"
                           z3="1.78703"
                           zFract="0.24674133"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34371"
                           xFract="0.73782427"
                           y3="7.23983"
                           yFract="0.99962803"
                           z3="1.78031"
                           zFract="0.24581348"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39824"
                           xFract="0.74535342"
                           y3="1.70619"
                           yFract="0.23557947"
                           z3="0.05128"
                           zFract="0.0070804"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64497"
                           xFract="0.50327344"
                           y3="0.08779"
                           yFract="0.01212146"
                           z3="3.54992"
                           zFract="0.49014957"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6366"
                           xFract="0.50211777"
                           y3="1.71721"
                           yFract="0.23710104"
                           z3="5.37626"
                           zFract="0.74231856"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41968"
                           xFract="0.74831371"
                           y3="7.1580"
                           yFract="0.98832948"
                           z3="5.47299"
                           zFract="0.7556744"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53199"
                           xFract="0.76382073"
                           y3="1.78794"
                           yFract="0.24686698"
                           z3="3.67731"
                           zFract="0.50773874"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57815"
                           xFract="0.49404738"
                           y3="3.56801"
                           yFract="0.49264731"
                           z3="7.18891"
                           zFract="0.99259733"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61659"
                           xFract="0.49935492"
                           y3="5.32277"
                           yFract="0.73493302"
                           z3="1.67066"
                           zFract="0.23067373"/>
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                           id="a27"
                           x3="5.58354"
                           xFract="0.77093842"
                           y3="3.66313"
                           yFract="0.50578086"
                           z3="1.77349"
                           zFract="0.24487182"/>
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                           id="a28"
                           x3="5.40896"
                           xFract="0.74683356"
                           y3="5.44655"
                           yFract="0.75202374"
                           z3="0.01673"
                           zFract="0.00230997"/>
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                           id="a29"
                           x3="3.49529"
                           xFract="0.48260662"
                           y3="3.63039"
                           yFract="0.50126033"
                           z3="3.49496"
                           zFract="0.48256105"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64298"
                           xFract="0.50299868"
                           y3="5.48477"
                           yFract="0.75730091"
                           z3="5.39529"
                           zFract="0.7449461"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39939"
                           xFract="0.7455122"
                           y3="3.65068"
                           yFract="0.50406184"
                           z3="5.43989"
                           zFract="0.75110417"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44665"
                           xFract="0.75203755"
                           y3="5.3289"
                           yFract="0.73577941"
                           z3="3.59243"
                           zFract="0.49601907"/>
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                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;s4;s3s5s9;s4s8s9s10;;s8s10s11;s5s12s13;s8s12s13s14;s3s5s10s11s13s14s15;s7;s4s8s11;;s2s18;s7s8s18;s7s8s15s17s21;;s2s6s21s22;s12s15s22;s3s11s16s19;s2s18s20s24s26;s19s26s27;s8s11s15s16s18s22s26;s12s15s16s23s25s29;s6s22s24s25s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.695">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23045"
                           xFract="0.9983329"
                           y3="0.05364"
                           yFract="0.00740626"
                           z3="7.21714"
                           zFract="0.99649514"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.07105"
                           xFract="0.976324"
                           y3="1.6840"
                           yFract="0.23251563"
                           z3="1.85618"
                           zFract="0.25628911"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9572"
                           xFract="0.27023728"
                           y3="7.20613"
                           yFract="0.99497496"
                           z3="1.85054"
                           zFract="0.25551037"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90882"
                           xFract="0.26355729"
                           y3="1.75765"
                           yFract="0.24268473"
                           z3="0.13283"
                           zFract="0.01834029"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04785"
                           xFract="0.00660681"
                           y3="7.14536"
                           yFract="0.98658423"
                           z3="3.69282"
                           zFract="0.50988026"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12341"
                           xFract="0.98355352"
                           y3="1.97609"
                           yFract="0.27284549"
                           z3="5.53109"
                           zFract="0.76369647"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80287"
                           xFract="0.24892841"
                           y3="0.04887"
                           yFract="0.00674765"
                           z3="5.4181"
                           zFract="0.74809555"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6808"
                           xFract="0.23207379"
                           y3="1.81876"
                           yFract="0.2511224"
                           z3="3.53684"
                           zFract="0.48834357"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07728"
                           xFract="0.01067031"
                           y3="3.68568"
                           yFract="0.50889441"
                           z3="0.0654"
                           zFract="0.00903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13741"
                           xFract="0.01897267"
                           y3="5.51869"
                           yFract="0.76198436"
                           z3="1.84502"
                           zFract="0.25474821"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.60683"
                           xFract="0.2218605"
                           y3="3.60049"
                           yFract="0.49713194"
                           z3="1.80584"
                           zFract="0.24933849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81586"
                           xFract="0.25072199"
                           y3="5.41162"
                           yFract="0.74720084"
                           z3="0.00375"
                           zFract="0.00051778"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06959"
                           xFract="0.00960853"
                           y3="3.71202"
                           yFract="0.51253127"
                           z3="3.63101"
                           zFract="0.50134594"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05413"
                           xFract="0.00747391"
                           y3="5.38751"
                           yFract="0.74387189"
                           z3="5.50262"
                           zFract="0.75976552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86935"
                           xFract="0.25810753"
                           y3="3.63941"
                           yFract="0.50250576"
                           z3="5.45688"
                           zFract="0.75345004"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85374"
                           xFract="0.25595221"
                           y3="5.52697"
                           yFract="0.76312761"
                           z3="3.62803"
                           zFract="0.50093448"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58014"
                           xFract="0.49432215"
                           y3="0.06666"
                           yFract="0.00920397"
                           z3="7.19485"
                           zFract="0.99341749"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62635"
                           xFract="0.50070252"
                           y3="1.88072"
                           yFract="0.25967743"
                           z3="1.78833"
                           zFract="0.24692082"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33596"
                           xFract="0.7367542"
                           y3="7.23447"
                           yFract="0.99888796"
                           z3="1.7789"
                           zFract="0.24561879"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39855"
                           xFract="0.74539622"
                           y3="1.69429"
                           yFract="0.2339364"
                           z3="0.0508"
                           zFract="0.00701413"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64339"
                           xFract="0.50305529"
                           y3="0.08983"
                           yFract="0.01240313"
                           z3="3.54597"
                           zFract="0.48960418"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62737"
                           xFract="0.50084335"
                           y3="1.72012"
                           yFract="0.23750284"
                           z3="5.37883"
                           zFract="0.74267341"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4178"
                           xFract="0.74805413"
                           y3="7.16093"
                           yFract="0.98873404"
                           z3="5.48313"
                           zFract="0.75707447"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52519"
                           xFract="0.76288184"
                           y3="1.78211"
                           yFract="0.24606201"
                           z3="3.67426"
                           zFract="0.50731761"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56943"
                           xFract="0.49284338"
                           y3="3.57096"
                           yFract="0.49305463"
                           z3="7.18422"
                           zFract="0.99194977"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6194"
                           xFract="0.49974291"
                           y3="5.31699"
                           yFract="0.73413495"
                           z3="1.67415"
                           zFract="0.2311556"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58424"
                           xFract="0.77103507"
                           y3="3.66515"
                           yFract="0.50605977"
                           z3="1.77931"
                           zFract="0.2456754"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40841"
                           xFract="0.74675762"
                           y3="5.44956"
                           yFract="0.75243934"
                           z3="0.02557"
                           zFract="0.00353054"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.48807"
                           xFract="0.48160973"
                           y3="3.63269"
                           yFract="0.5015779"
                           z3="3.49443"
                           zFract="0.48248787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63641"
                           xFract="0.50209154"
                           y3="5.46865"
                           yFract="0.75507516"
                           z3="5.38803"
                           zFract="0.74394369"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40473"
                           xFract="0.74624951"
                           y3="3.64659"
                           yFract="0.50349712"
                           z3="5.43178"
                           zFract="0.7499844"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46579"
                           xFract="0.75468027"
                           y3="5.32774"
                           yFract="0.73561924"
                           z3="3.5912"
                           zFract="0.49584924"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;s4;s3s5s9;s4s8s9s10;s3s9s10s11;s8s10s11;s5s13;s8s13s14;s3s5s10s11s13s14s15;s7;s4s8s11;;s2s18;s7s8s18;s7s8s15s17s21;;s2s6s18s21s22;s15s22;s3s11s12s16s19;s2s18s20s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s23s25s29;s6s22s24s25s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.696">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22428"
                           xFract="0.99748099"
                           y3="0.05161"
                           yFract="0.00712597"
                           z3="7.21273"
                           zFract="0.99588624"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.0593"
                           xFract="0.97470164"
                           y3="1.68818"
                           yFract="0.23309277"
                           z3="1.85234"
                           zFract="0.2557589"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95834"
                           xFract="0.27039469"
                           y3="7.2079"
                           yFract="0.99521935"
                           z3="1.86409"
                           zFract="0.25738127"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92007"
                           xFract="0.26511062"
                           y3="1.75506"
                           yFract="0.24232712"
                           z3="0.13325"
                           zFract="0.01839828"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04764"
                           xFract="0.00657782"
                           y3="7.14024"
                           yFract="0.9858773"
                           z3="3.69045"
                           zFract="0.50955302"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1181"
                           xFract="0.98282035"
                           y3="1.98201"
                           yFract="0.27366288"
                           z3="5.53201"
                           zFract="0.7638235"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80657"
                           xFract="0.24943928"
                           y3="0.04237"
                           yFract="0.00585017"
                           z3="5.40543"
                           zFract="0.74634616"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67345"
                           xFract="0.23105895"
                           y3="1.83066"
                           yFract="0.25276547"
                           z3="3.5344"
                           zFract="0.48800667"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07044"
                           xFract="0.00972589"
                           y3="3.69564"
                           yFract="0.51026962"
                           z3="0.05563"
                           zFract="0.00768102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13995"
                           xFract="0.01932337"
                           y3="5.52701"
                           yFract="0.76313313"
                           z3="1.85204"
                           zFract="0.25571748"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61053"
                           xFract="0.22237137"
                           y3="3.60212"
                           yFract="0.497357"
                           z3="1.80629"
                           zFract="0.24940062"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81317"
                           xFract="0.25035057"
                           y3="5.40965"
                           yFract="0.74692883"
                           z3="0.01129"
                           zFract="0.00155885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07006"
                           xFract="0.00967342"
                           y3="3.71715"
                           yFract="0.51323958"
                           z3="3.6402"
                           zFract="0.50261483"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05363"
                           xFract="0.00740488"
                           y3="5.38775"
                           yFract="0.74390503"
                           z3="5.50697"
                           zFract="0.76036614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88032"
                           xFract="0.2596222"
                           y3="3.64242"
                           yFract="0.50292136"
                           z3="5.46043"
                           zFract="0.7539402"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87047"
                           xFract="0.25826217"
                           y3="5.53223"
                           yFract="0.76385387"
                           z3="3.62246"
                           zFract="0.50016541"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58269"
                           xFract="0.49467423"
                           y3="0.06031"
                           yFract="0.00832721"
                           z3="7.18518"
                           zFract="0.99208232"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63675"
                           xFract="0.50213848"
                           y3="1.87901"
                           yFract="0.25944132"
                           z3="1.7903"
                           zFract="0.24719283"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.32828"
                           xFract="0.7356938"
                           y3="7.22818"
                           yFract="0.99801947"
                           z3="1.77798"
                           zFract="0.24549177"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3988"
                           xFract="0.74543074"
                           y3="1.68337"
                           yFract="0.23242864"
                           z3="0.04966"
                           zFract="0.00685673"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64205"
                           xFract="0.50287027"
                           y3="0.09128"
                           yFract="0.01260334"
                           z3="3.54257"
                           zFract="0.48913473"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61785"
                           xFract="0.49952889"
                           y3="1.72412"
                           yFract="0.23805513"
                           z3="5.38138"
                           zFract="0.7430255"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41628"
                           xFract="0.74784426"
                           y3="7.16429"
                           yFract="0.98919796"
                           z3="5.49285"
                           zFract="0.75841654"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51744"
                           xFract="0.76181177"
                           y3="1.77644"
                           yFract="0.24527913"
                           z3="3.6711"
                           zFract="0.5068813"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56116"
                           xFract="0.49170151"
                           y3="3.57411"
                           yFract="0.49348956"
                           z3="7.1796"
                           zFract="0.99131187"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6223"
                           xFract="0.50014332"
                           y3="5.31141"
                           yFract="0.7333645"
                           z3="1.67864"
                           zFract="0.23177555"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58406"
                           xFract="0.77101022"
                           y3="3.66686"
                           yFract="0.50629587"
                           z3="1.78544"
                           zFract="0.24652179"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40821"
                           xFract="0.74673001"
                           y3="5.45242"
                           yFract="0.75283423"
                           z3="0.03444"
                           zFract="0.00475525"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4814"
                           xFract="0.48068878"
                           y3="3.63488"
                           yFract="0.50188028"
                           z3="3.49464"
                           zFract="0.48251687"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62946"
                           xFract="0.50113193"
                           y3="5.45184"
                           yFract="0.75275415"
                           z3="5.38062"
                           zFract="0.74292056"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4098"
                           xFract="0.74694954"
                           y3="3.64245"
                           yFract="0.5029255"
                           z3="5.42353"
                           zFract="0.74884529"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48501"
                           xFract="0.75733405"
                           y3="5.32742"
                           yFract="0.73557506"
                           z3="3.58995"
                           zFract="0.49567665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;s4;s3s5s9;s4s8s9s10;s3s9s10s11;s8s10s11;s5s13;s8s13s14;s3s5s10s11s13s14s15;s7;s4s8s11;;s2s18;s7s8s18;s7s8s15s17s21;;s2s6s18s21s22;s15s22;s3s11s12s16s19;s2s18s20s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s23s25s29;s6s22s24s25s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.697">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21858"
                           xFract="0.99669397"
                           y3="0.04906"
                           yFract="0.00677388"
                           z3="7.20838"
                           zFract="0.99528562"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.04869"
                           xFract="0.97323668"
                           y3="1.69279"
                           yFract="0.23372929"
                           z3="1.84804"
                           zFract="0.25516519"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95863"
                           xFract="0.27043473"
                           y3="7.2101"
                           yFract="0.99552311"
                           z3="1.87726"
                           zFract="0.25919969"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92997"
                           xFract="0.26647754"
                           y3="1.75284"
                           yFract="0.2420206"
                           z3="0.13272"
                           zFract="0.0183251"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04661"
                           xFract="0.0064356"
                           y3="7.13575"
                           yFract="0.98525735"
                           z3="3.68801"
                           zFract="0.50921612"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11394"
                           xFract="0.98224597"
                           y3="1.98707"
                           yFract="0.27436153"
                           z3="5.53265"
                           zFract="0.76391186"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81016"
                           xFract="0.24993497"
                           y3="0.03582"
                           yFract="0.00494579"
                           z3="5.39272"
                           zFract="0.74459125"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66636"
                           xFract="0.23008001"
                           y3="1.84263"
                           yFract="0.25441821"
                           z3="3.53259"
                           zFract="0.48775675"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06253"
                           xFract="0.00863373"
                           y3="3.70515"
                           yFract="0.5115827"
                           z3="0.04495"
                           zFract="0.0062064"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14142"
                           xFract="0.01952634"
                           y3="5.53576"
                           yFract="0.76434127"
                           z3="1.85875"
                           zFract="0.25664395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.61586"
                           xFract="0.2231073"
                           y3="3.6036"
                           yFract="0.49756135"
                           z3="1.80686"
                           zFract="0.24947933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81072"
                           xFract="0.25001229"
                           y3="5.40832"
                           yFract="0.7467452"
                           z3="0.01875"
                           zFract="0.00258888"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07018"
                           xFract="0.00968999"
                           y3="3.7219"
                           yFract="0.51389543"
                           z3="3.65006"
                           zFract="0.50397624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05278"
                           xFract="0.00728751"
                           y3="5.38833"
                           yFract="0.74398511"
                           z3="5.51112"
                           zFract="0.76093914"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89114"
                           xFract="0.26111615"
                           y3="3.64499"
                           yFract="0.50327621"
                           z3="5.46359"
                           zFract="0.75437651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88788"
                           xFract="0.26066603"
                           y3="5.53684"
                           yFract="0.76449039"
                           z3="3.61698"
                           zFract="0.49940877"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58544"
                           xFract="0.49505393"
                           y3="0.0526"
                           yFract="0.00726266"
                           z3="7.17558"
                           zFract="0.99075681"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64782"
                           xFract="0.50366695"
                           y3="1.87742"
                           yFract="0.25922179"
                           z3="1.79291"
                           zFract="0.2475532"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.32077"
                           xFract="0.73465687"
                           y3="7.22096"
                           yFract="0.99702258"
                           z3="1.77757"
                           zFract="0.24543515"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39893"
                           xFract="0.74544869"
                           y3="1.67362"
                           yFract="0.23108242"
                           z3="0.04787"
                           zFract="0.00660957"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64101"
                           xFract="0.50272667"
                           y3="0.09214"
                           yFract="0.01272208"
                           z3="3.53985"
                           zFract="0.48875917"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60813"
                           xFract="0.49818682"
                           y3="1.72921"
                           yFract="0.23875792"
                           z3="5.38383"
                           zFract="0.74336378"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41509"
                           xFract="0.74767995"
                           y3="7.16801"
                           yFract="0.9897116"
                           z3="5.50196"
                           zFract="0.75967439"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50881"
                           xFract="0.76062019"
                           y3="1.77095"
                           yFract="0.24452111"
                           z3="3.66789"
                           zFract="0.50643809"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55352"
                           xFract="0.49064663"
                           y3="3.57744"
                           yFract="0.49394935"
                           z3="7.17516"
                           zFract="0.99069882"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62525"
                           xFract="0.50055064"
                           y3="5.30607"
                           yFract="0.73262719"
                           z3="1.68411"
                           zFract="0.23253081"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58302"
                           xFract="0.77086662"
                           y3="3.66826"
                           yFract="0.50648917"
                           z3="1.79181"
                           zFract="0.24740132"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40835"
                           xFract="0.74674934"
                           y3="5.45505"
                           yFract="0.75319737"
                           z3="0.04322"
                           zFract="0.00596753"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47539"
                           xFract="0.47985896"
                           y3="3.63688"
                           yFract="0.50215643"
                           z3="3.49558"
                           zFract="0.48264666"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62234"
                           xFract="0.50014884"
                           y3="5.43451"
                           yFract="0.75036134"
                           z3="5.37314"
                           zFract="0.74188777"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41448"
                           xFract="0.74759573"
                           y3="3.63832"
                           yFract="0.50235526"
                           z3="5.41523"
                           zFract="0.74769928"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50405"
                           xFract="0.75996296"
                           y3="5.32801"
                           yFract="0.73565652"
                           z3="3.58873"
                           zFract="0.4955082"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a7 a21" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;;s3s5s9;s4s8s9s10;s3s9s10s11;s8s10s11;s5s13;s8s13s14;s3s5s10s11s13s14s15;s7;s4s8s11;;s2s18;s7s8s18;s7s8s15s17s21;;s2s6s18s21s22;s15s22;s3s11s12s16s19;s2s18s20s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s23s25s29;s6s22s24s25s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.698">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21352"
                           xFract="0.99599532"
                           y3="0.04603"
                           yFract="0.00635552"
                           z3="7.20416"
                           zFract="0.99470295"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.03936"
                           xFract="0.97194845"
                           y3="1.69779"
                           yFract="0.23441966"
                           z3="1.8433"
                           zFract="0.25451072"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95807"
                           xFract="0.27035741"
                           y3="7.21279"
                           yFract="0.99589453"
                           z3="1.88984"
                           zFract="0.26093666"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9384"
                           xFract="0.2676415"
                           y3="1.75095"
                           yFract="0.24175964"
                           z3="0.13127"
                           zFract="0.0181249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04477"
                           xFract="0.00618155"
                           y3="7.13202"
                           yFract="0.98474234"
                           z3="3.68556"
                           zFract="0.50887784"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11103"
                           xFract="0.98184417"
                           y3="1.99114"
                           yFract="0.27492349"
                           z3="5.53297"
                           zFract="0.76395605"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81359"
                           xFract="0.25040856"
                           y3="0.02928"
                           yFract="0.00404279"
                           z3="5.38011"
                           zFract="0.74285014"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65954"
                           xFract="0.22913835"
                           y3="1.85454"
                           yFract="0.25606267"
                           z3="3.53144"
                           zFract="0.48759797"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05364"
                           xFract="0.00740626"
                           y3="3.71411"
                           yFract="0.51281984"
                           z3="0.03357"
                           zFract="0.00463512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1418"
                           xFract="0.01957881"
                           y3="5.5448"
                           yFract="0.76558945"
                           z3="1.86503"
                           zFract="0.25751106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.62265"
                           xFract="0.22404482"
                           y3="3.60493"
                           yFract="0.49774499"
                           z3="1.80746"
                           zFract="0.24956217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80855"
                           xFract="0.24971267"
                           y3="5.40774"
                           yFract="0.74666511"
                           z3="0.0261"
                           zFract="0.00360372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07002"
                           xFract="0.0096679"
                           y3="3.72621"
                           yFract="0.51449053"
                           z3="3.66048"
                           zFract="0.50541496"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0516"
                           xFract="0.00712459"
                           y3="5.3893"
                           yFract="0.74411904"
                           z3="5.51499"
                           zFract="0.76147349"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90158"
                           xFract="0.26255764"
                           y3="3.64707"
                           yFract="0.5035634"
                           z3="5.46631"
                           zFract="0.75475207"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90574"
                           xFract="0.26313202"
                           y3="5.54069"
                           yFract="0.76502197"
                           z3="3.61162"
                           zFract="0.4986687"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58827"
                           xFract="0.49544468"
                           y3="0.04351"
                           yFract="0.00600757"
                           z3="7.16615"
                           zFract="0.98945478"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65945"
                           xFract="0.50527275"
                           y3="1.8760"
                           yFract="0.25902572"
                           z3="1.79612"
                           zFract="0.24799642"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31352"
                           xFract="0.73365584"
                           y3="7.21289"
                           yFract="0.99590833"
                           z3="1.77772"
                           zFract="0.24545587"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3989"
                           xFract="0.74544454"
                           y3="1.66521"
                           yFract="0.22992123"
                           z3="0.04541"
                           zFract="0.00626991"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64035"
                           xFract="0.50263555"
                           y3="0.09241"
                           yFract="0.01275936"
                           z3="3.53796"
                           zFract="0.48849821"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59831"
                           xFract="0.49683094"
                           y3="1.73533"
                           yFract="0.23960293"
                           z3="5.38614"
                           zFract="0.74368273"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4142"
                           xFract="0.74755707"
                           y3="7.17199"
                           yFract="0.99026113"
                           z3="5.51028"
                           zFract="0.76082316"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49936"
                           xFract="0.7593154"
                           y3="1.76568"
                           yFract="0.24379346"
                           z3="3.66469"
                           zFract="0.50599625"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54671"
                           xFract="0.48970635"
                           y3="3.58091"
                           yFract="0.49442846"
                           z3="7.17102"
                           zFract="0.9901272"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62821"
                           xFract="0.50095933"
                           y3="5.30104"
                           yFract="0.73193268"
                           z3="1.6905"
                           zFract="0.2334131"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58114"
                           xFract="0.77060704"
                           y3="3.66931"
                           yFract="0.50663415"
                           z3="1.79836"
                           zFract="0.2483057"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40882"
                           xFract="0.74681423"
                           y3="5.45737"
                           yFract="0.7535177"
                           z3="0.05179"
                           zFract="0.00715082"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47019"
                           xFract="0.47914097"
                           y3="3.63864"
                           yFract="0.50239944"
                           z3="3.49727"
                           zFract="0.48288"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61525"
                           xFract="0.4991699"
                           y3="5.41687"
                           yFract="0.74792572"
                           z3="5.36567"
                           zFract="0.74085636"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41863"
                           xFract="0.74816873"
                           y3="3.63428"
                           yFract="0.50179744"
                           z3="5.40698"
                           zFract="0.74656018"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52269"
                           xFract="0.76253665"
                           y3="5.32957"
                           yFract="0.73587191"
                           z3="3.58762"
                           zFract="0.49535493"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;;s3s5s9;s4s8s9s10;s3s9s10s11;s8s10s11;s5s13;s8s13s14;s3s5s10s11s13s14s15;s7;s4s8s11;;s2s18;s7s8s18;s7s8s15s17s21;;s2s6s18s21s22;s15s22;s3s11s12s16s19;s2s18s20s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s23s25s29;s6s22s24s25s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.699">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20923"
                           xFract="0.99540298"
                           y3="0.04255"
                           yFract="0.00587502"
                           z3="7.20012"
                           zFract="0.99414514"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.03141"
                           xFract="0.97085077"
                           y3="1.70313"
                           yFract="0.23515697"
                           z3="1.83815"
                           zFract="0.25379964"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95664"
                           xFract="0.27015996"
                           y3="7.21607"
                           yFract="0.99634741"
                           z3="1.90158"
                           zFract="0.26255764"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94526"
                           xFract="0.26858869"
                           y3="1.74936"
                           yFract="0.2415401"
                           z3="0.12896"
                           zFract="0.01780595"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04215"
                           xFract="0.00581979"
                           y3="7.12915"
                           yFract="0.98434606"
                           z3="3.68317"
                           zFract="0.50854785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.10946"
                           xFract="0.9816274"
                           y3="1.99411"
                           yFract="0.27533357"
                           z3="5.53294"
                           zFract="0.7639519"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81682"
                           xFract="0.25085454"
                           y3="0.02281"
                           yFract="0.00314945"
                           z3="5.36773"
                           zFract="0.7411408"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65303"
                           xFract="0.22823949"
                           y3="1.86626"
                           yFract="0.25768089"
                           z3="3.53096"
                           zFract="0.48753169"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04388"
                           xFract="0.00605866"
                           y3="3.72242"
                           yFract="0.51396723"
                           z3="0.02172"
                           zFract="0.00299895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14113"
                           xFract="0.0194863"
                           y3="5.55398"
                           yFract="0.76685697"
                           z3="1.87078"
                           zFract="0.25830498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63073"
                           xFract="0.22516046"
                           y3="3.60611"
                           yFract="0.49790791"
                           z3="1.8080"
                           zFract="0.24963673"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80668"
                           xFract="0.24945447"
                           y3="5.40794"
                           yFract="0.74669273"
                           z3="0.03329"
                           zFract="0.00459646"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06969"
                           xFract="0.00962234"
                           y3="3.73005"
                           yFract="0.51502073"
                           z3="3.67133"
                           zFract="0.50691306"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05013"
                           xFract="0.00692162"
                           y3="5.39071"
                           yFract="0.74431372"
                           z3="5.51852"
                           zFract="0.76196089"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91138"
                           xFract="0.26391076"
                           y3="3.64863"
                           yFract="0.50377879"
                           z3="5.46852"
                           zFract="0.75505721"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92379"
                           xFract="0.26562425"
                           y3="5.5437"
                           yFract="0.76543757"
                           z3="3.60642"
                           zFract="0.49795071"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59108"
                           xFract="0.49583267"
                           y3="0.03306"
                           yFract="0.00456471"
                           z3="7.1570"
                           zFract="0.98819141"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67153"
                           xFract="0.50694067"
                           y3="1.87475"
                           yFract="0.25885313"
                           z3="1.79987"
                           zFract="0.24851419"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30661"
                           xFract="0.73270175"
                           y3="7.20404"
                           yFract="0.99468638"
                           z3="1.77843"
                           zFract="0.2455539"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39863"
                           xFract="0.74540726"
                           y3="1.65827"
                           yFract="0.228963"
                           z3="0.04229"
                           zFract="0.00583912"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64015"
                           xFract="0.50260793"
                           y3="0.09211"
                           yFract="0.01271794"
                           z3="3.53702"
                           zFract="0.48836842"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58848"
                           xFract="0.49547368"
                           y3="1.74242"
                           yFract="0.24058187"
                           z3="5.38825"
                           zFract="0.74397406"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41359"
                           xFract="0.74747284"
                           y3="7.17616"
                           yFract="0.9908369"
                           z3="5.51763"
                           zFract="0.761838"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48918"
                           xFract="0.75790981"
                           y3="1.76067"
                           yFract="0.24310171"
                           z3="3.66153"
                           zFract="0.50555994"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5409"
                           xFract="0.48890414"
                           y3="3.5845"
                           yFract="0.49492415"
                           z3="7.16731"
                           zFract="0.98961495"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63115"
                           xFract="0.50136527"
                           y3="5.29638"
                           yFract="0.73128926"
                           z3="1.69777"
                           zFract="0.2344169"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57844"
                           xFract="0.77023424"
                           y3="3.67002"
                           yFract="0.50673218"
                           z3="1.80502"
                           zFract="0.24922527"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4096"
                           xFract="0.74692193"
                           y3="5.45931"
                           yFract="0.75378556"
                           z3="0.06001"
                           zFract="0.00828579"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.46589"
                           xFract="0.47854726"
                           y3="3.64006"
                           yFract="0.5025955"
                           z3="3.49969"
                           zFract="0.48321414"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60838"
                           xFract="0.49822134"
                           y3="5.39913"
                           yFract="0.7454763"
                           z3="5.3583"
                           zFract="0.73983876"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42215"
                           xFract="0.74865475"
                           y3="3.6304"
                           yFract="0.50126171"
                           z3="5.39883"
                           zFract="0.74543488"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54066"
                           xFract="0.76501783"
                           y3="5.33214"
                           yFract="0.73622676"
                           z3="3.58668"
                           zFract="0.49522515"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;;s3s5s9;s4s8s9s10;s3s9s10s11;s8s10s11;s5s13;s8s13s14;s3s5s10s11s13s14s15;s7;s4s8s11;;s2s18;s7s8s18;s7s8s15s17s21;;s2s6s18s21s22;s15s22;s3s11s12s16s19;s2s18s20s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s23s25s29;s6s22s24s25s30;s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.700">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20584"
                           xFract="0.99493491"
                           y3="0.03866"
                           yFract="0.00533792"
                           z3="7.19631"
                           zFract="0.99361908"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.02494"
                           xFract="0.96995743"
                           y3="1.70875"
                           yFract="0.23593294"
                           z3="1.83265"
                           zFract="0.25304024"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95435"
                           xFract="0.26984377"
                           y3="7.21999"
                           yFract="0.99688865"
                           z3="1.91228"
                           zFract="0.26403502"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9505"
                           xFract="0.26931219"
                           y3="1.74802"
                           yFract="0.24135509"
                           z3="0.12583"
                           zFract="0.01737378"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03878"
                           xFract="0.00535449"
                           y3="7.12727"
                           yFract="0.98408649"
                           z3="3.68091"
                           zFract="0.5082358"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1093"
                           xFract="0.98160531"
                           y3="1.9959"
                           yFract="0.27558072"
                           z3="5.53256"
                           zFract="0.76389944"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81985"
                           xFract="0.2512729"
                           y3="0.01647"
                           yFract="0.00227407"
                           z3="5.3557"
                           zFract="0.73947977"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64685"
                           xFract="0.2273862"
                           y3="1.87765"
                           yFract="0.25925354"
                           z3="3.53117"
                           zFract="0.48756069"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03335"
                           xFract="0.00460475"
                           y3="3.72998"
                           yFract="0.51501107"
                           z3="0.00965"
                           zFract="0.00133241"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13944"
                           xFract="0.01925296"
                           y3="5.56314"
                           yFract="0.76812172"
                           z3="1.8759"
                           zFract="0.25901191"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.63992"
                           xFract="0.22642935"
                           y3="3.60717"
                           yFract="0.49805427"
                           z3="1.8084"
                           zFract="0.24969196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80512"
                           xFract="0.24923908"
                           y3="5.40898"
                           yFract="0.74683632"
                           z3="0.04029"
                           zFract="0.00556298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06928"
                           xFract="0.00956573"
                           y3="3.73336"
                           yFract="0.51547775"
                           z3="3.68248"
                           zFract="0.50845258"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04841"
                           xFract="0.00668413"
                           y3="5.39262"
                           yFract="0.74457744"
                           z3="5.52163"
                           zFract="0.76239029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.92028"
                           xFract="0.26513961"
                           y3="3.64963"
                           yFract="0.50391687"
                           z3="5.47019"
                           zFract="0.7552878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94177"
                           xFract="0.26810681"
                           y3="5.54578"
                           yFract="0.76572477"
                           z3="3.60139"
                           zFract="0.49725621"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59376"
                           xFract="0.49620271"
                           y3="0.0213"
                           yFract="0.00294096"
                           z3="7.14822"
                           zFract="0.98697912"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68392"
                           xFract="0.5086514"
                           y3="1.87372"
                           yFract="0.25871091"
                           z3="1.8041"
                           zFract="0.24909824"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30014"
                           xFract="0.73180841"
                           y3="7.19451"
                           yFract="0.99337054"
                           z3="1.77971"
                           zFract="0.24573063"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39808"
                           xFract="0.74533132"
                           y3="1.65293"
                           yFract="0.22822568"
                           z3="0.03854"
                           zFract="0.00532135"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64047"
                           xFract="0.50265211"
                           y3="0.09124"
                           yFract="0.01259782"
                           z3="3.53714"
                           zFract="0.48838499"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57873"
                           xFract="0.49412746"
                           y3="1.75039"
                           yFract="0.24168232"
                           z3="5.39013"
                           zFract="0.74423364"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4132"
                           xFract="0.74741899"
                           y3="7.18043"
                           yFract="0.99142647"
                           z3="5.52387"
                           zFract="0.76269958"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47838"
                           xFract="0.75641862"
                           y3="1.75594"
                           yFract="0.24244863"
                           z3="3.65849"
                           zFract="0.5051402"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53625"
                           xFract="0.4882621"
                           y3="3.58819"
                           yFract="0.49543364"
                           z3="7.16417"
                           zFract="0.9891814"/>
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                           id="a26"
                           x3="3.63404"
                           xFract="0.5017643"
                           y3="5.29213"
                           yFract="0.73070245"
                           z3="1.70584"
                           zFract="0.23553115"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57498"
                           xFract="0.76975651"
                           y3="3.67036"
                           yFract="0.50677913"
                           z3="1.81175"
                           zFract="0.2501545"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41065"
                           xFract="0.74706691"
                           y3="5.46078"
                           yFract="0.75398853"
                           z3="0.06778"
                           zFract="0.00935862"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.46263"
                           xFract="0.47809714"
                           y3="3.64106"
                           yFract="0.50273358"
                           z3="3.50282"
                           zFract="0.48364631"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60197"
                           xFract="0.49733629"
                           y3="5.38152"
                           yFract="0.74304483"
                           z3="5.35114"
                           zFract="0.73885016"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42492"
                           xFract="0.74903721"
                           y3="3.62675"
                           yFract="0.50075775"
                           z3="5.39087"
                           zFract="0.74433581"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55775"
                           xFract="0.76737751"
                           y3="5.33577"
                           yFract="0.73672797"
                           z3="3.58597"
                           zFract="0.49512711"/>
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                  <bondArray>
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                     <bond atomRefs2="a3 a12" order="S"/>
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                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;;s3s5s9;s4s8s9s10;s3s9s10s11;s8s10s11;s5s13;s8s13s14;s3s5s10s11s13s15;s7;s4s8s11;;s2s18;s7s8s18;s7s8s15s17s21;;s2s6s18s21s22;s15s22;s3s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s23s25s29;s6s22s24s25s30;s19s23s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.701">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20343"
                           xFract="0.99460216"
                           y3="0.03441"
                           yFract="0.00475111"
                           z3="7.19281"
                           zFract="0.99313582"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.01998"
                           xFract="0.96927259"
                           y3="1.71462"
                           yFract="0.23674343"
                           z3="1.82683"
                           zFract="0.25223665"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.95122"
                           xFract="0.2694116"
                           y3="7.22463"
                           yFract="0.99752931"
                           z3="1.92177"
                           zFract="0.26534534"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95408"
                           xFract="0.26980649"
                           y3="1.7469"
                           yFract="0.24120044"
                           z3="0.12196"
                           zFract="0.01683943"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03474"
                           xFract="0.00479667"
                           y3="7.12647"
                           yFract="0.98397603"
                           z3="3.67883"
                           zFract="0.50794861"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1106"
                           xFract="0.9817848"
                           y3="1.99642"
                           yFract="0.27565252"
                           z3="5.53178"
                           zFract="0.76379174"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82264"
                           xFract="0.25165812"
                           y3="0.01031"
                           yFract="0.00142354"
                           z3="5.34414"
                           zFract="0.73788364"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64104"
                           xFract="0.22658399"
                           y3="1.88858"
                           yFract="0.26076268"
                           z3="3.53209"
                           zFract="0.48768772"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02217"
                           xFract="0.00306109"
                           y3="3.7367"
                           yFract="0.51593892"
                           z3="7.2401"
                           zFract="0.99966531"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13681"
                           xFract="0.01888982"
                           y3="5.5721"
                           yFract="0.76935886"
                           z3="1.8803"
                           zFract="0.25961944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.65002"
                           xFract="0.22782389"
                           y3="3.60812"
                           yFract="0.49818544"
                           z3="1.80856"
                           zFract="0.24971405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80387"
                           xFract="0.24906649"
                           y3="5.41087"
                           yFract="0.74709728"
                           z3="0.04706"
                           zFract="0.00649773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06887"
                           xFract="0.00950912"
                           y3="3.73613"
                           yFract="0.51586022"
                           z3="3.69378"
                           zFract="0.51001281"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04648"
                           xFract="0.00641765"
                           y3="5.39506"
                           yFract="0.74491434"
                           z3="5.52427"
                           zFract="0.76275481"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.92804"
                           xFract="0.26621106"
                           y3="3.65004"
                           yFract="0.50397348"
                           z3="5.47127"
                           zFract="0.75543692"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95939"
                           xFract="0.27053966"
                           y3="5.54687"
                           yFract="0.76587527"
                           z3="3.59652"
                           zFract="0.49658379"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5962"
                           xFract="0.4965396"
                           y3="0.00831"
                           yFract="0.00114739"
                           z3="7.13991"
                           zFract="0.98583173"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6965"
                           xFract="0.51038837"
                           y3="1.8729"
                           yFract="0.25859769"
                           z3="1.8087"
                           zFract="0.24973338"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29419"
                           xFract="0.73098688"
                           y3="7.18443"
                           yFract="0.99197876"
                           z3="1.78153"
                           zFract="0.24598193"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3972"
                           xFract="0.74520982"
                           y3="1.64924"
                           yFract="0.22771619"
                           z3="0.03421"
                           zFract="0.00472349"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64133"
                           xFract="0.50277086"
                           y3="0.08984"
                           yFract="0.01240452"
                           z3="3.53841"
                           zFract="0.48856034"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56915"
                           xFract="0.49280472"
                           y3="1.75914"
                           yFract="0.24289046"
                           z3="5.39175"
                           zFract="0.74445732"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41301"
                           xFract="0.74739276"
                           y3="7.18473"
                           yFract="0.99202019"
                           z3="5.52883"
                           zFract="0.76338442"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46707"
                           xFract="0.75485701"
                           y3="1.75154"
                           yFract="0.2418411"
                           z3="3.65559"
                           zFract="0.50473978"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5329"
                           xFract="0.48779956"
                           y3="3.59196"
                           yFract="0.49595417"
                           z3="7.16172"
                           zFract="0.98884312"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63686"
                           xFract="0.50215367"
                           y3="5.28835"
                           yFract="0.73018053"
                           z3="1.71464"
                           zFract="0.2367462"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57079"
                           xFract="0.76917798"
                           y3="3.67035"
                           yFract="0.50677775"
                           z3="1.81847"
                           zFract="0.25108236"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41197"
                           xFract="0.74724916"
                           y3="5.46174"
                           yFract="0.75412108"
                           z3="0.07498"
                           zFract="0.01035274"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4605"
                           xFract="0.47780304"
                           y3="3.64156"
                           yFract="0.50280261"
                           z3="3.50664"
                           zFract="0.48417375"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59622"
                           xFract="0.49654237"
                           y3="5.36427"
                           yFract="0.74066306"
                           z3="5.34429"
                           zFract="0.73790435"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42686"
                           xFract="0.74930508"
                           y3="3.62336"
                           yFract="0.50028968"
                           z3="5.38315"
                           zFract="0.74326989"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.57373"
                           xFract="0.76958392"
                           y3="5.34045"
                           yFract="0.73737415"
                           z3="3.58554"
                           zFract="0.49506774"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;;s3s5;s4s8s10;s3s10s11;s8s10s11;s5s9s13;s8s9s13s14;s3s5s10s11s13s15;s7;s4s8s11;;s2s18;s7s18;s7s8s15s17s21;;s2s6s18s21s22;s15s22;s3s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s23s25s29;s6s22s24s25s30;s19s23s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.702">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20208"
                           xFract="0.99441576"
                           y3="0.02984"
                           yFract="0.00412011"
                           z3="7.18965"
                           zFract="0.99269951"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.01658"
                           xFract="0.96880314"
                           y3="1.72067"
                           yFract="0.23757878"
                           z3="1.82073"
                           zFract="0.2513944"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94727"
                           xFract="0.26886621"
                           y3="7.23004"
                           yFract="0.99827629"
                           z3="1.92991"
                           zFract="0.26646926"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9560"
                           xFract="0.27007159"
                           y3="1.74594"
                           yFract="0.24106789"
                           z3="0.11742"
                           zFract="0.01621258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03007"
                           xFract="0.00415187"
                           y3="7.12684"
                           yFract="0.98402712"
                           z3="3.67699"
                           zFract="0.50769456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11338"
                           xFract="0.98216865"
                           y3="1.9956"
                           yFract="0.2755393"
                           z3="5.53061"
                           zFract="0.76363019"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82519"
                           xFract="0.25201021"
                           y3="0.0044"
                           yFract="0.00060752"
                           z3="5.33313"
                           zFract="0.73636346"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63562"
                           xFract="0.22583563"
                           y3="1.89893"
                           yFract="0.26219174"
                           z3="3.53369"
                           zFract="0.48790864"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01046"
                           xFract="0.00144425"
                           y3="3.74253"
                           yFract="0.51674389"
                           z3="7.22823"
                           zFract="0.99802638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13331"
                           xFract="0.01840657"
                           y3="5.58071"
                           yFract="0.77054767"
                           z3="1.88391"
                           zFract="0.26011788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.66084"
                           xFract="0.22931785"
                           y3="3.60899"
                           yFract="0.49830556"
                           z3="1.80841"
                           zFract="0.24969334"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80293"
                           xFract="0.2489367"
                           y3="5.41361"
                           yFract="0.7474756"
                           z3="0.05356"
                           zFract="0.00739521"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06857"
                           xFract="0.00946769"
                           y3="3.73833"
                           yFract="0.51616398"
                           z3="3.70509"
                           zFract="0.51157442"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04437"
                           xFract="0.00612632"
                           y3="5.39809"
                           yFract="0.7453327"
                           z3="5.52639"
                           zFract="0.76304752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.93442"
                           xFract="0.26709197"
                           y3="3.64985"
                           yFract="0.50394724"
                           z3="5.47176"
                           zFract="0.75550457"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9764"
                           xFract="0.27288829"
                           y3="5.54694"
                           yFract="0.76588493"
                           z3="3.59179"
                           zFract="0.4959307"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59833"
                           xFract="0.4968337"
                           y3="7.23672"
                           yFract="0.99919862"
                           z3="7.13212"
                           zFract="0.98475614"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70911"
                           xFract="0.51212947"
                           y3="1.87231"
                           yFract="0.25851623"
                           z3="1.81359"
                           zFract="0.25040856"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.28884"
                           xFract="0.73024818"
                           y3="7.17393"
                           yFract="0.99052899"
                           z3="1.78388"
                           zFract="0.2463064"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39595"
                           xFract="0.74503723"
                           y3="1.64726"
                           yFract="0.22744281"
                           z3="0.02933"
                           zFract="0.00404969"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64277"
                           xFract="0.50296968"
                           y3="0.08793"
                           yFract="0.0121408"
                           z3="3.54088"
                           zFract="0.48890138"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55982"
                           xFract="0.49151649"
                           y3="1.76855"
                           yFract="0.24418973"
                           z3="5.39309"
                           zFract="0.74464234"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4130"
                           xFract="0.74739138"
                           y3="7.18898"
                           yFract="0.992607"
                           z3="5.5324"
                           zFract="0.76387734"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45538"
                           xFract="0.75324293"
                           y3="1.74749"
                           yFract="0.24128191"
                           z3="3.6529"
                           zFract="0.50436837"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53095"
                           xFract="0.48753031"
                           y3="3.59578"
                           yFract="0.49648161"
                           z3="7.16007"
                           zFract="0.98861529"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63958"
                           xFract="0.50252923"
                           y3="5.28505"
                           yFract="0.72972489"
                           z3="1.72407"
                           zFract="0.23804823"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56595"
                           xFract="0.76850971"
                           y3="3.66998"
                           yFract="0.50672666"
                           z3="1.82516"
                           zFract="0.25200607"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41351"
                           xFract="0.7474618"
                           y3="5.46212"
                           yFract="0.75417355"
                           z3="0.08152"
                           zFract="0.01125574"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.45959"
                           xFract="0.4776774"
                           y3="3.64146"
                           yFract="0.50278881"
                           z3="3.51109"
                           zFract="0.48478818"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59131"
                           xFract="0.49586443"
                           y3="5.34758"
                           yFract="0.73835862"
                           z3="5.33784"
                           zFract="0.73701378"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4279"
                           xFract="0.74944867"
                           y3="3.62028"
                           yFract="0.49986441"
                           z3="5.37571"
                           zFract="0.74224262"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5884"
                           xFract="0.77160946"
                           y3="5.34619"
                           yFract="0.73816669"
                           z3="3.58546"
                           zFract="0.4950567"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;;s7;;s3s5;s4s8s10;s3s10s11;s8s10s11;s5s9s13;s8s9s13s14;s3s5s10s11s13s15;;s4s11;;s2s18;s7s18;s7s8s15s21;s17;s2s6s18s21s22;s15s22;s3s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26;s15s16s17s23s25s29;s6s22s24s25s30;s19s23s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.703">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20184"
                           xFract="0.99438262"
                           y3="0.02504"
                           yFract="0.00345736"
                           z3="7.18688"
                           zFract="0.99231704"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.01473"
                           xFract="0.96854771"
                           y3="1.72686"
                           yFract="0.23843345"
                           z3="1.8144"
                           zFract="0.2505204"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.94253"
                           xFract="0.26821174"
                           y3="7.23629"
                           yFract="0.99913925"
                           z3="1.93662"
                           zFract="0.26739573"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95631"
                           xFract="0.2701144"
                           y3="1.74511"
                           yFract="0.24095329"
                           z3="0.11229"
                           zFract="0.01550426"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02486"
                           xFract="0.00343251"
                           y3="7.12847"
                           yFract="0.98425218"
                           z3="3.67545"
                           zFract="0.50748192"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11764"
                           xFract="0.98275684"
                           y3="1.99341"
                           yFract="0.27523692"
                           z3="5.52904"
                           zFract="0.76341342"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82748"
                           xFract="0.2523264"
                           y3="7.24129"
                           yFract="0.99982962"
                           z3="5.32278"
                           zFract="0.7349344"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63062"
                           xFract="0.22514527"
                           y3="1.90859"
                           yFract="0.26352553"
                           z3="3.53599"
                           zFract="0.4882262"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24086"
                           xFract="0.99977025"
                           y3="3.74739"
                           yFract="0.51741492"
                           z3="7.21678"
                           zFract="0.99644544"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12901"
                           xFract="0.01781285"
                           y3="5.58882"
                           yFract="0.77166745"
                           z3="1.88665"
                           zFract="0.2604962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6722"
                           xFract="0.23088636"
                           y3="3.60979"
                           yFract="0.49841602"
                           z3="1.80789"
                           zFract="0.24962154"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80227"
                           xFract="0.24884557"
                           y3="5.41719"
                           yFract="0.74796991"
                           z3="0.05978"
                           zFract="0.00825403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06842"
                           xFract="0.00944698"
                           y3="3.73995"
                           yFract="0.51638766"
                           z3="3.71627"
                           zFract="0.51311808"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04214"
                           xFract="0.00581841"
                           y3="5.40173"
                           yFract="0.74583529"
                           z3="5.52794"
                           zFract="0.76326154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9392"
                           xFract="0.26775196"
                           y3="3.64904"
                           yFract="0.5038354"
                           z3="5.47167"
                           zFract="0.75549215"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.99252"
                           xFract="0.27511403"
                           y3="5.54597"
                           yFract="0.765751"
                           z3="3.58719"
                           zFract="0.49529556"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60005"
                           xFract="0.49707119"
                           y3="7.22158"
                           yFract="0.99710819"
                           z3="7.12491"
                           zFract="0.98376063"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72161"
                           xFract="0.51385539"
                           y3="1.87193"
                           yFract="0.25846376"
                           z3="1.81865"
                           zFract="0.25110721"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.28416"
                           xFract="0.729602"
                           y3="7.16315"
                           yFract="0.98904056"
                           z3="1.7867"
                           zFract="0.24669577"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3943"
                           xFract="0.74480941"
                           y3="1.6470"
                           yFract="0.22740691"
                           z3="0.02395"
                           zFract="0.00330686"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6448"
                           xFract="0.50324997"
                           y3="0.08554"
                           yFract="0.0118108"
                           z3="3.5446"
                           zFract="0.48941502"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55082"
                           xFract="0.49027383"
                           y3="1.7785"
                           yFract="0.24556356"
                           z3="5.39413"
                           zFract="0.74478593"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41313"
                           xFract="0.74740933"
                           y3="7.19312"
                           yFract="0.99317862"
                           z3="5.5345"
                           zFract="0.7641673"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44344"
                           xFract="0.75159433"
                           y3="1.74383"
                           yFract="0.24077656"
                           z3="3.65043"
                           zFract="0.50402733"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53047"
                           xFract="0.48746404"
                           y3="3.59963"
                           yFract="0.4970132"
                           z3="7.15933"
                           zFract="0.98851312"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64219"
                           xFract="0.5028896"
                           y3="5.28229"
                           yFract="0.7293438"
                           z3="1.73403"
                           zFract="0.23942344"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56051"
                           xFract="0.76775859"
                           y3="3.66928"
                           yFract="0.50663001"
                           z3="1.83178"
                           zFract="0.25292011"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41525"
                           xFract="0.74770204"
                           y3="5.46188"
                           yFract="0.75414041"
                           z3="0.08733"
                           zFract="0.01205795"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4600"
                           xFract="0.47773401"
                           y3="3.64067"
                           yFract="0.50267973"
                           z3="3.51615"
                           zFract="0.48548683"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58744"
                           xFract="0.49533008"
                           y3="5.33166"
                           yFract="0.73616049"
                           z3="5.33192"
                           zFract="0.73619639"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42801"
                           xFract="0.74946386"
                           y3="3.61751"
                           yFract="0.49948195"
                           z3="5.36861"
                           zFract="0.7412623"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.60158"
                           xFract="0.77342926"
                           y3="5.35293"
                           yFract="0.73909731"
                           z3="3.58576"
                           zFract="0.49509812"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s1;s5;;s6;s3s5;s4s8s10;s3s10s11;s8s10s11;s5s7s13;s8s13s14;s3s5s7s10s11s13s15;s7;s4s11;;s2s18;s18;s8s15s21;s17;s2s6s18s21s22;s15s22;s3s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26;s7s15s16s17s23s25s29;s6s9s22s24s25s30;s19s23s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.704">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20272"
                           xFract="0.99450413"
                           y3="0.02006"
                           yFract="0.00276975"
                           z3="7.18456"
                           zFract="0.99199671"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.01444"
                           xFract="0.96850766"
                           y3="1.73313"
                           yFract="0.23929917"
                           z3="1.80789"
                           zFract="0.24962154"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.93706"
                           xFract="0.26745648"
                           y3="0.00086"
                           yFract="0.00011874"
                           z3="1.94183"
                           zFract="0.26811509"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95505"
                           xFract="0.26994042"
                           y3="1.74436"
                           yFract="0.24084974"
                           z3="0.10664"
                           zFract="0.01472415"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01919"
                           xFract="0.00264963"
                           y3="7.13145"
                           yFract="0.98466363"
                           z3="3.67425"
                           zFract="0.50731623"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12336"
                           xFract="0.98354662"
                           y3="1.98981"
                           yFract="0.27473986"
                           z3="5.52705"
                           zFract="0.76313865"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8295"
                           xFract="0.25260531"
                           y3="7.23598"
                           yFract="0.99909645"
                           z3="5.31316"
                           zFract="0.73360613"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62607"
                           xFract="0.22451703"
                           y3="1.91746"
                           yFract="0.26475024"
                           z3="3.53894"
                           zFract="0.48863352"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22844"
                           xFract="0.99805537"
                           y3="3.75123"
                           yFract="0.51794513"
                           z3="7.20591"
                           zFract="0.99494458"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12402"
                           xFract="0.01712386"
                           y3="5.5963"
                           yFract="0.77270024"
                           z3="1.88848"
                           zFract="0.26074888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68394"
                           xFract="0.23250734"
                           y3="3.61054"
                           yFract="0.49851958"
                           z3="1.80694"
                           zFract="0.24949037"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80188"
                           xFract="0.24879172"
                           y3="5.42155"
                           yFract="0.74857191"
                           z3="0.06569"
                           zFract="0.00907004"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06849"
                           xFract="0.00945665"
                           y3="3.7410"
                           yFract="0.51653263"
                           z3="3.72719"
                           zFract="0.51462584"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03982"
                           xFract="0.00549808"
                           y3="5.40601"
                           yFract="0.74642625"
                           z3="5.52888"
                           zFract="0.76339133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94219"
                           xFract="0.2681648"
                           y3="3.64763"
                           yFract="0.50364072"
                           z3="5.47102"
                           zFract="0.7554024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.00752"
                           xFract="0.27718514"
                           y3="5.54395"
                           yFract="0.76547209"
                           z3="3.58267"
                           zFract="0.49467147"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60132"
                           xFract="0.49724654"
                           y3="7.20556"
                           yFract="0.99489625"
                           z3="7.11833"
                           zFract="0.98285211"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73384"
                           xFract="0.51554403"
                           y3="1.87173"
                           yFract="0.25843615"
                           z3="1.8238"
                           zFract="0.25181829"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.28021"
                           xFract="0.72905661"
                           y3="7.15225"
                           yFract="0.98753556"
                           z3="1.78996"
                           zFract="0.24714588"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39222"
                           xFract="0.74452221"
                           y3="1.64845"
                           yFract="0.22760712"
                           z3="0.01812"
                           zFract="0.00250189"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64741"
                           xFract="0.50361034"
                           y3="0.0827"
                           yFract="0.01141867"
                           z3="3.54957"
                           zFract="0.49010124"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54222"
                           xFract="0.4890864"
                           y3="1.78885"
                           yFract="0.24699262"
                           z3="5.39487"
                           zFract="0.74488811"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41339"
                           xFract="0.74744523"
                           y3="7.1971"
                           yFract="0.99372815"
                           z3="5.53504"
                           zFract="0.76424186"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4314"
                           xFract="0.74993193"
                           y3="1.74059"
                           yFract="0.2403292"
                           z3="3.64822"
                           zFract="0.50372218"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53153"
                           xFract="0.4876104"
                           y3="3.6035"
                           yFract="0.49754754"
                           z3="7.15958"
                           zFract="0.98854764"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64469"
                           xFract="0.50323478"
                           y3="5.28009"
                           yFract="0.72904004"
                           z3="1.74442"
                           zFract="0.24085802"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55454"
                           xFract="0.76693429"
                           y3="3.66825"
                           yFract="0.50648779"
                           z3="1.8383"
                           zFract="0.25382035"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41716"
                           xFract="0.74796576"
                           y3="5.46101"
                           yFract="0.75402028"
                           z3="0.09232"
                           zFract="0.01274694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.46178"
                           xFract="0.47797978"
                           y3="3.6391"
                           yFract="0.50246295"
                           z3="3.52176"
                           zFract="0.48626142"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58475"
                           xFract="0.49495866"
                           y3="5.31671"
                           yFract="0.73409629"
                           z3="5.32661"
                           zFract="0.73546322"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42717"
                           xFract="0.74934788"
                           y3="3.61506"
                           yFract="0.49914367"
                           z3="5.36188"
                           zFract="0.74033307"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.61311"
                           xFract="0.77502125"
                           y3="5.36064"
                           yFract="0.74016186"
                           z3="3.5865"
                           zFract="0.49520029"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s5;s3;s6;s5;s4s8s10;s10s11;s8s10s11;s5s7s13;s8s13s14;s5s7s10s11s13s15;s7;s3s4s11;;s2s18;s3s18;s8s15s21;s17;s2s6s18s21s22;s15s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26s27;s7s15s16s17s23s25s29;s6s9s22s24s25s30;s19s23s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.705">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20472"
                           xFract="0.99478027"
                           y3="0.01498"
                           yFract="0.00206834"
                           z3="7.1827"
                           zFract="0.9917399"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.01566"
                           xFract="0.96867611"
                           y3="1.73944"
                           yFract="0.24017042"
                           z3="1.80122"
                           zFract="0.24870059"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.93091"
                           xFract="0.26660733"
                           y3="0.00884"
                           yFract="0.00122057"
                           z3="1.94554"
                           zFract="0.26862735"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95228"
                           xFract="0.26955796"
                           y3="1.74367"
                           yFract="0.24075447"
                           z3="0.10054"
                           zFract="0.0138819"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01315"
                           xFract="0.00181567"
                           y3="7.13585"
                           yFract="0.98527116"
                           z3="3.67342"
                           zFract="0.50720163"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13049"
                           xFract="0.98453108"
                           y3="1.98479"
                           yFract="0.27404673"
                           z3="5.52465"
                           zFract="0.76280728"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83127"
                           xFract="0.2528497"
                           y3="7.23103"
                           yFract="0.99841298"
                           z3="5.30433"
                           zFract="0.73238694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6220"
                           xFract="0.22395507"
                           y3="1.92547"
                           yFract="0.26585621"
                           z3="3.54254"
                           zFract="0.48913058"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21584"
                           xFract="0.99631565"
                           y3="3.75402"
                           yFract="0.51833035"
                           z3="7.19576"
                           zFract="0.99354313"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11843"
                           xFract="0.01635203"
                           y3="5.60303"
                           yFract="0.77362947"
                           z3="1.88935"
                           zFract="0.260869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69591"
                           xFract="0.23416008"
                           y3="3.61125"
                           yFract="0.49861761"
                           z3="1.80553"
                           zFract="0.24929569"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80173"
                           xFract="0.24877101"
                           y3="5.42664"
                           yFract="0.7492747"
                           z3="0.07125"
                           zFract="0.00983773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0688"
                           xFract="0.00949945"
                           y3="3.74149"
                           yFract="0.51660029"
                           z3="3.73772"
                           zFract="0.51607975"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03745"
                           xFract="0.00517085"
                           y3="5.41095"
                           yFract="0.74710833"
                           z3="5.52917"
                           zFract="0.76343137"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94324"
                           xFract="0.26830978"
                           y3="3.64563"
                           yFract="0.50336457"
                           z3="5.46989"
                           zFract="0.75524638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.02114"
                           xFract="0.2790657"
                           y3="5.54092"
                           yFract="0.76505373"
                           z3="3.5782"
                           zFract="0.49405428"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60209"
                           xFract="0.49735286"
                           y3="7.1888"
                           yFract="0.99258214"
                           z3="7.11239"
                           zFract="0.98203195"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74566"
                           xFract="0.51717606"
                           y3="1.87169"
                           yFract="0.25843062"
                           z3="1.8289"
                           zFract="0.25252246"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27704"
                           xFract="0.72861892"
                           y3="7.1414"
                           yFract="0.98603746"
                           z3="1.7936"
                           zFract="0.24764847"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3897"
                           xFract="0.74417427"
                           y3="1.65155"
                           yFract="0.22803514"
                           z3="0.0119"
                           zFract="0.00164307"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65055"
                           xFract="0.50404389"
                           y3="0.07942"
                           yFract="0.01096579"
                           z3="3.5558"
                           zFract="0.49096144"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53409"
                           xFract="0.48796386"
                           y3="1.79945"
                           yFract="0.2484562"
                           z3="5.39532"
                           zFract="0.74495024"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41375"
                           xFract="0.74749493"
                           y3="7.20089"
                           yFract="0.99425145"
                           z3="5.53401"
                           zFract="0.76409964"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4194"
                           xFract="0.74827505"
                           y3="1.73779"
                           yFract="0.23994259"
                           z3="3.64631"
                           zFract="0.50345846"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53412"
                           xFract="0.48796801"
                           y3="3.60734"
                           yFract="0.49807774"
                           z3="7.16089"
                           zFract="0.98872852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64706"
                           xFract="0.50356202"
                           y3="5.27846"
                           yFract="0.72881498"
                           z3="1.75515"
                           zFract="0.24233955"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54812"
                           xFract="0.76604786"
                           y3="3.66693"
                           yFract="0.50630554"
                           z3="1.84473"
                           zFract="0.25470817"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41919"
                           xFract="0.74824605"
                           y3="5.45946"
                           yFract="0.75380627"
                           z3="0.09644"
                           zFract="0.0133158"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.46498"
                           xFract="0.47842161"
                           y3="3.63668"
                           yFract="0.50212882"
                           z3="3.52785"
                           zFract="0.48710229"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58337"
                           xFract="0.49476812"
                           y3="5.3029"
                           yFract="0.7321895"
                           z3="5.32201"
                           zFract="0.73482808"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42538"
                           xFract="0.74910073"
                           y3="3.61291"
                           yFract="0.49884681"
                           z3="5.35554"
                           zFract="0.73945768"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62285"
                           xFract="0.77636608"
                           y3="5.36924"
                           yFract="0.74134929"
                           z3="3.58772"
                           zFract="0.49536874"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s5;s3;s6;s5;s4s8s10;s10s11;s8s10s11;s5s7s13;s8s13s14;s5s7s10s11s13s15;s7;s3s4s11;;s2s18;s3s18;s8s15s21;s17;s2s6s18s21s22;s15s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26s27;s7s15s16s17s23s25s29;s6s9s22s24s25s29s30;s19s23s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.706">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20782"
                           xFract="0.9952083"
                           y3="0.00987"
                           yFract="0.00136278"
                           z3="7.18134"
                           zFract="0.99155212"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.01838"
                           xFract="0.96905167"
                           y3="1.74576"
                           yFract="0.24104304"
                           z3="1.79444"
                           zFract="0.24776445"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92414"
                           xFract="0.26567257"
                           y3="0.01768"
                           yFract="0.00244114"
                           z3="1.94776"
                           zFract="0.26893387"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94809"
                           xFract="0.26897943"
                           y3="1.74301"
                           yFract="0.24066334"
                           z3="0.09406"
                           zFract="0.01298719"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00683"
                           xFract="0.00094304"
                           y3="7.14172"
                           yFract="0.98608165"
                           z3="3.67298"
                           zFract="0.50714088"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13896"
                           xFract="0.98570057"
                           y3="1.97836"
                           yFract="0.27315892"
                           z3="5.52185"
                           zFract="0.76242067"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83278"
                           xFract="0.25305819"
                           y3="7.22647"
                           yFract="0.99778337"
                           z3="5.29635"
                           zFract="0.73128512"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61845"
                           xFract="0.22346491"
                           y3="1.93251"
                           yFract="0.26682825"
                           z3="3.54672"
                           zFract="0.48970773"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20316"
                           xFract="0.99456488"
                           y3="3.75572"
                           yFract="0.51856507"
                           z3="7.18648"
                           zFract="0.99226181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11235"
                           xFract="0.01551255"
                           y3="5.60889"
                           yFract="0.77443858"
                           z3="1.88924"
                           zFract="0.26085381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70799"
                           xFract="0.23582801"
                           y3="3.61192"
                           yFract="0.49871012"
                           z3="1.80363"
                           zFract="0.24903335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80178"
                           xFract="0.24877791"
                           y3="5.4324"
                           yFract="0.75007"
                           z3="0.07644"
                           zFract="0.01055433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06937"
                           xFract="0.00957815"
                           y3="3.74147"
                           yFract="0.51659753"
                           z3="3.74774"
                           zFract="0.51746325"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03507"
                           xFract="0.00484223"
                           y3="5.41654"
                           yFract="0.74788016"
                           z3="5.52881"
                           zFract="0.76338166"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94223"
                           xFract="0.26817032"
                           y3="3.64308"
                           yFract="0.50301249"
                           z3="5.46833"
                           zFract="0.75503098"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.03316"
                           xFract="0.28072534"
                           y3="5.53689"
                           yFract="0.76449729"
                           z3="3.57374"
                           zFract="0.49343848"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60232"
                           xFract="0.49738461"
                           y3="7.17146"
                           yFract="0.99018795"
                           z3="7.10713"
                           zFract="0.98130569"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75693"
                           xFract="0.51873214"
                           y3="1.87177"
                           yFract="0.25844167"
                           z3="1.83387"
                           zFract="0.25320869"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27469"
                           xFract="0.72829445"
                           y3="7.13076"
                           yFract="0.98456836"
                           z3="1.79755"
                           zFract="0.24819386"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38674"
                           xFract="0.74376557"
                           y3="1.65626"
                           yFract="0.22868547"
                           z3="0.00533"
                           zFract="0.00073593"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65419"
                           xFract="0.50454648"
                           y3="0.07572"
                           yFract="0.01045492"
                           z3="3.56324"
                           zFract="0.4919887"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5265"
                           xFract="0.48691589"
                           y3="1.81017"
                           yFract="0.24993635"
                           z3="5.39549"
                           zFract="0.74497371"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4142"
                           xFract="0.74755707"
                           y3="7.20446"
                           yFract="0.99474437"
                           z3="5.53141"
                           zFract="0.76374065"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40762"
                           xFract="0.74664854"
                           y3="1.73547"
                           yFract="0.23962226"
                           z3="3.64473"
                           zFract="0.50324031"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53824"
                           xFract="0.48853687"
                           y3="3.61116"
                           yFract="0.49860518"
                           z3="7.16328"
                           zFract="0.98905851"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6493"
                           xFract="0.5038713"
                           y3="5.27743"
                           yFract="0.72867277"
                           z3="1.76611"
                           zFract="0.24385283"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54132"
                           xFract="0.76510896"
                           y3="3.66533"
                           yFract="0.50608462"
                           z3="1.85104"
                           zFract="0.25557941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42132"
                           xFract="0.74854015"
                           y3="5.45725"
                           yFract="0.75350113"
                           z3="0.09962"
                           zFract="0.01375487"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.46965"
                           xFract="0.47906641"
                           y3="3.63333"
                           yFract="0.50166627"
                           z3="3.53437"
                           zFract="0.48800253"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58339"
                           xFract="0.49477088"
                           y3="5.29038"
                           yFract="0.73046082"
                           z3="5.31821"
                           zFract="0.7343034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42269"
                           xFract="0.74872931"
                           y3="3.61102"
                           yFract="0.49858585"
                           z3="5.34964"
                           zFract="0.73864305"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63071"
                           xFract="0.77745134"
                           y3="5.37865"
                           yFract="0.74264856"
                           z3="3.58946"
                           zFract="0.49560899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s5;s3;s6;s5;s4s8s10;s10s11;s8s10s11;s5s7s13;s8s13s14;s5s7s10s11s13s15;s7;s3s4s11;;s2s18;s3s18;s8s15s21;s17;s2s6s18s21s22;s15s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26s27;s7s15s16s17s23s25s29;s6s9s22s24s25s29s30;s19s23s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.707">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21196"
                           xFract="0.99577992"
                           y3="0.00482"
                           yFract="0.00066551"
                           z3="7.18049"
                           zFract="0.99143475"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.02252"
                           xFract="0.9696233"
                           y3="1.75207"
                           yFract="0.24191428"
                           z3="1.78759"
                           zFract="0.24681865"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91682"
                           xFract="0.26466188"
                           y3="0.02737"
                           yFract="0.00377907"
                           z3="1.94852"
                           zFract="0.2690388"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94256"
                           xFract="0.26821589"
                           y3="1.74237"
                           yFract="0.24057497"
                           z3="0.08727"
                           zFract="0.01204967"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00033"
                           xFract="0.00004556"
                           y3="7.1491"
                           yFract="0.98710063"
                           z3="3.67292"
                           zFract="0.5071326"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1487"
                           xFract="0.9870454"
                           y3="1.97053"
                           yFract="0.2720778"
                           z3="5.51866"
                           zFract="0.76198022"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83403"
                           xFract="0.25323078"
                           y3="7.2223"
                           yFract="0.9972076"
                           z3="5.28925"
                           zFract="0.73030479"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61544"
                           xFract="0.22304931"
                           y3="1.93854"
                           yFract="0.26766083"
                           z3="3.55146"
                           zFract="0.4903622"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19052"
                           xFract="0.99281963"
                           y3="3.7563"
                           yFract="0.51864516"
                           z3="7.17814"
                           zFract="0.99111028"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10587"
                           xFract="0.01461783"
                           y3="5.6138"
                           yFract="0.77511652"
                           z3="1.88815"
                           zFract="0.26070331"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72004"
                           xFract="0.23749179"
                           y3="3.61256"
                           yFract="0.49879849"
                           z3="1.80123"
                           zFract="0.24870197"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8020"
                           xFract="0.24880829"
                           y3="5.43874"
                           yFract="0.75094539"
                           z3="0.08124"
                           zFract="0.01121708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07018"
                           xFract="0.00968999"
                           y3="3.74097"
                           yFract="0.51652849"
                           z3="3.75713"
                           zFract="0.51875976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03271"
                           xFract="0.00451638"
                           y3="5.42278"
                           yFract="0.74874174"
                           z3="5.52777"
                           zFract="0.76323806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.93908"
                           xFract="0.26773539"
                           y3="3.64003"
                           yFract="0.50259136"
                           z3="5.46644"
                           zFract="0.75477002"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.0434"
                           xFract="0.28213921"
                           y3="5.53192"
                           yFract="0.76381107"
                           z3="3.56926"
                           zFract="0.49281991"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60203"
                           xFract="0.49734457"
                           y3="7.15368"
                           yFract="0.98773301"
                           z3="7.10256"
                           zFract="0.98067469"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7675"
                           xFract="0.52019158"
                           y3="1.87192"
                           yFract="0.25846238"
                           z3="1.83859"
                           zFract="0.25386039"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27319"
                           xFract="0.72808734"
                           y3="7.1205"
                           yFract="0.98315173"
                           z3="1.80175"
                           zFract="0.24877377"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38336"
                           xFract="0.74329888"
                           y3="1.6625"
                           yFract="0.22954705"
                           z3="7.24098"
                           zFract="0.99978681"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65827"
                           xFract="0.50510982"
                           y3="0.07163"
                           yFract="0.0098902"
                           z3="3.57185"
                           zFract="0.49317752"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.51951"
                           xFract="0.48595075"
                           y3="1.82084"
                           yFract="0.25140959"
                           z3="5.39539"
                           zFract="0.74495991"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41473"
                           xFract="0.74763025"
                           y3="7.20778"
                           yFract="0.99520278"
                           z3="5.52726"
                           zFract="0.76316765"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39621"
                           xFract="0.74507313"
                           y3="1.73367"
                           yFract="0.23937373"
                           z3="3.6435"
                           zFract="0.50307048"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54385"
                           xFract="0.48931146"
                           y3="3.61491"
                           yFract="0.49912296"
                           z3="7.16677"
                           zFract="0.98954039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65143"
                           xFract="0.5041654"
                           y3="5.27702"
                           yFract="0.72861616"
                           z3="1.77719"
                           zFract="0.24538269"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5342"
                           xFract="0.76412588"
                           y3="3.66349"
                           yFract="0.50583056"
                           z3="1.85724"
                           zFract="0.25643546"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42351"
                           xFract="0.74884253"
                           y3="5.45436"
                           yFract="0.7531021"
                           z3="0.10184"
                           zFract="0.0140614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.47579"
                           xFract="0.47991418"
                           y3="3.6290"
                           yFract="0.50106841"
                           z3="3.54126"
                           zFract="0.48895385"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58488"
                           xFract="0.49497661"
                           y3="5.27928"
                           yFract="0.7289282"
                           z3="5.31528"
                           zFract="0.73389885"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41915"
                           xFract="0.74824053"
                           y3="3.60937"
                           yFract="0.49835803"
                           z3="5.34418"
                           zFract="0.73788917"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63658"
                           xFract="0.77826183"
                           y3="5.38876"
                           yFract="0.74404448"
                           z3="3.59175"
                           zFract="0.49592518"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;s1;s5;s3;s6;s5;s4s8s10;s10s11;s8s10s11;s5s7s13;s8s13s14;s5s7s10s11s13s15;s7;s3s4s11;;s1s6;s3s18;s8s15s20s21;s17;s2s6s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s26s27;s7s15s16s17s23s25s29;s6s9s22s24s25s29s30;s19s23s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.708">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21708"
                           xFract="0.99648686"
                           y3="7.24244"
                           yFract="0.9999884"
                           z3="7.18019"
                           zFract="0.99139333"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.02804"
                           xFract="0.97038546"
                           y3="1.75832"
                           yFract="0.24277724"
                           z3="1.78068"
                           zFract="0.24586456"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90903"
                           xFract="0.26358629"
                           y3="0.03787"
                           yFract="0.00522884"
                           z3="1.94791"
                           zFract="0.26895458"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93579"
                           xFract="0.26728113"
                           y3="1.74175"
                           yFract="0.24048937"
                           z3="0.08022"
                           zFract="0.01107625"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23626"
                           xFract="0.99913511"
                           y3="7.15801"
                           yFract="0.98833086"
                           z3="3.67323"
                           zFract="0.5071754"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15959"
                           xFract="0.98854902"
                           y3="1.96136"
                           yFract="0.27081167"
                           z3="5.5151"
                           zFract="0.76148867"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83504"
                           xFract="0.25337023"
                           y3="7.21855"
                           yFract="0.99668983"
                           z3="5.28308"
                           zFract="0.72945288"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61302"
                           xFract="0.22271517"
                           y3="1.94348"
                           yFract="0.26834291"
                           z3="3.55668"
                           zFract="0.49108294"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17802"
                           xFract="0.99109371"
                           y3="3.75574"
                           yFract="0.51856784"
                           z3="7.17083"
                           zFract="0.99010096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09909"
                           xFract="0.01368169"
                           y3="5.61767"
                           yFract="0.77565086"
                           z3="1.88609"
                           zFract="0.26041888"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73198"
                           xFract="0.23914039"
                           y3="3.61316"
                           yFract="0.49888133"
                           z3="1.79832"
                           zFract="0.24830018"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80236"
                           xFract="0.24885799"
                           y3="5.44555"
                           yFract="0.75188567"
                           z3="0.08562"
                           zFract="0.01182185"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07121"
                           xFract="0.00983221"
                           y3="3.74005"
                           yFract="0.51640146"
                           z3="3.76577"
                           zFract="0.51995271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03042"
                           xFract="0.00420019"
                           y3="5.42963"
                           yFract="0.74968754"
                           z3="5.52607"
                           zFract="0.76300334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.93376"
                           xFract="0.26700084"
                           y3="3.63657"
                           yFract="0.50211363"
                           z3="5.46435"
                           zFract="0.75448145"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.05168"
                           xFract="0.28328246"
                           y3="5.52608"
                           yFract="0.76300472"
                           z3="3.56476"
                           zFract="0.49219858"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60121"
                           xFract="0.49723135"
                           y3="7.13565"
                           yFract="0.98524354"
                           z3="7.09868"
                           zFract="0.98013897"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77723"
                           xFract="0.52153503"
                           y3="1.87206"
                           yFract="0.25848171"
                           z3="1.84295"
                           zFract="0.25446239"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27256"
                           xFract="0.72800035"
                           y3="7.1108"
                           yFract="0.98181242"
                           z3="1.8061"
                           zFract="0.24937439"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37959"
                           xFract="0.74277835"
                           y3="1.67015"
                           yFract="0.23060331"
                           z3="7.23385"
                           zFract="0.99880235"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6627"
                           xFract="0.50572149"
                           y3="0.06714"
                           yFract="0.00927025"
                           z3="3.58153"
                           zFract="0.49451407"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.51318"
                           xFract="0.48507675"
                           y3="1.83132"
                           yFract="0.2528566"
                           z3="5.39508"
                           zFract="0.7449171"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41533"
                           xFract="0.74771309"
                           y3="7.21086"
                           yFract="0.99562804"
                           z3="5.52163"
                           zFract="0.76239029"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38532"
                           xFract="0.74356951"
                           y3="1.73241"
                           yFract="0.23919976"
                           z3="3.64265"
                           zFract="0.50295311"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55085"
                           xFract="0.49027797"
                           y3="3.61858"
                           yFract="0.49962969"
                           z3="7.17133"
                           zFract="0.99017"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65345"
                           xFract="0.50444431"
                           y3="5.27724"
                           yFract="0.72864653"
                           z3="1.78829"
                           zFract="0.2469153"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52688"
                           xFract="0.76311518"
                           y3="3.66143"
                           yFract="0.50554613"
                           z3="1.86333"
                           zFract="0.25727633"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42573"
                           xFract="0.74914905"
                           y3="5.45081"
                           yFract="0.75261193"
                           z3="0.10306"
                           zFract="0.01422985"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.4834"
                           xFract="0.48096492"
                           y3="3.62367"
                           yFract="0.50033248"
                           z3="3.54843"
                           zFract="0.48994384"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58784"
                           xFract="0.49538531"
                           y3="5.26972"
                           yFract="0.72760822"
                           z3="5.31329"
                           zFract="0.73362408"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41485"
                           xFract="0.74764681"
                           y3="3.60791"
                           yFract="0.49815644"
                           z3="5.33919"
                           zFract="0.73720018"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.64041"
                           xFract="0.77879065"
                           y3="5.39943"
                           yFract="0.74551772"
                           z3="3.59463"
                           zFract="0.49632283"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3;s6;;s4s8s10;s10s11;s8s10s11;s7s13;s8s13s14;s7s10s11s13s15;s7;s3s4s11;;s6;s3s18;s8s15s20s21;s1s5s17;s2s6s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s29;s6s9s22s24s25s29s30;s5s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.709">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22307"
                           xFract="0.99731392"
                           y3="7.23778"
                           yFract="0.99934498"
                           z3="7.18042"
                           zFract="0.99142509"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.03485"
                           xFract="0.97132574"
                           y3="1.7645"
                           yFract="0.24363054"
                           z3="1.77376"
                           zFract="0.2449091"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90085"
                           xFract="0.26245685"
                           y3="0.04911"
                           yFract="0.00678079"
                           z3="1.9460"
                           zFract="0.26869086"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92788"
                           xFract="0.26618897"
                           y3="1.74113"
                           yFract="0.24040376"
                           z3="0.07296"
                           zFract="0.01007384"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22967"
                           xFract="0.9982252"
                           y3="7.16843"
                           yFract="0.98976959"
                           z3="3.67386"
                           zFract="0.50726239"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1715"
                           xFract="0.99019347"
                           y3="1.95089"
                           yFract="0.26936604"
                           z3="5.51121"
                           zFract="0.76095157"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83581"
                           xFract="0.25347655"
                           y3="7.21524"
                           yFract="0.99623281"
                           z3="5.27787"
                           zFract="0.72873352"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61123"
                           xFract="0.22246802"
                           y3="1.94729"
                           yFract="0.26886897"
                           z3="3.56232"
                           zFract="0.49186168"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16577"
                           xFract="0.98940231"
                           y3="3.75403"
                           yFract="0.51833173"
                           z3="7.1646"
                           zFract="0.98924077"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09212"
                           xFract="0.01271932"
                           y3="5.62043"
                           yFract="0.77603195"
                           z3="1.88311"
                           zFract="0.26000742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74369"
                           xFract="0.24075723"
                           y3="3.61371"
                           yFract="0.49895727"
                           z3="1.79492"
                           zFract="0.24783073"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80282"
                           xFract="0.24892151"
                           y3="5.4527"
                           yFract="0.75287289"
                           z3="0.08956"
                           zFract="0.01236585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07241"
                           xFract="0.0099979"
                           y3="3.73878"
                           yFract="0.51622611"
                           z3="3.77358"
                           zFract="0.52103107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02822"
                           xFract="0.00389643"
                           y3="5.43704"
                           yFract="0.75071066"
                           z3="5.52371"
                           zFract="0.76267749"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.92631"
                           xFract="0.26597219"
                           y3="3.63281"
                           yFract="0.50159447"
                           z3="5.46215"
                           zFract="0.75417769"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.05784"
                           xFract="0.28413299"
                           y3="5.51944"
                           yFract="0.76208791"
                           z3="3.56022"
                           zFract="0.49157172"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5999"
                           xFract="0.49705048"
                           y3="7.11758"
                           yFract="0.98274856"
                           z3="7.0955"
                           zFract="0.97969989"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78598"
                           xFract="0.52274318"
                           y3="1.87215"
                           yFract="0.25849414"
                           z3="1.84686"
                           zFract="0.25500226"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27282"
                           xFract="0.72803625"
                           y3="7.10182"
                           yFract="0.98057252"
                           z3="1.81054"
                           zFract="0.24998744"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37544"
                           xFract="0.74220534"
                           y3="1.6791"
                           yFract="0.23183907"
                           z3="7.2265"
                           zFract="0.99778751"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66739"
                           xFract="0.50636905"
                           y3="0.06227"
                           yFract="0.00859783"
                           z3="3.5922"
                           zFract="0.49598731"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.50757"
                           xFract="0.48430216"
                           y3="1.84146"
                           yFract="0.25425667"
                           z3="5.39458"
                           zFract="0.74484807"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41597"
                           xFract="0.74780146"
                           y3="7.21369"
                           yFract="0.99601879"
                           z3="5.51464"
                           zFract="0.76142516"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37514"
                           xFract="0.74216392"
                           y3="1.73172"
                           yFract="0.23910449"
                           z3="3.64221"
                           zFract="0.50289236"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55915"
                           xFract="0.49142398"
                           y3="3.62213"
                           yFract="0.50011985"
                           z3="7.17693"
                           zFract="0.99094321"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65537"
                           xFract="0.50470941"
                           y3="5.27812"
                           yFract="0.72876804"
                           z3="1.7993"
                           zFract="0.24843549"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51944"
                           xFract="0.76208791"
                           y3="3.65919"
                           yFract="0.50523685"
                           z3="1.8693"
                           zFract="0.25810063"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42793"
                           xFract="0.74945282"
                           y3="5.44666"
                           yFract="0.75203893"
                           z3="0.10325"
                           zFract="0.01425608"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.49242"
                           xFract="0.48221035"
                           y3="3.61731"
                           yFract="0.49945433"
                           z3="3.55581"
                           zFract="0.49096282"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59226"
                           xFract="0.49599559"
                           y3="5.26178"
                           yFract="0.72651192"
                           z3="5.31228"
                           zFract="0.73348462"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40988"
                           xFract="0.74696059"
                           y3="3.60659"
                           yFract="0.49797419"
                           z3="5.33469"
                           zFract="0.73657885"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.64218"
                           xFract="0.77903504"
                           y3="5.41053"
                           yFract="0.74705034"
                           z3="3.5981"
                           zFract="0.49680194"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3;s6;;s4s8s10;s10s11;s8s10s11;s7s13;s8s13s14;s7s10s11s13s15;s7;s3s4s11;;s6;s3s18;s8s15s20s21;s1s5s17;s2s6s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s29;s6s9s22s24s25s29s30;s5s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.710">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22982"
                           xFract="0.99824592"
                           y3="7.23345"
                           yFract="0.99874712"
                           z3="7.18118"
                           zFract="0.99153002"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.04286"
                           xFract="0.97243171"
                           y3="1.77059"
                           yFract="0.2444714"
                           z3="1.76686"
                           zFract="0.24395639"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89239"
                           xFract="0.26128874"
                           y3="0.06102"
                           yFract="0.00842524"
                           z3="1.94292"
                           zFract="0.26826559"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91896"
                           xFract="0.26495735"
                           y3="1.74054"
                           yFract="0.2403223"
                           z3="0.06555"
                           zFract="0.00905071"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22319"
                           xFract="0.99733049"
                           y3="7.18031"
                           yFract="0.9914099"
                           z3="3.67477"
                           zFract="0.50738803"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18428"
                           xFract="0.99195805"
                           y3="1.93921"
                           yFract="0.26775334"
                           z3="5.50702"
                           zFract="0.76037304"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83634"
                           xFract="0.25354973"
                           y3="7.21235"
                           yFract="0.99583377"
                           z3="5.27362"
                           zFract="0.72814671"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61013"
                           xFract="0.22231614"
                           y3="1.94994"
                           yFract="0.26923487"
                           z3="3.56829"
                           zFract="0.49268598"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1539"
                           xFract="0.98776338"
                           y3="3.75116"
                           yFract="0.51793546"
                           z3="7.15946"
                           zFract="0.98853107"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08504"
                           xFract="0.01174176"
                           y3="5.62205"
                           yFract="0.77625563"
                           z3="1.87928"
                           zFract="0.2594786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75509"
                           xFract="0.24233126"
                           y3="3.61418"
                           yFract="0.49902216"
                           z3="1.79106"
                           zFract="0.24729777"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80333"
                           xFract="0.24899193"
                           y3="5.46008"
                           yFract="0.75389188"
                           z3="0.09302"
                           zFract="0.01284359"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0737"
                           xFract="0.01017601"
                           y3="3.73722"
                           yFract="0.51601072"
                           z3="3.78043"
                           zFract="0.52197687"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02615"
                           xFract="0.00361062"
                           y3="5.44495"
                           yFract="0.75180282"
                           z3="5.52071"
                           zFract="0.76226327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91682"
                           xFract="0.26466188"
                           y3="3.62886"
                           yFract="0.50104908"
                           z3="5.45999"
                           zFract="0.75387945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.06178"
                           xFract="0.284677"
                           y3="5.51208"
                           yFract="0.76107169"
                           z3="3.55568"
                           zFract="0.49094487"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59817"
                           xFract="0.49681161"
                           y3="7.09965"
                           yFract="0.9802729"
                           z3="7.09301"
                           zFract="0.97935609"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7936"
                           xFract="0.5237953"
                           y3="1.8721"
                           yFract="0.25848723"
                           z3="1.85021"
                           zFract="0.25546481"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27397"
                           xFract="0.72819503"
                           y3="7.09374"
                           yFract="0.97945689"
                           z3="1.81495"
                           zFract="0.25059634"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37099"
                           xFract="0.74159091"
                           y3="1.68921"
                           yFract="0.23323499"
                           z3="7.21897"
                           zFract="0.99674782"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67223"
                           xFract="0.50703733"
                           y3="0.05702"
                           yFract="0.00787295"
                           z3="3.60373"
                           zFract="0.4975793"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.50271"
                           xFract="0.48363112"
                           y3="1.85111"
                           yFract="0.25558907"
                           z3="5.39395"
                           zFract="0.74476108"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41665"
                           xFract="0.74789535"
                           y3="7.21629"
                           yFract="0.99637778"
                           z3="5.50642"
                           zFract="0.7602902"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36584"
                           xFract="0.74087984"
                           y3="1.73164"
                           yFract="0.23909344"
                           z3="3.64219"
                           zFract="0.5028896"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56861"
                           xFract="0.49273016"
                           y3="3.62556"
                           yFract="0.50059344"
                           z3="7.18348"
                           zFract="0.99184759"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6572"
                           xFract="0.50496208"
                           y3="5.27966"
                           yFract="0.72898067"
                           z3="1.81012"
                           zFract="0.24992944"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51198"
                           xFract="0.76105789"
                           y3="3.65682"
                           yFract="0.50490961"
                           z3="1.87516"
                           zFract="0.25890974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43009"
                           xFract="0.74975105"
                           y3="5.44194"
                           yFract="0.75138722"
                           z3="0.10241"
                           zFract="0.0141401"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.50278"
                           xFract="0.48364079"
                           y3="3.60998"
                           yFract="0.49844226"
                           z3="3.56332"
                           zFract="0.49199975"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59805"
                           xFract="0.49679504"
                           y3="5.25552"
                           yFract="0.72564758"
                           z3="5.31229"
                           zFract="0.73348601"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40438"
                           xFract="0.74620119"
                           y3="3.60535"
                           yFract="0.49780298"
                           z3="5.3307"
                           zFract="0.73602794"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.64189"
                           xFract="0.778995"
                           y3="5.42189"
                           yFract="0.74861885"
                           z3="3.60216"
                           zFract="0.49736252"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3;s6;;s4s8s10;s10s11;s8s10s11;s7s13;s8s13s14;s7s10s11s13s15;s7;s3s4s11;;s6;s3s18;s8s15s20s21;s1s5s17;s2s6s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s29;s6s9s22s24s25s29s30;s5s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.711">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2372"
                           xFract="0.9992649"
                           y3="7.22953"
                           yFract="0.99820587"
                           z3="7.18248"
                           zFract="0.99170952"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.05196"
                           xFract="0.97368818"
                           y3="1.77656"
                           yFract="0.2452957"
                           z3="1.76001"
                           zFract="0.24301059"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88375"
                           xFract="0.26009579"
                           y3="0.07348"
                           yFract="0.01014563"
                           z3="1.93879"
                           zFract="0.26769535"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90916"
                           xFract="0.26360424"
                           y3="1.73998"
                           yFract="0.24024498"
                           z3="0.05805"
                           zFract="0.00801516"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21689"
                           xFract="0.99646063"
                           y3="7.19358"
                           yFract="0.99324213"
                           z3="3.67587"
                           zFract="0.50753991"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19776"
                           xFract="0.99381928"
                           y3="1.92641"
                           yFract="0.265986"
                           z3="5.50259"
                           zFract="0.75976138"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83667"
                           xFract="0.25359529"
                           y3="7.20988"
                           yFract="0.99549273"
                           z3="5.27036"
                           zFract="0.72769659"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.60975"
                           xFract="0.22226367"
                           y3="1.95141"
                           yFract="0.26943784"
                           z3="3.57451"
                           zFract="0.49354479"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14252"
                           xFract="0.98619211"
                           y3="3.74717"
                           yFract="0.51738455"
                           z3="7.15544"
                           zFract="0.98797601"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07795"
                           xFract="0.01076282"
                           y3="5.62249"
                           yFract="0.77631638"
                           z3="1.87469"
                           zFract="0.25884484"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76608"
                           xFract="0.24384869"
                           y3="3.61454"
                           yFract="0.49907187"
                           z3="1.78678"
                           zFract="0.24670681"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80385"
                           xFract="0.24906372"
                           y3="5.46753"
                           yFract="0.75492052"
                           z3="0.09599"
                           zFract="0.01325367"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0750"
                           xFract="0.01035551"
                           y3="3.73545"
                           yFract="0.51576633"
                           z3="3.78624"
                           zFract="0.52277908"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02422"
                           xFract="0.00334414"
                           y3="5.45324"
                           yFract="0.75294745"
                           z3="5.51713"
                           zFract="0.76176896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90543"
                           xFract="0.26308922"
                           y3="3.62487"
                           yFract="0.50049817"
                           z3="5.4580"
                           zFract="0.75360468"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.06341"
                           xFract="0.28490206"
                           y3="5.50409"
                           yFract="0.75996849"
                           z3="3.55116"
                           zFract="0.49032078"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59607"
                           xFract="0.49652165"
                           y3="7.0821"
                           yFract="0.97784971"
                           z3="7.09121"
                           zFract="0.97910756"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79998"
                           xFract="0.5246762"
                           y3="1.87183"
                           yFract="0.25844995"
                           z3="1.85291"
                           zFract="0.25583761"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27599"
                           xFract="0.72847394"
                           y3="7.08669"
                           yFract="0.97848347"
                           z3="1.81924"
                           zFract="0.25118867"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36628"
                           xFract="0.74094059"
                           y3="1.70032"
                           yFract="0.23476898"
                           z3="7.21132"
                           zFract="0.99569156"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67711"
                           xFract="0.50771112"
                           y3="0.0514"
                           yFract="0.00709697"
                           z3="3.61596"
                           zFract="0.49926793"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49863"
                           xFract="0.48306778"
                           y3="1.86014"
                           yFract="0.25683588"
                           z3="5.39326"
                           zFract="0.74466581"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41735"
                           xFract="0.747992"
                           y3="7.21866"
                           yFract="0.99670502"
                           z3="5.49715"
                           zFract="0.75901026"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35756"
                           xFract="0.73973659"
                           y3="1.73216"
                           yFract="0.23916524"
                           z3="3.6426"
                           zFract="0.50294621"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57907"
                           xFract="0.49417441"
                           y3="3.62881"
                           yFract="0.50104218"
                           z3="7.19089"
                           zFract="0.99287072"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65896"
                           xFract="0.50520509"
                           y3="5.28185"
                           yFract="0.72928305"
                           z3="1.82062"
                           zFract="0.25137922"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50462"
                           xFract="0.76004167"
                           y3="3.65435"
                           yFract="0.50456857"
                           z3="1.88088"
                           zFract="0.25969952"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43216"
                           xFract="0.75003687"
                           y3="5.43673"
                           yFract="0.75066786"
                           z3="0.10054"
                           zFract="0.0138819"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.51436"
                           xFract="0.48523968"
                           y3="3.60175"
                           yFract="0.49730591"
                           z3="3.57088"
                           zFract="0.49304359"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60509"
                           xFract="0.49776708"
                           y3="5.25096"
                           yFract="0.72501796"
                           z3="5.3133"
                           zFract="0.73362546"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3985"
                           xFract="0.74538931"
                           y3="3.60414"
                           yFract="0.49763591"
                           z3="5.32725"
                           zFract="0.73555158"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63959"
                           xFract="0.77867743"
                           y3="5.43333"
                           yFract="0.75019841"
                           z3="3.60682"
                           zFract="0.49800594"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3;s6;;s4s8s10;s10s11;s8s10s11;s7s13;s8s13s14;s7s10s11s13s15;s7;s3s4s11;s5;s6;s3s18;s8s15s20s21;s1s5s17;s2s6s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s29;s6s9s20s22s24s25s29s30;s5s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.712">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00253"
                           xFract="0.00034933"
                           y3="7.22611"
                           yFract="0.99773366"
                           z3="7.18428"
                           zFract="0.99195805"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.06201"
                           xFract="0.97507582"
                           y3="1.78239"
                           yFract="0.24610067"
                           z3="1.75326"
                           zFract="0.24207859"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87503"
                           xFract="0.25889179"
                           y3="0.08634"
                           yFract="0.01192126"
                           z3="1.93375"
                           zFract="0.26699946"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89863"
                           xFract="0.26215032"
                           y3="1.7395"
                           yFract="0.2401787"
                           z3="0.0505"
                           zFract="0.00697271"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21088"
                           xFract="0.9956308"
                           y3="7.20812"
                           yFract="0.99524972"
                           z3="3.67708"
                           zFract="0.50770698"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21172"
                           xFract="0.99574679"
                           y3="1.91261"
                           yFract="0.26408059"
                           z3="5.49798"
                           zFract="0.75912486"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8368"
                           xFract="0.25361324"
                           y3="7.20783"
                           yFract="0.99520968"
                           z3="5.26809"
                           zFract="0.72738316"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61016"
                           xFract="0.22232029"
                           y3="1.95169"
                           yFract="0.2694765"
                           z3="3.58085"
                           zFract="0.49442018"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.13174"
                           xFract="0.98470368"
                           y3="3.74207"
                           yFract="0.51668037"
                           z3="7.15252"
                           zFract="0.98757284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07094"
                           xFract="0.00979493"
                           y3="5.62173"
                           yFract="0.77621144"
                           z3="1.86947"
                           zFract="0.2581241"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77658"
                           xFract="0.24529846"
                           y3="3.61478"
                           yFract="0.49910501"
                           z3="1.78212"
                           zFract="0.24606339"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80434"
                           xFract="0.24913138"
                           y3="5.4749"
                           yFract="0.75593812"
                           z3="0.09843"
                           zFract="0.01359057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07621"
                           xFract="0.01052257"
                           y3="3.73354"
                           yFract="0.51550261"
                           z3="3.79092"
                           zFract="0.52342526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02246"
                           xFract="0.00310113"
                           y3="5.46182"
                           yFract="0.75413212"
                           z3="5.51299"
                           zFract="0.76119734"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89237"
                           xFract="0.26128598"
                           y3="3.62099"
                           yFract="0.49996244"
                           z3="5.45629"
                           zFract="0.75336858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.0627"
                           xFract="0.28480403"
                           y3="5.49556"
                           yFract="0.75879072"
                           z3="3.54672"
                           zFract="0.48970773"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59371"
                           xFract="0.4961958"
                           y3="7.06515"
                           yFract="0.97550937"
                           z3="7.09009"
                           zFract="0.97895292"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80499"
                           xFract="0.52536795"
                           y3="1.87128"
                           yFract="0.25837401"
                           z3="1.85488"
                           zFract="0.25610961"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.27886"
                           xFract="0.72887021"
                           y3="7.08084"
                           yFract="0.97767574"
                           z3="1.82332"
                           zFract="0.25175201"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36138"
                           xFract="0.74026403"
                           y3="1.71225"
                           yFract="0.2364162"
                           z3="7.2036"
                           zFract="0.99462563"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6819"
                           xFract="0.5083725"
                           y3="0.04543"
                           yFract="0.00627268"
                           z3="3.62873"
                           zFract="0.50103113"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49536"
                           xFract="0.48261628"
                           y3="1.8684"
                           yFract="0.25797636"
                           z3="5.39256"
                           zFract="0.74456916"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41807"
                           xFract="0.74809141"
                           y3="7.22083"
                           yFract="0.99700464"
                           z3="5.48704"
                           zFract="0.75761433"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35048"
                           xFract="0.73875903"
                           y3="1.73331"
                           yFract="0.23932403"
                           z3="3.64345"
                           zFract="0.50306357"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59034"
                           xFract="0.49573049"
                           y3="3.63188"
                           yFract="0.50146606"
                           z3="7.19905"
                           zFract="0.9939974"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66064"
                           xFract="0.50543705"
                           y3="5.28469"
                           yFract="0.72967518"
                           z3="1.83069"
                           zFract="0.25276961"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49748"
                           xFract="0.75905582"
                           y3="3.65184"
                           yFract="0.50422201"
                           z3="1.88647"
                           zFract="0.26047135"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43411"
                           xFract="0.75030611"
                           y3="5.43113"
                           yFract="0.74989465"
                           z3="0.09767"
                           zFract="0.01348563"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.52702"
                           xFract="0.48698769"
                           y3="3.59271"
                           yFract="0.49605773"
                           z3="3.5784"
                           zFract="0.4940819"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6132"
                           xFract="0.49888685"
                           y3="5.24811"
                           yFract="0.72462445"
                           z3="5.31529"
                           zFract="0.73390023"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39241"
                           xFract="0.74454845"
                           y3="3.60291"
                           yFract="0.49746608"
                           z3="5.32437"
                           zFract="0.73515393"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.63534"
                           xFract="0.77809062"
                           y3="5.44469"
                           yFract="0.75176693"
                           z3="3.61203"
                           zFract="0.49872531"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s1;s3;s6;;s4s8s10;s10s11;s8s11;s1s7s13;s8s13s14;s7s10s11s13s15;s7;s3s4s11;s5;s6;s3s18;s8s15s20s21;s5s17;s2s6s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s29;s6s9s20s22s24s25s29s30;s5s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.713">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01068"
                           xFract="0.00147462"
                           y3="7.22324"
                           yFract="0.99733739"
                           z3="7.18656"
                           zFract="0.99227286"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.07287"
                           xFract="0.97657529"
                           y3="1.78806"
                           yFract="0.24688355"
                           z3="1.74665"
                           zFract="0.24116593"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86635"
                           xFract="0.25769331"
                           y3="0.09944"
                           yFract="0.01373002"
                           z3="1.92796"
                           zFract="0.26620002"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88756"
                           xFract="0.26062185"
                           y3="1.73912"
                           yFract="0.24012623"
                           z3="0.04295"
                           zFract="0.00593025"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20523"
                           xFract="0.99485069"
                           y3="7.22376"
                           yFract="0.99740919"
                           z3="3.6783"
                           zFract="0.50787543"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22597"
                           xFract="0.99771433"
                           y3="1.89797"
                           yFract="0.26205919"
                           z3="5.49325"
                           zFract="0.75847177"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83675"
                           xFract="0.25360634"
                           y3="7.20618"
                           yFract="0.99498186"
                           z3="5.26679"
                           zFract="0.72720367"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61138"
                           xFract="0.22248873"
                           y3="1.95081"
                           yFract="0.26935499"
                           z3="3.58721"
                           zFract="0.49529832"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.12171"
                           xFract="0.9833188"
                           y3="3.73592"
                           yFract="0.51583122"
                           z3="7.15066"
                           zFract="0.98731602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06411"
                           xFract="0.00885189"
                           y3="5.61978"
                           yFract="0.7759422"
                           z3="1.86375"
                           zFract="0.25733432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78651"
                           xFract="0.24666953"
                           y3="3.61486"
                           yFract="0.49911605"
                           z3="1.77717"
                           zFract="0.24537993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80476"
                           xFract="0.24918937"
                           y3="5.48201"
                           yFract="0.75691983"
                           z3="0.10035"
                           zFract="0.01385567"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07723"
                           xFract="0.01066341"
                           y3="3.73157"
                           yFract="0.5152306"
                           z3="3.79439"
                           zFract="0.52390437"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02091"
                           xFract="0.00288712"
                           y3="5.47054"
                           yFract="0.75533612"
                           z3="5.50838"
                           zFract="0.76056082"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87788"
                           xFract="0.2592853"
                           y3="3.61738"
                           yFract="0.499464"
                           z3="5.45498"
                           zFract="0.7531877"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.05967"
                           xFract="0.28438566"
                           y3="5.48662"
                           yFract="0.75755634"
                           z3="3.54244"
                           zFract="0.48911678"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59118"
                           xFract="0.49584648"
                           y3="7.04904"
                           yFract="0.973285"
                           z3="7.08966"
                           zFract="0.97889355"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80854"
                           xFract="0.52585811"
                           y3="1.87036"
                           yFract="0.25824699"
                           z3="1.85606"
                           zFract="0.25627254"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.28253"
                           xFract="0.72937694"
                           y3="7.07631"
                           yFract="0.97705027"
                           z3="1.82707"
                           zFract="0.25226979"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35639"
                           xFract="0.73957504"
                           y3="1.7248"
                           yFract="0.23814902"
                           z3="7.19585"
                           zFract="0.99355556"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68647"
                           xFract="0.50900349"
                           y3="0.03914"
                           yFract="0.00540419"
                           z3="3.64183"
                           zFract="0.50283989"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.4929"
                           xFract="0.48227662"
                           y3="1.87579"
                           yFract="0.25899673"
                           z3="5.39194"
                           zFract="0.74448355"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41878"
                           xFract="0.74818944"
                           y3="7.22282"
                           yFract="0.9972794"
                           z3="5.47635"
                           zFract="0.75613833"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34471"
                           xFract="0.73796235"
                           y3="1.73509"
                           yFract="0.2395698"
                           z3="3.64472"
                           zFract="0.50323893"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60221"
                           xFract="0.49736943"
                           y3="3.63473"
                           yFract="0.50185957"
                           z3="7.20782"
                           zFract="0.9952083"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66226"
                           xFract="0.50566073"
                           y3="5.28815"
                           yFract="0.73015291"
                           z3="1.84025"
                           zFract="0.2540896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49067"
                           xFract="0.75811554"
                           y3="3.64934"
                           yFract="0.50387683"
                           z3="1.8919"
                           zFract="0.26122109"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43592"
                           xFract="0.75055602"
                           y3="5.42523"
                           yFract="0.74908002"
                           z3="0.09384"
                           zFract="0.01295681"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54053"
                           xFract="0.48885306"
                           y3="3.58304"
                           yFract="0.49472256"
                           z3="3.58579"
                           zFract="0.49510226"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62217"
                           xFract="0.50012537"
                           y3="5.24692"
                           yFract="0.72446015"
                           z3="5.31821"
                           zFract="0.7343034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3863"
                           xFract="0.74370482"
                           y3="3.60163"
                           yFract="0.49728934"
                           z3="5.32208"
                           zFract="0.73483774"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62927"
                           xFract="0.77725252"
                           y3="5.45578"
                           yFract="0.75329816"
                           z3="3.61775"
                           zFract="0.49951509"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s1;s3;s6;;s4s8s10;s10s11;s8s11;s1s7s13;s8s13s14;s7s10s11s13s15;s7;s3s4s11;s5;s6s9;s3s18;s8s15s20s21;s5s17;s2s6s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s29;s6s9s20s22s24s25s29s30;s5s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.714">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01896"
                           xFract="0.00261787"
                           y3="7.22099"
                           yFract="0.99702673"
                           z3="7.18928"
                           zFract="0.99264842"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08436"
                           xFract="0.97816176"
                           y3="1.79357"
                           yFract="0.24764433"
                           z3="1.74023"
                           zFract="0.24027949"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85782"
                           xFract="0.25651555"
                           y3="0.11262"
                           yFract="0.01554983"
                           z3="1.92157"
                           zFract="0.26531773"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.87612"
                           xFract="0.25904229"
                           y3="1.73887"
                           yFract="0.24009171"
                           z3="0.03546"
                           zFract="0.00489608"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20001"
                           xFract="0.99412995"
                           y3="7.2403"
                           yFract="0.99969292"
                           z3="3.67941"
                           zFract="0.50802869"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24025"
                           xFract="0.99968602"
                           y3="1.88266"
                           yFract="0.25994529"
                           z3="5.4885"
                           zFract="0.75781592"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83655"
                           xFract="0.25357872"
                           y3="7.2049"
                           yFract="0.99480513"
                           z3="5.26645"
                           zFract="0.72715672"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61346"
                           xFract="0.22277593"
                           y3="1.94882"
                           yFract="0.26908023"
                           z3="3.59344"
                           zFract="0.49615852"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.11252"
                           xFract="0.9820499"
                           y3="3.72879"
                           yFract="0.51484676"
                           z3="7.1498"
                           zFract="0.98719728"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05752"
                           xFract="0.00794198"
                           y3="5.61666"
                           yFract="0.77551141"
                           z3="1.85769"
                           zFract="0.2564976"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79581"
                           xFract="0.24795361"
                           y3="3.61476"
                           yFract="0.49910225"
                           z3="1.77198"
                           zFract="0.24466332"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80506"
                           xFract="0.24923079"
                           y3="5.4887"
                           yFract="0.75784354"
                           z3="0.10173"
                           zFract="0.01404621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07795"
                           xFract="0.01076282"
                           y3="3.7296"
                           yFract="0.5149586"
                           z3="3.79658"
                           zFract="0.52420675"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01956"
                           xFract="0.00270072"
                           y3="5.47928"
                           yFract="0.75654288"
                           z3="5.50337"
                           zFract="0.75986907"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86228"
                           xFract="0.25713135"
                           y3="3.61418"
                           yFract="0.49902216"
                           z3="5.45418"
                           zFract="0.75307724"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.05439"
                           xFract="0.28365664"
                           y3="5.47735"
                           yFract="0.7562764"
                           z3="3.53841"
                           zFract="0.48856034"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5886"
                           xFract="0.49549025"
                           y3="7.03402"
                           yFract="0.97121114"
                           z3="7.08989"
                           zFract="0.9789253"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81056"
                           xFract="0.52613702"
                           y3="1.86901"
                           yFract="0.25806059"
                           z3="1.85639"
                           zFract="0.2563181"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.28694"
                           xFract="0.72998584"
                           y3="7.07319"
                           yFract="0.97661948"
                           z3="1.83041"
                           zFract="0.25273095"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3514"
                           xFract="0.73888606"
                           y3="1.73775"
                           yFract="0.23993707"
                           z3="7.18813"
                           zFract="0.99248963"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69071"
                           xFract="0.50958892"
                           y3="0.03258"
                           yFract="0.00449843"
                           z3="3.65505"
                           zFract="0.50466522"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49123"
                           xFract="0.48204604"
                           y3="1.88221"
                           yFract="0.25988316"
                           z3="5.39147"
                           zFract="0.74441866"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41948"
                           xFract="0.74828609"
                           y3="7.22466"
                           yFract="0.99753346"
                           z3="5.46533"
                           zFract="0.75461676"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34037"
                           xFract="0.73736311"
                           y3="1.73747"
                           yFract="0.23989841"
                           z3="3.64639"
                           zFract="0.50346951"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61448"
                           xFract="0.49906359"
                           y3="3.63734"
                           yFract="0.50221994"
                           z3="7.21705"
                           zFract="0.99648272"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66382"
                           xFract="0.50587613"
                           y3="5.29222"
                           yFract="0.73071487"
                           z3="1.8492"
                           zFract="0.25532535"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4843"
                           xFract="0.75723601"
                           y3="3.64689"
                           yFract="0.50353855"
                           z3="1.89716"
                           zFract="0.26194735"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43756"
                           xFract="0.75078246"
                           y3="5.41915"
                           yFract="0.74824053"
                           z3="0.0891"
                           zFract="0.01230234"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55467"
                           xFract="0.49080542"
                           y3="3.5729"
                           yFract="0.49332249"
                           z3="3.59297"
                           zFract="0.49609363"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63176"
                           xFract="0.50144949"
                           y3="5.24732"
                           yFract="0.72451538"
                           z3="5.32198"
                           zFract="0.73482394"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38035"
                           xFract="0.74288328"
                           y3="3.60024"
                           yFract="0.49709742"
                           z3="5.32039"
                           zFract="0.7346044"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.62154"
                           xFract="0.77618521"
                           y3="5.46641"
                           yFract="0.75476588"
                           z3="3.62392"
                           zFract="0.500367"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s1;s3;s6;;s4s8s10;s10s11;s8s11;s1s7s13;s8s13s14;s7s10s11s13s15;s7;s3s4s11;s5;s6s9;s3s18;s8s15s20s21;s5s17;s2s6s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s29;s6s9s20s22s24s25s29s30;s5s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.715">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02717"
                           xFract="0.00375145"
                           y3="7.21939"
                           yFract="0.99680581"
                           z3="7.19239"
                           zFract="0.99307783"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.0963"
                           xFract="0.97981035"
                           y3="1.79891"
                           yFract="0.24838164"
                           z3="1.73406"
                           zFract="0.23942758"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84954"
                           xFract="0.2553723"
                           y3="0.12567"
                           yFract="0.01735169"
                           z3="1.91474"
                           zFract="0.26437468"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86451"
                           xFract="0.25743926"
                           y3="1.73881"
                           yFract="0.24008343"
                           z3="0.02807"
                           zFract="0.00387572"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19528"
                           xFract="0.99347686"
                           y3="0.01497"
                           yFract="0.00206696"
                           z3="3.6803"
                           zFract="0.50815158"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0118"
                           xFract="0.00162927"
                           y3="1.86688"
                           yFract="0.25776649"
                           z3="5.4838"
                           zFract="0.75716698"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83623"
                           xFract="0.25353454"
                           y3="7.20397"
                           yFract="0.99467672"
                           z3="5.26703"
                           zFract="0.7272368"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.61643"
                           xFract="0.22318601"
                           y3="1.94578"
                           yFract="0.26866048"
                           z3="3.59945"
                           zFract="0.49698834"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.10429"
                           xFract="0.98091356"
                           y3="3.72078"
                           yFract="0.51374079"
                           z3="7.14988"
                           zFract="0.98720833"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05124"
                           xFract="0.00707488"
                           y3="5.61244"
                           yFract="0.77492874"
                           z3="1.85144"
                           zFract="0.25563464"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80441"
                           xFract="0.24914105"
                           y3="3.61446"
                           yFract="0.49906082"
                           z3="1.76665"
                           zFract="0.24392739"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80519"
                           xFract="0.24924874"
                           y3="5.4948"
                           yFract="0.75868578"
                           z3="0.10256"
                           zFract="0.01416081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07828"
                           xFract="0.01080839"
                           y3="3.72769"
                           yFract="0.51469488"
                           z3="3.79746"
                           zFract="0.52432826"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01844"
                           xFract="0.00254607"
                           y3="5.48789"
                           yFract="0.7577317"
                           z3="5.49803"
                           zFract="0.75913176"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8459"
                           xFract="0.25486971"
                           y3="3.61152"
                           yFract="0.49865489"
                           z3="5.45397"
                           zFract="0.75304825"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.04696"
                           xFract="0.28263075"
                           y3="5.46787"
                           yFract="0.75496747"
                           z3="3.5347"
                           zFract="0.48804809"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58609"
                           xFract="0.49514368"
                           y3="7.02029"
                           yFract="0.96931539"
                           z3="7.09076"
                           zFract="0.97904543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.81103"
                           xFract="0.52620192"
                           y3="1.86715"
                           yFract="0.25780377"
                           z3="1.85586"
                           zFract="0.25624492"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29203"
                           xFract="0.73068864"
                           y3="7.07156"
                           yFract="0.97639442"
                           z3="1.83326"
                           zFract="0.25312446"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3465"
                           xFract="0.7382095"
                           y3="1.7509"
                           yFract="0.24175274"
                           z3="7.18051"
                           zFract="0.99143752"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6945"
                           xFract="0.51011222"
                           y3="0.02579"
                           yFract="0.00356091"
                           z3="3.66818"
                           zFract="0.50647813"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49031"
                           xFract="0.48191901"
                           y3="1.88758"
                           yFract="0.26062461"
                           z3="5.39122"
                           zFract="0.74438414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42017"
                           xFract="0.74838137"
                           y3="7.22639"
                           yFract="0.99777232"
                           z3="5.45427"
                           zFract="0.75308967"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33751"
                           xFract="0.73696822"
                           y3="1.7404"
                           yFract="0.24030297"
                           z3="3.64841"
                           zFract="0.50374842"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6269"
                           xFract="0.50077846"
                           y3="3.63969"
                           yFract="0.50254442"
                           z3="7.22657"
                           zFract="0.99779718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66532"
                           xFract="0.50608324"
                           y3="5.29684"
                           yFract="0.73135277"
                           z3="1.85746"
                           zFract="0.25646584"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47849"
                           xFract="0.75643381"
                           y3="3.64453"
                           yFract="0.50321269"
                           z3="1.90222"
                           zFract="0.26264601"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43902"
                           xFract="0.75098405"
                           y3="5.41302"
                           yFract="0.74739414"
                           z3="0.08355"
                           zFract="0.01153603"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56917"
                           xFract="0.49280748"
                           y3="3.56253"
                           yFract="0.49189067"
                           z3="3.59985"
                           zFract="0.49704357"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64172"
                           xFract="0.50282471"
                           y3="5.24922"
                           yFract="0.72477772"
                           z3="5.32649"
                           zFract="0.73544665"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37476"
                           xFract="0.74211145"
                           y3="3.59874"
                           yFract="0.49689031"
                           z3="5.31932"
                           zFract="0.73445666"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.61235"
                           xFract="0.77491631"
                           y3="5.47644"
                           yFract="0.75615076"
                           z3="3.63045"
                           zFract="0.50126862"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s1;s3s6;;;s4s8s10;s10s11;s6s8s11;s1s7s13;s6s8s13s14;s7s10s11s13s15;s7;s3s4s11;;s9;s3s18;s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s29;s9s20s22s24s25s29s30;s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.716">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03515"
                           xFract="0.00485328"
                           y3="7.21847"
                           yFract="0.99667878"
                           z3="7.19585"
                           zFract="0.99355556"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.10852"
                           xFract="0.98149761"
                           y3="1.80407"
                           yFract="0.2490941"
                           z3="1.72817"
                           zFract="0.23861433"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84162"
                           xFract="0.25427876"
                           y3="0.13841"
                           yFract="0.01911074"
                           z3="1.90763"
                           zFract="0.26339298"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85292"
                           xFract="0.25583899"
                           y3="1.73896"
                           yFract="0.24010414"
                           z3="0.02084"
                           zFract="0.00287745"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1911"
                           xFract="0.99289971"
                           y3="0.03253"
                           yFract="0.00449153"
                           z3="3.68086"
                           zFract="0.5082289"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02543"
                           xFract="0.00351121"
                           y3="1.85083"
                           yFract="0.25555041"
                           z3="5.47925"
                           zFract="0.75653874"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83582"
                           xFract="0.25347793"
                           y3="7.20333"
                           yFract="0.99458835"
                           z3="5.26848"
                           zFract="0.72743701"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6203"
                           xFract="0.22372035"
                           y3="1.9418"
                           yFract="0.26811095"
                           z3="3.6051"
                           zFract="0.49776846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.09708"
                           xFract="0.97991805"
                           y3="3.71199"
                           yFract="0.51252712"
                           z3="7.1508"
                           zFract="0.98733535"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04531"
                           xFract="0.00625611"
                           y3="5.60716"
                           yFract="0.77419971"
                           z3="1.84516"
                           zFract="0.25476754"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81228"
                           xFract="0.25022768"
                           y3="3.61393"
                           yFract="0.49898765"
                           z3="1.76126"
                           zFract="0.24318318"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80512"
                           xFract="0.24923908"
                           y3="5.50016"
                           yFract="0.75942586"
                           z3="0.10288"
                           zFract="0.01420499"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07813"
                           xFract="0.01078768"
                           y3="3.72588"
                           yFract="0.51444496"
                           z3="3.79701"
                           zFract="0.52426613"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01755"
                           xFract="0.00242319"
                           y3="5.49623"
                           yFract="0.75888323"
                           z3="5.49243"
                           zFract="0.75835855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8291"
                           xFract="0.25255008"
                           y3="3.60952"
                           yFract="0.49837874"
                           z3="5.45442"
                           zFract="0.75311038"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.03756"
                           xFract="0.28133286"
                           y3="5.45829"
                           yFract="0.75364472"
                           z3="3.53139"
                           zFract="0.48759107"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58378"
                           xFract="0.49482473"
                           y3="7.00808"
                           yFract="0.96762952"
                           z3="7.09224"
                           zFract="0.97924978"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80995"
                           xFract="0.5260528"
                           y3="1.86476"
                           yFract="0.25747378"
                           z3="1.85448"
                           zFract="0.25605438"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.29772"
                           xFract="0.73147428"
                           y3="7.07145"
                           yFract="0.97637923"
                           z3="1.83554"
                           zFract="0.25343927"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34178"
                           xFract="0.73755779"
                           y3="1.76401"
                           yFract="0.24356288"
                           z3="7.17305"
                           zFract="0.99040749"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69774"
                           xFract="0.51055958"
                           y3="0.01885"
                           yFract="0.00260268"
                           z3="3.68099"
                           zFract="0.50824685"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49009"
                           xFract="0.48188863"
                           y3="1.89186"
                           yFract="0.26121557"
                           z3="5.39129"
                           zFract="0.74439381"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42084"
                           xFract="0.74847387"
                           y3="7.22804"
                           yFract="0.99800014"
                           z3="5.44346"
                           zFract="0.7515971"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33618"
                           xFract="0.73678458"
                           y3="1.74385"
                           yFract="0.24077932"
                           z3="3.65071"
                           zFract="0.50406599"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63926"
                           xFract="0.50248505"
                           y3="3.64179"
                           yFract="0.50283437"
                           z3="7.23623"
                           zFract="0.99913097"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66674"
                           xFract="0.5062793"
                           y3="5.30197"
                           yFract="0.73206109"
                           z3="1.86499"
                           zFract="0.25750553"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47333"
                           xFract="0.75572135"
                           y3="3.64232"
                           yFract="0.50290755"
                           z3="1.90704"
                           zFract="0.26331152"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44029"
                           xFract="0.7511594"
                           y3="5.40697"
                           yFract="0.7465588"
                           z3="0.07726"
                           zFract="0.01066755"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58376"
                           xFract="0.49482197"
                           y3="3.55215"
                           yFract="0.49045747"
                           z3="3.60634"
                           zFract="0.49793967"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65177"
                           xFract="0.50421234"
                           y3="5.25247"
                           yFract="0.72522645"
                           z3="5.33163"
                           zFract="0.73615635"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36971"
                           xFract="0.74141418"
                           y3="3.5971"
                           yFract="0.49666387"
                           z3="5.31889"
                           zFract="0.73439729"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.60192"
                           xFract="0.77347621"
                           y3="5.48571"
                           yFract="0.7574307"
                           z3="3.63724"
                           zFract="0.50220614"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s1;s3s6;;;s4s8s10;s10s11;s6s8s11;s1s7s13;s6s8s13s14;s7s10s11s13s15;s7;s3s4s11;;s9;s3s18;s8s15s20s21;s17;s2s5s18s21s22;s15s20s22;s11s12s16s19;s2s18s24s26;s19s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s25s29;s9s20s22s24s25s29s30;s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.717">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04272"
                           xFract="0.0058985"
                           y3="7.21821"
                           yFract="0.99664288"
                           z3="7.19961"
                           zFract="0.99407472"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12082"
                           xFract="0.98319591"
                           y3="1.80905"
                           yFract="0.24978171"
                           z3="1.72262"
                           zFract="0.23784802"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83416"
                           xFract="0.25324873"
                           y3="0.15064"
                           yFract="0.02079938"
                           z3="1.90038"
                           zFract="0.26239195"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84154"
                           xFract="0.25426771"
                           y3="1.73936"
                           yFract="0.24015937"
                           z3="0.0138"
                           zFract="0.00190541"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18748"
                           xFract="0.99239989"
                           y3="0.0502"
                           yFract="0.00693129"
                           z3="3.68099"
                           zFract="0.50824685"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0384"
                           xFract="0.00530202"
                           y3="1.8347"
                           yFract="0.25332329"
                           z3="5.4749"
                           zFract="0.75593812"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83536"
                           xFract="0.25341442"
                           y3="7.20293"
                           yFract="0.99453312"
                           z3="5.27074"
                           zFract="0.72774906"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.62508"
                           xFract="0.22438034"
                           y3="1.93699"
                           yFract="0.26744682"
                           z3="3.61031"
                           zFract="0.49848782"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.09097"
                           xFract="0.97907442"
                           y3="3.70255"
                           yFract="0.51122371"
                           z3="7.15248"
                           zFract="0.98756732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03979"
                           xFract="0.00549394"
                           y3="5.6009"
                           yFract="0.77333537"
                           z3="1.83899"
                           zFract="0.25391562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81938"
                           xFract="0.251208"
                           y3="3.61316"
                           yFract="0.49888133"
                           z3="1.75589"
                           zFract="0.24244172"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80482"
                           xFract="0.24919766"
                           y3="5.50465"
                           yFract="0.76004581"
                           z3="0.10269"
                           zFract="0.01417876"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07743"
                           xFract="0.01069102"
                           y3="3.72419"
                           yFract="0.51421162"
                           z3="3.79523"
                           zFract="0.52402036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01689"
                           xFract="0.00233206"
                           y3="5.50417"
                           yFract="0.75997953"
                           z3="5.48667"
                           zFract="0.75756325"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8122"
                           xFract="0.25021664"
                           y3="3.60826"
                           yFract="0.49820477"
                           z3="5.45556"
                           zFract="0.75326778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.02638"
                           xFract="0.2797892"
                           y3="5.4487"
                           yFract="0.7523206"
                           z3="3.52855"
                           zFract="0.48719894"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58177"
                           xFract="0.4945472"
                           y3="6.99754"
                           yFract="0.96617422"
                           z3="7.09431"
                           zFract="0.97953559"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80737"
                           xFract="0.52569657"
                           y3="1.86179"
                           yFract="0.2570637"
                           z3="1.85228"
                           zFract="0.25575062"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.30393"
                           xFract="0.73233171"
                           y3="7.07286"
                           yFract="0.97657391"
                           z3="1.83721"
                           zFract="0.25366985"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33735"
                           xFract="0.73694613"
                           y3="1.77688"
                           yFract="0.24533988"
                           z3="7.16581"
                           zFract="0.98940784"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70033"
                           xFract="0.51091719"
                           y3="0.01182"
                           yFract="0.00163203"
                           z3="3.69328"
                           zFract="0.50994377"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49049"
                           xFract="0.48194386"
                           y3="1.89501"
                           yFract="0.2616505"
                           z3="5.39172"
                           zFract="0.74445318"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4215"
                           xFract="0.748565"
                           y3="7.22966"
                           yFract="0.99822382"
                           z3="5.43316"
                           zFract="0.75017494"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33636"
                           xFract="0.73680943"
                           y3="1.74773"
                           yFract="0.24131504"
                           z3="3.65324"
                           zFract="0.50441531"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65135"
                           xFract="0.50415435"
                           y3="3.64363"
                           yFract="0.50308843"
                           z3="0.00336"
                           zFract="0.00046393"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66807"
                           xFract="0.50646294"
                           y3="5.30757"
                           yFract="0.7328343"
                           z3="1.87177"
                           zFract="0.25844167"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46888"
                           xFract="0.75510692"
                           y3="3.64027"
                           yFract="0.5026245"
                           z3="1.9116"
                           zFract="0.26394113"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44139"
                           xFract="0.75131128"
                           y3="5.40112"
                           yFract="0.74575107"
                           z3="0.07035"
                           zFract="0.00971346"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59816"
                           xFract="0.49681023"
                           y3="3.54199"
                           yFract="0.48905464"
                           z3="3.61237"
                           zFract="0.49877225"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66165"
                           xFract="0.50557651"
                           y3="5.25692"
                           yFract="0.72584088"
                           z3="5.33727"
                           zFract="0.73693508"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36537"
                           xFract="0.74081494"
                           y3="3.59532"
                           yFract="0.4964181"
                           z3="5.31909"
                           zFract="0.7344249"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.59049"
                           xFract="0.77189803"
                           y3="5.49411"
                           yFract="0.75859051"
                           z3="3.64418"
                           zFract="0.50316437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s1;s3s6;;;s4s8s10;s10s11;s6s8s11;s1s7s13;s6s8s13s14;s7s10s11s13s15;s7;s3s11;;s9;s3s18;s8s15s20s21;s17;s2s5s18s21s22;s4s11s12s18;s11s12s16s19s25;s2s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s9s20s22s24s29s30;s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.718">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04972"
                           xFract="0.00686501"
                           y3="7.21859"
                           yFract="0.99669535"
                           z3="7.20361"
                           zFract="0.99462701"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13302"
                           xFract="0.98488041"
                           y3="1.81387"
                           yFract="0.25044722"
                           z3="1.71746"
                           zFract="0.23713556"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82723"
                           xFract="0.25229188"
                           y3="0.16219"
                           yFract="0.02239413"
                           z3="1.89314"
                           zFract="0.2613923"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83055"
                           xFract="0.25275028"
                           y3="1.74006"
                           yFract="0.24025602"
                           z3="0.0070"
                           zFract="0.00096651"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18445"
                           xFract="0.99198152"
                           y3="0.0677"
                           yFract="0.00934757"
                           z3="3.68059"
                           zFract="0.50819162"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0505"
                           xFract="0.00697271"
                           y3="1.81871"
                           yFract="0.2511155"
                           z3="5.47084"
                           zFract="0.75537755"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83487"
                           xFract="0.25334676"
                           y3="7.20273"
                           yFract="0.99450551"
                           z3="5.27376"
                           zFract="0.72816604"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63076"
                           xFract="0.2251646"
                           y3="1.93149"
                           yFract="0.26668741"
                           z3="3.61498"
                           zFract="0.49913262"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.08598"
                           xFract="0.97838544"
                           y3="3.69258"
                           yFract="0.50984712"
                           z3="7.15482"
                           zFract="0.98789041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03468"
                           xFract="0.00478839"
                           y3="5.59377"
                           yFract="0.77235091"
                           z3="1.83308"
                           zFract="0.25309961"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8257"
                           xFract="0.25208063"
                           y3="3.61217"
                           yFract="0.49874464"
                           z3="1.75061"
                           zFract="0.2417127"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80426"
                           xFract="0.24912033"
                           y3="5.50817"
                           yFract="0.76053183"
                           z3="0.10201"
                           zFract="0.01408487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07614"
                           xFract="0.01051291"
                           y3="3.72263"
                           yFract="0.51399623"
                           z3="3.79215"
                           zFract="0.52359509"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01645"
                           xFract="0.00227131"
                           y3="5.51161"
                           yFract="0.7610068"
                           z3="5.4808"
                           zFract="0.75675276"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79552"
                           xFract="0.24791357"
                           y3="3.60778"
                           yFract="0.49813849"
                           z3="5.4574"
                           zFract="0.75352184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="2.01365"
                           xFract="0.27803153"
                           y3="5.43921"
                           yFract="0.75101028"
                           z3="3.52624"
                           zFract="0.48687999"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58016"
                           xFract="0.49432491"
                           y3="6.98883"
                           yFract="0.9649716"
                           z3="7.09695"
                           zFract="0.9799001"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.80335"
                           xFract="0.52514151"
                           y3="1.85822"
                           yFract="0.25657078"
                           z3="1.84931"
                           zFract="0.25534054"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31057"
                           xFract="0.73324852"
                           y3="7.07575"
                           yFract="0.97697294"
                           z3="1.83821"
                           zFract="0.25380793"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33327"
                           xFract="0.73638279"
                           y3="1.78932"
                           yFract="0.24705752"
                           z3="7.15886"
                           zFract="0.98844823"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70221"
                           xFract="0.51117677"
                           y3="0.00478"
                           yFract="0.00065999"
                           z3="3.70484"
                           zFract="0.5115399"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49145"
                           xFract="0.48207641"
                           y3="1.89704"
                           yFract="0.26193079"
                           z3="5.39259"
                           zFract="0.7445733"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42214"
                           xFract="0.74865337"
                           y3="7.23129"
                           yFract="0.99844888"
                           z3="5.42362"
                           zFract="0.74885772"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3380"
                           xFract="0.73703587"
                           y3="1.75197"
                           yFract="0.24190048"
                           z3="3.65589"
                           zFract="0.50478121"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66296"
                           xFract="0.50575739"
                           y3="3.64521"
                           yFract="0.50330658"
                           z3="0.01287"
                           zFract="0.001777"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6693"
                           xFract="0.50663277"
                           y3="5.31359"
                           yFract="0.7336655"
                           z3="1.87779"
                           zFract="0.25927287"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46522"
                           xFract="0.75460157"
                           y3="3.63843"
                           yFract="0.50237044"
                           z3="1.91586"
                           zFract="0.26452933"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44232"
                           xFract="0.75143969"
                           y3="5.39559"
                           yFract="0.74498752"
                           z3="0.06293"
                           zFract="0.00868896"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6121"
                           xFract="0.49873497"
                           y3="3.53228"
                           yFract="0.48771395"
                           z3="3.61787"
                           zFract="0.49953165"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67115"
                           xFract="0.50688821"
                           y3="5.26241"
                           yFract="0.7265989"
                           z3="5.34328"
                           zFract="0.7377649"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36187"
                           xFract="0.74033169"
                           y3="3.59342"
                           yFract="0.49615576"
                           z3="5.31993"
                           zFract="0.73454089"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5783"
                           xFract="0.77021491"
                           y3="5.50152"
                           yFract="0.75961364"
                           z3="3.65113"
                           zFract="0.50412398"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s1;s3s6;;;s4s8s10;s10s11;s6s8;s1s7s13;s6s8s13s14;s7s10s11s13s15;s7;s3s11;;s9;s3s18;s8s15s20s21;s17;s2s5s18s21s22;s4s11s12s18;s11s12s16s19s25;s2s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s9s20s22s24s29s30;s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.719">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05603"
                           xFract="0.00773625"
                           y3="7.21956"
                           yFract="0.99682928"
                           z3="7.20778"
                           zFract="0.99520278"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14497"
                           xFract="0.98653039"
                           y3="1.81853"
                           yFract="0.25109064"
                           z3="1.71273"
                           zFract="0.23648247"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82089"
                           xFract="0.2514165"
                           y3="0.1729"
                           yFract="0.02387289"
                           z3="1.88601"
                           zFract="0.26040784"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82011"
                           xFract="0.2513088"
                           y3="1.74109"
                           yFract="0.24039824"
                           z3="0.00045"
                           zFract="0.00006213"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18202"
                           xFract="0.99164601"
                           y3="0.08477"
                           yFract="0.01170448"
                           z3="3.67957"
                           zFract="0.50805078"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06157"
                           xFract="0.00850118"
                           y3="1.80303"
                           yFract="0.2489505"
                           z3="5.46712"
                           zFract="0.75486391"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83439"
                           xFract="0.25328049"
                           y3="7.20267"
                           yFract="0.99449722"
                           z3="5.27745"
                           zFract="0.72867553"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.63732"
                           xFract="0.22607036"
                           y3="1.92545"
                           yFract="0.26585345"
                           z3="3.61907"
                           zFract="0.49969734"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.08215"
                           xFract="0.97785661"
                           y3="3.68221"
                           yFract="0.5084153"
                           z3="7.15771"
                           zFract="0.98828944"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03001"
                           xFract="0.00414358"
                           y3="5.58584"
                           yFract="0.77125599"
                           z3="1.82752"
                           zFract="0.25233192"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83124"
                           xFract="0.25284555"
                           y3="3.61094"
                           yFract="0.49857481"
                           z3="1.74549"
                           zFract="0.24100576"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80343"
                           xFract="0.24900573"
                           y3="5.51062"
                           yFract="0.76087011"
                           z3="0.10089"
                           zFract="0.01393023"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07421"
                           xFract="0.01024643"
                           y3="3.72119"
                           yFract="0.5137974"
                           z3="3.78781"
                           zFract="0.52299585"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01624"
                           xFract="0.00224231"
                           y3="5.51846"
                           yFract="0.7619526"
                           z3="5.4749"
                           zFract="0.75593812"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77933"
                           xFract="0.24567816"
                           y3="3.6081"
                           yFract="0.49818268"
                           z3="5.45993"
                           zFract="0.75387116"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9996"
                           xFract="0.27609159"
                           y3="5.42991"
                           yFract="0.7497262"
                           z3="3.5245"
                           zFract="0.48663974"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57902"
                           xFract="0.4941675"
                           y3="6.98201"
                           yFract="0.96402994"
                           z3="7.10014"
                           zFract="0.98034056"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79801"
                           xFract="0.5244042"
                           y3="1.85407"
                           yFract="0.25599777"
                           z3="1.84565"
                           zFract="0.25483519"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.31757"
                           xFract="0.73421503"
                           y3="7.08007"
                           yFract="0.97756942"
                           z3="1.83853"
                           zFract="0.25385211"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32963"
                           xFract="0.7358802"
                           y3="1.80115"
                           yFract="0.24869093"
                           z3="7.15226"
                           zFract="0.98753694"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70331"
                           xFract="0.51132865"
                           y3="7.24036"
                           yFract="0.99970121"
                           z3="3.71552"
                           zFract="0.51301452"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49286"
                           xFract="0.4822711"
                           y3="1.89798"
                           yFract="0.26206057"
                           z3="5.39392"
                           zFract="0.74475694"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4228"
                           xFract="0.7487445"
                           y3="7.23297"
                           yFract="0.99868085"
                           z3="5.41506"
                           zFract="0.74767581"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34103"
                           xFract="0.73745424"
                           y3="1.75649"
                           yFract="0.24252457"
                           z3="3.6586"
                           zFract="0.50515539"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67394"
                           xFract="0.50727343"
                           y3="3.64655"
                           yFract="0.5034916"
                           z3="0.0221"
                           zFract="0.00305142"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67041"
                           xFract="0.50678603"
                           y3="5.31997"
                           yFract="0.73454641"
                           z3="1.88307"
                           zFract="0.2600019"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46234"
                           xFract="0.75420392"
                           y3="3.63679"
                           yFract="0.502144"
                           z3="1.91981"
                           zFract="0.26507472"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44311"
                           xFract="0.75154877"
                           y3="5.39047"
                           yFract="0.74428059"
                           z3="0.05512"
                           zFract="0.00761061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62535"
                           xFract="0.50056444"
                           y3="3.52322"
                           yFract="0.48646301"
                           z3="3.62278"
                           zFract="0.5002096"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68004"
                           xFract="0.50811568"
                           y3="5.26874"
                           yFract="0.72747291"
                           z3="5.34954"
                           zFract="0.73862924"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35932"
                           xFract="0.7399796"
                           y3="3.59142"
                           yFract="0.49587961"
                           z3="5.3214"
                           zFract="0.73474385"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.56561"
                           xFract="0.76846276"
                           y3="5.5079"
                           yFract="0.76049455"
                           z3="3.65797"
                           zFract="0.5050684"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;;s1;s3s6;;;s4s8s10;s10s11;s6s8;s1s7s13;s6s8s13s14;s7s10s11s13s15;s7;s3s11;;s9;s7s16s19;s8s15s20;s17s21;s2s5s18s22;s4s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s29;s9s20s22s24s29s30;s19s21s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.720">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06153"
                           xFract="0.00849566"
                           y3="7.22107"
                           yFract="0.99703777"
                           z3="7.2121"
                           zFract="0.99579925"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15652"
                           xFract="0.98812513"
                           y3="1.82306"
                           yFract="0.25171611"
                           z3="1.70847"
                           zFract="0.23589428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81519"
                           xFract="0.25062948"
                           y3="0.18264"
                           yFract="0.02521773"
                           z3="1.8791"
                           zFract="0.25945375"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81037"
                           xFract="0.24996396"
                           y3="1.74248"
                           yFract="0.24059016"
                           z3="7.23672"
                           zFract="0.99919862"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18017"
                           xFract="0.99139057"
                           y3="0.10116"
                           yFract="0.01396751"
                           z3="3.67785"
                           zFract="0.5078133"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07147"
                           xFract="0.00986811"
                           y3="1.78786"
                           yFract="0.24685593"
                           z3="5.46379"
                           zFract="0.75440413"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83396"
                           xFract="0.25322111"
                           y3="7.20269"
                           yFract="0.99449998"
                           z3="5.28175"
                           zFract="0.72926924"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.64473"
                           xFract="0.22709348"
                           y3="1.91901"
                           yFract="0.26496426"
                           z3="3.62254"
                           zFract="0.50017646"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.07947"
                           xFract="0.97748658"
                           y3="3.67157"
                           yFract="0.5069462"
                           z3="7.16108"
                           zFract="0.98875475"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02576"
                           xFract="0.00355677"
                           y3="5.5772"
                           yFract="0.77006303"
                           z3="1.8224"
                           zFract="0.25162499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83602"
                           xFract="0.25350555"
                           y3="3.60949"
                           yFract="0.4983746"
                           z3="1.74058"
                           zFract="0.24032782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80232"
                           xFract="0.24885247"
                           y3="5.51198"
                           yFract="0.76105789"
                           z3="0.09935"
                           zFract="0.01371759"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07166"
                           xFract="0.00989434"
                           y3="3.71984"
                           yFract="0.513611"
                           z3="3.78229"
                           zFract="0.52223369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01622"
                           xFract="0.00223955"
                           y3="5.52465"
                           yFract="0.76280728"
                           z3="5.46902"
                           zFract="0.75512625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76386"
                           xFract="0.24354217"
                           y3="3.60923"
                           yFract="0.4983387"
                           z3="5.46312"
                           zFract="0.75431162"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.98447"
                           xFract="0.27400254"
                           y3="5.42086"
                           yFract="0.74847664"
                           z3="3.52335"
                           zFract="0.48648096"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57841"
                           xFract="0.49408328"
                           y3="6.97716"
                           yFract="0.96336029"
                           z3="7.10385"
                           zFract="0.98085281"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.79148"
                           xFract="0.52350258"
                           y3="1.84935"
                           yFract="0.25534606"
                           z3="1.84139"
                           zFract="0.254247"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.32486"
                           xFract="0.73522159"
                           y3="7.08573"
                           yFract="0.97835092"
                           z3="1.83818"
                           zFract="0.25380378"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32647"
                           xFract="0.73544389"
                           y3="1.81222"
                           yFract="0.2502194"
                           z3="7.14605"
                           zFract="0.98667951"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70359"
                           xFract="0.51136731"
                           y3="7.23359"
                           yFract="0.99876645"
                           z3="3.72516"
                           zFract="0.51434555"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49464"
                           xFract="0.48251687"
                           y3="1.89786"
                           yFract="0.26204401"
                           z3="5.39576"
                           zFract="0.74501099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42348"
                           xFract="0.74883839"
                           y3="7.23475"
                           yFract="0.99892662"
                           z3="5.40765"
                           zFract="0.74665269"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34534"
                           xFract="0.73804933"
                           y3="1.76119"
                           yFract="0.24317351"
                           z3="3.66126"
                           zFract="0.50552266"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68413"
                           xFract="0.5086804"
                           y3="3.64767"
                           yFract="0.50364624"
                           z3="0.03097"
                           zFract="0.00427613"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67138"
                           xFract="0.50691996"
                           y3="5.32666"
                           yFract="0.73547012"
                           z3="1.88763"
                           zFract="0.26063151"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46028"
                           xFract="0.75391949"
                           y3="3.63538"
                           yFract="0.50194932"
                           z3="1.92342"
                           zFract="0.26557316"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4438"
                           xFract="0.75164404"
                           y3="5.38585"
                           yFract="0.74364269"
                           z3="0.04701"
                           zFract="0.00649083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6377"
                           xFract="0.50226965"
                           y3="3.51498"
                           yFract="0.48532528"
                           z3="3.62707"
                           zFract="0.50080193"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68815"
                           xFract="0.50923545"
                           y3="5.27574"
                           yFract="0.72843942"
                           z3="5.35594"
                           zFract="0.73951291"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3578"
                           xFract="0.73976973"
                           y3="3.58935"
                           yFract="0.4955938"
                           z3="5.32347"
                           zFract="0.73502967"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55264"
                           xFract="0.76667195"
                           y3="5.51319"
                           yFract="0.76122495"
                           z3="3.6646"
                           zFract="0.50598383"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s1;s3s6;;;s8s10;s10s11;s6s8;s1s7s13;s4s6s8s13s14;s7s10s11s13s15;s7;s3s11;;s9;s7s16s19;s4s8s15s20;s17s21;s2s5s18s22;s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s29;s9s20s22s24s29s30;s19s21s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.721">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06615"
                           xFract="0.00913356"
                           y3="7.22304"
                           yFract="0.99730978"
                           z3="7.21651"
                           zFract="0.99640816"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16754"
                           xFract="0.9896467"
                           y3="1.82746"
                           yFract="0.25232364"
                           z3="1.70471"
                           zFract="0.23537513"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81017"
                           xFract="0.24993635"
                           y3="0.19129"
                           yFract="0.02641206"
                           z3="1.87248"
                           zFract="0.2585397"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80143"
                           xFract="0.24872959"
                           y3="1.74424"
                           yFract="0.24083317"
                           z3="7.23076"
                           zFract="0.9983757"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1789"
                           xFract="0.99121522"
                           y3="0.11665"
                           yFract="0.01610626"
                           z3="3.67539"
                           zFract="0.50747364"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08012"
                           xFract="0.01106244"
                           y3="1.77335"
                           yFract="0.24485249"
                           z3="5.46088"
                           zFract="0.75400233"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83359"
                           xFract="0.25317003"
                           y3="7.20273"
                           yFract="0.99450551"
                           z3="5.28658"
                           zFract="0.72993614"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.65297"
                           xFract="0.22823121"
                           y3="1.91232"
                           yFract="0.26404055"
                           z3="3.62538"
                           zFract="0.50056859"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.07792"
                           xFract="0.97727256"
                           y3="3.66078"
                           yFract="0.50545639"
                           z3="7.16482"
                           zFract="0.98927114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02191"
                           xFract="0.00302519"
                           y3="5.56796"
                           yFract="0.76878723"
                           z3="1.8178"
                           zFract="0.25098985"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84005"
                           xFract="0.25406198"
                           y3="3.60784"
                           yFract="0.49814678"
                           z3="1.73595"
                           zFract="0.23968854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80095"
                           xFract="0.24866331"
                           y3="5.51221"
                           yFract="0.76108964"
                           z3="0.09742"
                           zFract="0.01345111"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06847"
                           xFract="0.00945389"
                           y3="3.71854"
                           yFract="0.51343151"
                           z3="3.77566"
                           zFract="0.52131826"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01639"
                           xFract="0.00226302"
                           y3="5.53013"
                           yFract="0.76356392"
                           z3="5.4632"
                           zFract="0.75432266"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74929"
                           xFract="0.24153044"
                           y3="3.61115"
                           yFract="0.4986038"
                           z3="5.46692"
                           zFract="0.7548363"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96849"
                           xFract="0.27179613"
                           y3="5.41213"
                           yFract="0.74727126"
                           z3="3.52278"
                           zFract="0.48640225"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57837"
                           xFract="0.49407776"
                           y3="6.97431"
                           yFract="0.96296678"
                           z3="7.10806"
                           zFract="0.9814341"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.78388"
                           xFract="0.52245322"
                           y3="1.84409"
                           yFract="0.2546198"
                           z3="1.83662"
                           zFract="0.25358839"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.33237"
                           xFract="0.73625852"
                           y3="7.09263"
                           yFract="0.97930362"
                           z3="1.83719"
                           zFract="0.25366709"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32386"
                           xFract="0.73508352"
                           y3="1.82239"
                           yFract="0.25162361"
                           z3="7.14029"
                           zFract="0.9858842"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70302"
                           xFract="0.51128861"
                           y3="7.22707"
                           yFract="0.99786621"
                           z3="3.73366"
                           zFract="0.51551918"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.4967"
                           xFract="0.4828013"
                           y3="1.89676"
                           yFract="0.26189212"
                           z3="5.39812"
                           zFract="0.74533685"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42419"
                           xFract="0.74893642"
                           y3="7.23666"
                           yFract="0.99919034"
                           z3="5.40152"
                           zFract="0.7458063"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3508"
                           xFract="0.73880321"
                           y3="1.7660"
                           yFract="0.24383765"
                           z3="3.66379"
                           zFract="0.50587199"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69342"
                           xFract="0.5099631"
                           y3="3.64859"
                           yFract="0.50377327"
                           z3="0.03939"
                           zFract="0.00543871"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67219"
                           xFract="0.5070318"
                           y3="5.33363"
                           yFract="0.73643249"
                           z3="1.89152"
                           zFract="0.26116862"/>
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                           id="a27"
                           x3="5.4590"
                           xFract="0.75374276"
                           y3="3.63418"
                           yFract="0.50178363"
                           z3="1.92669"
                           zFract="0.26602466"/>
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                           id="a28"
                           x3="5.44444"
                           xFract="0.75173241"
                           y3="5.38178"
                           yFract="0.74308073"
                           z3="0.03871"
                           zFract="0.00534482"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64898"
                           xFract="0.50382712"
                           y3="3.50769"
                           yFract="0.48431873"
                           z3="3.6307"
                           zFract="0.50130314"/>
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                           id="a30"
                           x3="3.69535"
                           xFract="0.51022958"
                           y3="5.28323"
                           yFract="0.72947359"
                           z3="5.3624"
                           zFract="0.74040486"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35735"
                           xFract="0.73970759"
                           y3="3.58723"
                           yFract="0.49530109"
                           z3="5.32613"
                           zFract="0.73539694"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5396"
                           xFract="0.76487147"
                           y3="5.51738"
                           yFract="0.76180348"
                           z3="3.67089"
                           zFract="0.50685231"/>
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                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s1;s3s6;;;s8s10;s10s11;s6s8;s1s7s13;s4s6s8s13s14;s7s10s11s13s15;s7;s3s11;;s9;s7s16s19;s4s8s15s20;s17s21;s2s5s18s22;s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s29;s9s20s22s24s29s30;s19s21s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.722">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06983"
                           xFract="0.00964167"
                           y3="7.22538"
                           yFract="0.99763287"
                           z3="7.22098"
                           zFract="0.99702535"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17794"
                           xFract="0.99108267"
                           y3="1.83176"
                           yFract="0.25291735"
                           z3="1.70149"
                           zFract="0.23493053"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80584"
                           xFract="0.24933849"
                           y3="0.19877"
                           yFract="0.02744485"
                           z3="1.86621"
                           zFract="0.25767398"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7934"
                           xFract="0.24762086"
                           y3="1.74641"
                           yFract="0.24113279"
                           z3="7.2251"
                           zFract="0.99759421"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17816"
                           xFract="0.99111304"
                           y3="0.13107"
                           yFract="0.01809728"
                           z3="3.67213"
                           zFract="0.50702352"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08744"
                           xFract="0.01207314"
                           y3="1.75962"
                           yFract="0.24295674"
                           z3="5.45841"
                           zFract="0.75366129"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83332"
                           xFract="0.25313275"
                           y3="7.20274"
                           yFract="0.99450689"
                           z3="5.2919"
                           zFract="0.73067069"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6620"
                           xFract="0.22947801"
                           y3="1.90553"
                           yFract="0.26310303"
                           z3="3.6276"
                           zFract="0.50087511"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.07745"
                           xFract="0.97720767"
                           y3="3.64997"
                           yFract="0.50396381"
                           z3="7.16886"
                           zFract="0.98982896"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01845"
                           xFract="0.00254745"
                           y3="5.55819"
                           yFract="0.76743826"
                           z3="1.81373"
                           zFract="0.25042789"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84337"
                           xFract="0.25452039"
                           y3="3.60601"
                           yFract="0.4978941"
                           z3="1.73163"
                           zFract="0.23909206"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79932"
                           xFract="0.24843825"
                           y3="5.51134"
                           yFract="0.76096952"
                           z3="0.09515"
                           zFract="0.01313769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06468"
                           xFract="0.00893059"
                           y3="3.71725"
                           yFract="0.51325339"
                           z3="3.76801"
                           zFract="0.520262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01672"
                           xFract="0.00230859"
                           y3="5.53488"
                           yFract="0.76421977"
                           z3="5.45749"
                           zFract="0.75353427"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73576"
                           xFract="0.23966231"
                           y3="3.6138"
                           yFract="0.4989697"
                           z3="5.47125"
                           zFract="0.75543416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95187"
                           xFract="0.26950135"
                           y3="5.40377"
                           yFract="0.74611696"
                           z3="3.52279"
                           zFract="0.48640363"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57889"
                           xFract="0.49414955"
                           y3="6.97343"
                           yFract="0.96284527"
                           z3="7.11277"
                           zFract="0.98208442"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.77535"
                           xFract="0.52127546"
                           y3="1.83834"
                           yFract="0.25382588"
                           z3="1.83143"
                           zFract="0.25287179"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.34007"
                           xFract="0.73732169"
                           y3="7.10065"
                           yFract="0.98041097"
                           z3="1.83557"
                           zFract="0.25344341"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32182"
                           xFract="0.73480185"
                           y3="1.83155"
                           yFract="0.25288836"
                           z3="7.13503"
                           zFract="0.98515794"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70161"
                           xFract="0.51109392"
                           y3="7.2209"
                           yFract="0.9970143"
                           z3="3.74092"
                           zFract="0.51652159"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49897"
                           xFract="0.48311473"
                           y3="1.89474"
                           yFract="0.26161322"
                           z3="5.40099"
                           zFract="0.74573312"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42495"
                           xFract="0.74904136"
                           y3="7.23872"
                           yFract="0.99947477"
                           z3="5.39676"
                           zFract="0.74514907"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35728"
                           xFract="0.73969793"
                           y3="1.77085"
                           yFract="0.2445073"
                           z3="3.66613"
                           zFract="0.50619508"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70172"
                           xFract="0.51110911"
                           y3="3.64935"
                           yFract="0.50387821"
                           z3="0.0473"
                           zFract="0.00653087"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67281"
                           xFract="0.50711741"
                           y3="5.34082"
                           yFract="0.73742524"
                           z3="1.89478"
                           zFract="0.26161874"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45848"
                           xFract="0.75367096"
                           y3="3.6332"
                           yFract="0.50164832"
                           z3="1.92959"
                           zFract="0.26642508"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44506"
                           xFract="0.75181801"
                           y3="5.37831"
                           yFract="0.74260161"
                           z3="0.03032"
                           zFract="0.00418639"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65905"
                           xFract="0.50521752"
                           y3="3.50146"
                           yFract="0.48345853"
                           z3="3.63367"
                           zFract="0.50171321"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70154"
                           xFract="0.51108426"
                           y3="5.29105"
                           yFract="0.73055333"
                           z3="5.36883"
                           zFract="0.74129268"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3580"
                           xFract="0.73979734"
                           y3="3.58512"
                           yFract="0.49500975"
                           z3="5.32936"
                           zFract="0.73584292"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52667"
                           xFract="0.76308618"
                           y3="5.52048"
                           yFract="0.76223151"
                           z3="3.67675"
                           zFract="0.50766142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s1;s3s6;;;s8s10;s10s11;s6s8s10;s1s7s13;s4s6s8s13s14;s7s10s11s13s15;s7;s3s11;;s9;s7s16s19;s4s8s15s20;s17s21;s2s5s18s22;s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s29;s9s20s22s24s29s30;s19s21s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.723">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07252"
                           xFract="0.01001308"
                           y3="7.22803"
                           yFract="0.99799876"
                           z3="7.22548"
                           zFract="0.99764668"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18763"
                           xFract="0.9924206"
                           y3="1.83598"
                           yFract="0.25350002"
                           z3="1.69883"
                           zFract="0.23456325"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80221"
                           xFract="0.24883728"
                           y3="0.2050"
                           yFract="0.02830505"
                           z3="1.86033"
                           zFract="0.25686211"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78635"
                           xFract="0.24664744"
                           y3="1.74898"
                           yFract="0.24148764"
                           z3="7.21975"
                           zFract="0.99685552"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17795"
                           xFract="0.99108405"
                           y3="0.14426"
                           yFract="0.01991847"
                           z3="3.66805"
                           zFract="0.50646018"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09341"
                           xFract="0.01289744"
                           y3="1.7468"
                           yFract="0.24118664"
                           z3="5.45638"
                           zFract="0.753381"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83318"
                           xFract="0.25311342"
                           y3="7.20268"
                           yFract="0.9944986"
                           z3="5.29762"
                           zFract="0.73146047"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67177"
                           xFract="0.23082699"
                           y3="1.89875"
                           yFract="0.26216689"
                           z3="3.62922"
                           zFract="0.50109879"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.07803"
                           xFract="0.97728775"
                           y3="3.63922"
                           yFract="0.50247952"
                           z3="7.17314"
                           zFract="0.99041991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01532"
                           xFract="0.00211528"
                           y3="5.54799"
                           yFract="0.76602991"
                           z3="1.81022"
                           zFract="0.24994325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84605"
                           xFract="0.25489042"
                           y3="3.60402"
                           yFract="0.49761934"
                           z3="1.72764"
                           zFract="0.23854115"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79747"
                           xFract="0.24818282"
                           y3="5.50939"
                           yFract="0.76070028"
                           z3="0.09255"
                           zFract="0.01277869"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06033"
                           xFract="0.00832997"
                           y3="3.71591"
                           yFract="0.51306837"
                           z3="3.75942"
                           zFract="0.51907595"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01719"
                           xFract="0.00237348"
                           y3="5.53889"
                           yFract="0.76477344"
                           z3="5.4519"
                           zFract="0.75276243"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72336"
                           xFract="0.2379502"
                           y3="3.61712"
                           yFract="0.4994281"
                           z3="5.47606"
                           zFract="0.75609829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93481"
                           xFract="0.26714582"
                           y3="5.39582"
                           yFract="0.74501928"
                           z3="3.52335"
                           zFract="0.48648096"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57999"
                           xFract="0.49430143"
                           y3="6.97449"
                           yFract="0.96299163"
                           z3="7.11796"
                           zFract="0.98280102"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.76604"
                           xFract="0.51998999"
                           y3="1.83213"
                           yFract="0.25296844"
                           z3="1.82592"
                           zFract="0.252111"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3479"
                           xFract="0.7384028"
                           y3="7.10968"
                           yFract="0.98165778"
                           z3="1.83336"
                           zFract="0.25313827"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32038"
                           xFract="0.73460302"
                           y3="1.83963"
                           yFract="0.25400399"
                           z3="7.13029"
                           zFract="0.98450347"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69937"
                           xFract="0.51078464"
                           y3="7.21514"
                           yFract="0.996219"
                           z3="3.74688"
                           zFract="0.51734451"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.50138"
                           xFract="0.48344748"
                           y3="1.89188"
                           yFract="0.26121833"
                           z3="5.40436"
                           zFract="0.74619842"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42579"
                           xFract="0.74915734"
                           y3="7.24096"
                           yFract="0.99978405"
                           z3="5.39342"
                           zFract="0.7446879"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36465"
                           xFract="0.74071553"
                           y3="1.77567"
                           yFract="0.24517282"
                           z3="3.66821"
                           zFract="0.50648227"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70898"
                           xFract="0.51211152"
                           y3="3.64997"
                           yFract="0.50396381"
                           z3="0.05466"
                           zFract="0.00754709"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67322"
                           xFract="0.50717402"
                           y3="5.34822"
                           yFract="0.73844698"
                           z3="1.89747"
                           zFract="0.26199016"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45867"
                           xFract="0.75369719"
                           y3="3.63241"
                           yFract="0.50153924"
                           z3="1.93212"
                           zFract="0.2667744"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44572"
                           xFract="0.75190914"
                           y3="5.37547"
                           yFract="0.74220948"
                           z3="0.02192"
                           zFract="0.00302657"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66783"
                           xFract="0.5064298"
                           y3="3.49635"
                           yFract="0.48275297"
                           z3="3.63598"
                           zFract="0.50203216"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70663"
                           xFract="0.51178705"
                           y3="5.29904"
                           yFract="0.73165653"
                           z3="5.37519"
                           zFract="0.74217082"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35973"
                           xFract="0.74003621"
                           y3="3.58305"
                           yFract="0.49472394"
                           z3="5.33311"
                           zFract="0.73636069"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5140"
                           xFract="0.76133679"
                           y3="5.52251"
                           yFract="0.7625118"
                           z3="3.6821"
                           zFract="0.50840011"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s1;s3s6;;;s8s10;s10s11;s6s8s10;s1s7s13;s4s6s8s13s14;s7s10s11s13s15;s7;s3s11;;s9;s7s16s19;s4s8s15s20;s17s21;s2s5s18s22;s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s29;s9s20s22s24s29s30;s19s21s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.724">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0742"
                           xFract="0.01024505"
                           y3="7.23089"
                           yFract="0.99839365"
                           z3="7.22999"
                           zFract="0.99826939"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19657"
                           xFract="0.99365497"
                           y3="1.84012"
                           yFract="0.25407165"
                           z3="1.69676"
                           zFract="0.23427744"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79927"
                           xFract="0.24843135"
                           y3="0.20992"
                           yFract="0.02898437"
                           z3="1.85485"
                           zFract="0.25610547"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78034"
                           xFract="0.24581762"
                           y3="1.75197"
                           yFract="0.24190048"
                           z3="7.21471"
                           zFract="0.99615963"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17823"
                           xFract="0.99112271"
                           y3="0.15608"
                           yFract="0.0215505"
                           z3="3.66313"
                           zFract="0.50578086"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09801"
                           xFract="0.01353258"
                           y3="1.73498"
                           yFract="0.23955461"
                           z3="5.45478"
                           zFract="0.75316009"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83318"
                           xFract="0.25311342"
                           y3="7.2025"
                           yFract="0.99447375"
                           z3="5.30371"
                           zFract="0.73230134"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68224"
                           xFract="0.23227262"
                           y3="1.8921"
                           yFract="0.2612487"
                           z3="3.63028"
                           zFract="0.50124515"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.0796"
                           xFract="0.97750453"
                           y3="3.62864"
                           yFract="0.50101871"
                           z3="7.1776"
                           zFract="0.99103572"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0125"
                           xFract="0.00172592"
                           y3="5.53743"
                           yFract="0.76457185"
                           z3="1.80728"
                           zFract="0.24953732"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84811"
                           xFract="0.25517485"
                           y3="3.6019"
                           yFract="0.49732662"
                           z3="1.72401"
                           zFract="0.23803994"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79542"
                           xFract="0.24789977"
                           y3="5.50641"
                           yFract="0.76028882"
                           z3="0.08965"
                           zFract="0.01237828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05545"
                           xFract="0.00765617"
                           y3="3.71447"
                           yFract="0.51286955"
                           z3="3.7500"
                           zFract="0.51777529"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01777"
                           xFract="0.00245356"
                           y3="5.54218"
                           yFract="0.7652277"
                           z3="5.44644"
                           zFract="0.75200855"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71215"
                           xFract="0.23640239"
                           y3="3.62107"
                           yFract="0.49997349"
                           z3="5.48125"
                           zFract="0.75681489"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91748"
                           xFract="0.26475301"
                           y3="5.38833"
                           yFract="0.74398511"
                           z3="3.52445"
                           zFract="0.48663284"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58162"
                           xFract="0.49452649"
                           y3="6.97743"
                           yFract="0.96339757"
                           z3="7.12362"
                           zFract="0.98358252"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75606"
                           xFract="0.51861202"
                           y3="1.82552"
                           yFract="0.25205578"
                           z3="1.82017"
                           zFract="0.25131708"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.35582"
                           xFract="0.73949634"
                           y3="7.11961"
                           yFract="0.98302884"
                           z3="1.83062"
                           zFract="0.25275995"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31955"
                           xFract="0.73448842"
                           y3="1.84656"
                           yFract="0.25496084"
                           z3="7.12613"
                           zFract="0.98392908"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69631"
                           xFract="0.51036213"
                           y3="7.20984"
                           yFract="0.99548721"
                           z3="3.75152"
                           zFract="0.51798517"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.50388"
                           xFract="0.48379267"
                           y3="1.88828"
                           yFract="0.26072126"
                           z3="5.40819"
                           zFract="0.74672725"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42671"
                           xFract="0.74928437"
                           y3="0.00087"
                           yFract="0.00012012"
                           z3="5.39151"
                           zFract="0.74442418"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37275"
                           xFract="0.74183392"
                           y3="1.78043"
                           yFract="0.24583004"
                           z3="3.66998"
                           zFract="0.50672666"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71516"
                           xFract="0.51296482"
                           y3="3.65048"
                           yFract="0.50403423"
                           z3="0.06145"
                           zFract="0.00848461"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67341"
                           xFract="0.50720025"
                           y3="5.35578"
                           yFract="0.73949082"
                           z3="1.89966"
                           zFract="0.26229254"/>
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                           id="a27"
                           x3="5.4595"
                           xFract="0.75381179"
                           y3="3.63181"
                           yFract="0.5014564"
                           z3="1.93427"
                           zFract="0.26707126"/>
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                           id="a28"
                           x3="5.44646"
                           xFract="0.75201132"
                           y3="5.37328"
                           yFract="0.7419071"
                           z3="0.01358"
                           zFract="0.00187504"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67527"
                           xFract="0.50745707"
                           y3="3.49239"
                           yFract="0.4822062"
                           z3="3.63765"
                           zFract="0.50226275"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71058"
                           xFract="0.51233244"
                           y3="5.30708"
                           yFract="0.73276664"
                           z3="5.38145"
                           zFract="0.74303516"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36253"
                           xFract="0.74042281"
                           y3="3.58107"
                           yFract="0.49445055"
                           z3="5.33735"
                           zFract="0.73694613"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50172"
                           xFract="0.75964125"
                           y3="5.5235"
                           yFract="0.76264849"
                           z3="3.68686"
                           zFract="0.50905734"/>
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                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s1;s3s6;;;s8s10;s10s11;s6s8s10;s1s7s13;s4s6s8s13s14;s7s10s11s13s15;s7;s3s11;;s9;s7s16s19;s4s8s15s20;s5s20;s2s5s18s22s23;s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s19s25s26s27;s8s11s16s18s22s24s26s27;s7s15s16s17s21s29;s9s20s22s24s29s30;s19s21s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.725">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07487"
                           xFract="0.01033756"
                           y3="7.23389"
                           yFract="0.99880787"
                           z3="7.23449"
                           zFract="0.99889072"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20471"
                           xFract="0.99477889"
                           y3="1.84422"
                           yFract="0.25463775"
                           z3="1.69528"
                           zFract="0.23407309"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79702"
                           xFract="0.24812068"
                           y3="0.21348"
                           yFract="0.02947591"
                           z3="1.8498"
                           zFract="0.2554082"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77539"
                           xFract="0.24513415"
                           y3="1.75536"
                           yFract="0.24236854"
                           z3="7.20998"
                           zFract="0.99550654"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17897"
                           xFract="0.99122488"
                           y3="0.16644"
                           yFract="0.02298094"
                           z3="3.65736"
                           zFract="0.50498417"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10127"
                           xFract="0.01398269"
                           y3="1.72423"
                           yFract="0.23807032"
                           z3="5.4536"
                           zFract="0.75299716"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83332"
                           xFract="0.25313275"
                           y3="7.20217"
                           yFract="0.99442819"
                           z3="5.31012"
                           zFract="0.73318639"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69336"
                           xFract="0.23380799"
                           y3="1.88567"
                           yFract="0.26036089"
                           z3="3.63084"
                           zFract="0.50132247"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.08209"
                           xFract="0.97784833"
                           y3="3.61831"
                           yFract="0.49959241"
                           z3="7.18219"
                           zFract="0.99166948"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00995"
                           xFract="0.00137383"
                           y3="5.5266"
                           yFract="0.76307652"
                           z3="1.80487"
                           zFract="0.24920456"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84961"
                           xFract="0.25538196"
                           y3="3.59966"
                           yFract="0.49701734"
                           z3="1.72076"
                           zFract="0.2375912"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79323"
                           xFract="0.24759738"
                           y3="5.50248"
                           yFract="0.75974619"
                           z3="0.08649"
                           zFract="0.01194197"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05012"
                           xFract="0.00692024"
                           y3="3.71286"
                           yFract="0.51264725"
                           z3="3.73983"
                           zFract="0.51637109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01842"
                           xFract="0.00254331"
                           y3="5.54476"
                           yFract="0.76558393"
                           z3="5.44113"
                           zFract="0.75127538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70215"
                           xFract="0.23502166"
                           y3="3.62555"
                           yFract="0.50059206"
                           z3="5.48674"
                           zFract="0.75757291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90004"
                           xFract="0.26234501"
                           y3="5.38132"
                           yFract="0.74301721"
                           z3="3.52605"
                           zFract="0.48685375"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58376"
                           xFract="0.49482197"
                           y3="6.98217"
                           yFract="0.96405203"
                           z3="7.12975"
                           zFract="0.98442891"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74556"
                           xFract="0.51716225"
                           y3="1.81856"
                           yFract="0.25109478"
                           z3="1.81425"
                           zFract="0.25049969"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36381"
                           xFract="0.74059955"
                           y3="7.13032"
                           yFract="0.98450761"
                           z3="1.82738"
                           zFract="0.25231259"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31934"
                           xFract="0.73445942"
                           y3="1.8523"
                           yFract="0.25575338"
                           z3="7.12256"
                           zFract="0.98343616"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69247"
                           xFract="0.50983193"
                           y3="7.20507"
                           yFract="0.9948286"
                           z3="3.75482"
                           zFract="0.51844081"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.50644"
                           xFract="0.48414613"
                           y3="1.88401"
                           yFract="0.26013169"
                           z3="5.41246"
                           zFract="0.74731682"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42773"
                           xFract="0.7494252"
                           y3="0.00351"
                           yFract="0.00048464"
                           z3="5.39101"
                           zFract="0.74435514"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38147"
                           xFract="0.74303792"
                           y3="1.78508"
                           yFract="0.24647209"
                           z3="3.6714"
                           zFract="0.50692272"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72023"
                           xFract="0.51366485"
                           y3="3.65092"
                           yFract="0.50409498"
                           z3="0.06765"
                           zFract="0.00934067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67335"
                           xFract="0.50719197"
                           y3="5.36349"
                           yFract="0.74055536"
                           z3="1.90138"
                           zFract="0.26253002"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46092"
                           xFract="0.75400786"
                           y3="3.63137"
                           yFract="0.50139565"
                           z3="1.93602"
                           zFract="0.26731289"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44734"
                           xFract="0.75213282"
                           y3="5.37172"
                           yFract="0.74169171"
                           z3="0.00537"
                           zFract="0.00074145"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68133"
                           xFract="0.50829379"
                           y3="3.4896"
                           yFract="0.48182098"
                           z3="3.63871"
                           zFract="0.5024091"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71336"
                           xFract="0.51271629"
                           y3="5.31504"
                           yFract="0.73386571"
                           z3="5.38757"
                           zFract="0.74388017"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36633"
                           xFract="0.74094749"
                           y3="3.57923"
                           yFract="0.4941965"
                           z3="5.34204"
                           zFract="0.73759369"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48994"
                           xFract="0.75801475"
                           y3="5.52351"
                           yFract="0.76264987"
                           z3="3.69099"
                           zFract="0.50962758"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s1;s3s6;;;s8s10;s10s11;s6s8s10;s1s7s13;s4s6s8s13s14;s7s10s11s13s14s15;s7;s3s11;;s9;s7s16s19;s4s8s15s20;s5s20s22;s2s5s18s22s23;s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s19s25s26s27;s8s11s16s18s22s24s26s27;s7s15s16s17s21s29;s9s20s22s24s29s30;s19s21s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.726">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07453"
                           xFract="0.01029061"
                           y3="7.23695"
                           yFract="0.99923038"
                           z3="7.23897"
                           zFract="0.99950929"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21204"
                           xFract="0.99579097"
                           y3="1.84827"
                           yFract="0.25519695"
                           z3="1.69442"
                           zFract="0.23395435"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79541"
                           xFract="0.24789838"
                           y3="0.21565"
                           yFract="0.02977553"
                           z3="1.84515"
                           zFract="0.25476616"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77152"
                           xFract="0.24459981"
                           y3="1.75915"
                           yFract="0.24289184"
                           z3="7.20556"
                           zFract="0.99489625"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18016"
                           xFract="0.99138919"
                           y3="0.17526"
                           yFract="0.02419875"
                           z3="3.65077"
                           zFract="0.50407427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.1032"
                           xFract="0.01424918"
                           y3="1.71463"
                           yFract="0.23674481"
                           z3="5.4528"
                           zFract="0.7528867"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83363"
                           xFract="0.25317555"
                           y3="7.20165"
                           yFract="0.99435639"
                           z3="5.31681"
                           zFract="0.7341101"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70508"
                           xFract="0.23542621"
                           y3="1.87954"
                           yFract="0.2595145"
                           z3="3.63095"
                           zFract="0.50133766"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.08544"
                           xFract="0.97831088"
                           y3="3.60833"
                           yFract="0.49821443"
                           z3="7.18687"
                           zFract="0.99231566"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00761"
                           xFract="0.00105074"
                           y3="5.51555"
                           yFract="0.76155081"
                           z3="1.80299"
                           zFract="0.24894498"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8506"
                           xFract="0.25551866"
                           y3="3.59735"
                           yFract="0.49669839"
                           z3="1.71792"
                           zFract="0.23719908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79094"
                           xFract="0.2472812"
                           y3="5.49768"
                           yFract="0.75908344"
                           z3="0.08307"
                           zFract="0.01146976"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04438"
                           xFract="0.0061277"
                           y3="3.71104"
                           yFract="0.51239595"
                           z3="3.72902"
                           zFract="0.51487851"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01912"
                           xFract="0.00263996"
                           y3="5.54666"
                           yFract="0.76584627"
                           z3="5.43598"
                           zFract="0.75056431"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69337"
                           xFract="0.23380937"
                           y3="3.63051"
                           yFract="0.5012769"
                           z3="5.49244"
                           zFract="0.75835993"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88264"
                           xFract="0.25994253"
                           y3="5.3748"
                           yFract="0.74211697"
                           z3="3.5281"
                           zFract="0.4871368"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58635"
                           xFract="0.49517958"
                           y3="6.98863"
                           yFract="0.96494399"
                           z3="7.13634"
                           zFract="0.98533881"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73464"
                           xFract="0.51565449"
                           y3="1.81131"
                           yFract="0.25009375"
                           z3="1.80825"
                           zFract="0.24967125"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37186"
                           xFract="0.74171104"
                           y3="7.14169"
                           yFract="0.98607751"
                           z3="1.8237"
                           zFract="0.25180448"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31975"
                           xFract="0.73451603"
                           y3="1.85685"
                           yFract="0.25638162"
                           z3="7.11964"
                           zFract="0.98303299"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68788"
                           xFract="0.50919817"
                           y3="7.20086"
                           yFract="0.99424731"
                           z3="3.75678"
                           zFract="0.51871143"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.50901"
                           xFract="0.48450098"
                           y3="1.87916"
                           yFract="0.25946203"
                           z3="5.41713"
                           zFract="0.74796162"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42884"
                           xFract="0.74957846"
                           y3="0.00635"
                           yFract="0.00087677"
                           z3="5.39187"
                           zFract="0.74447389"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39066"
                           xFract="0.74430682"
                           y3="1.78959"
                           yFract="0.2470948"
                           z3="3.67244"
                           zFract="0.50706632"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72418"
                           xFract="0.51421024"
                           y3="3.6513"
                           yFract="0.50414745"
                           z3="0.07324"
                           zFract="0.0101125"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67302"
                           xFract="0.5071464"
                           y3="5.37131"
                           yFract="0.7416351"
                           z3="1.90268"
                           zFract="0.26270952"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46283"
                           xFract="0.75427158"
                           y3="3.63109"
                           yFract="0.50135699"
                           z3="1.93736"
                           zFract="0.26749791"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44839"
                           xFract="0.7522778"
                           y3="5.3708"
                           yFract="0.74156468"
                           z3="7.23988"
                           zFract="0.99963493"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68603"
                           xFract="0.50894274"
                           y3="3.48796"
                           yFract="0.48159454"
                           z3="3.6392"
                           zFract="0.50247676"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71496"
                           xFract="0.5129372"
                           y3="5.32283"
                           yFract="0.7349413"
                           z3="5.39356"
                           zFract="0.74470723"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37109"
                           xFract="0.74160472"
                           y3="3.57755"
                           yFract="0.49396454"
                           z3="5.34711"
                           zFract="0.73829372"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47873"
                           xFract="0.75646694"
                           y3="5.52259"
                           yFract="0.76252284"
                           z3="3.69444"
                           zFract="0.51010394"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;s1;s3s6;;;s8s10;s10s11;s6s8s10;s1s7s13;s4s6s8s13s14;s7s10s11s13s14s15;s7;s3s11;;s9;s7s16s19;s4s8s15s20;s5s20s22;s2s5s18s22s23;s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s16s17s21s28s29;s9s20s22s24s28s29s30;s19s21s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.727">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07323"
                           xFract="0.01011112"
                           y3="7.23999"
                           yFract="0.99965012"
                           z3="0.0009"
                           zFract="0.00012427"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21856"
                           xFract="0.99669121"
                           y3="1.85228"
                           yFract="0.25575062"
                           z3="1.6942"
                           zFract="0.23392397"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79444"
                           xFract="0.24776445"
                           y3="0.21641"
                           yFract="0.02988047"
                           z3="1.8409"
                           zFract="0.25417934"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76874"
                           xFract="0.24421597"
                           y3="1.76332"
                           yFract="0.24346761"
                           z3="7.20145"
                           zFract="0.99432877"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18179"
                           xFract="0.99161425"
                           y3="0.18248"
                           yFract="0.02519564"
                           z3="3.64338"
                           zFract="0.50305391"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10388"
                           xFract="0.01434307"
                           y3="1.70621"
                           yFract="0.23558224"
                           z3="5.45234"
                           zFract="0.75282319"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83409"
                           xFract="0.25323906"
                           y3="7.20091"
                           yFract="0.99425421"
                           z3="5.32376"
                           zFract="0.73506971"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71733"
                           xFract="0.23711761"
                           y3="1.87378"
                           yFract="0.2587192"
                           z3="3.63067"
                           zFract="0.50129899"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.08958"
                           xFract="0.9788825"
                           y3="3.59876"
                           yFract="0.49689307"
                           z3="7.19161"
                           zFract="0.99297013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00546"
                           xFract="0.00075388"
                           y3="5.50437"
                           yFract="0.76000715"
                           z3="1.80159"
                           zFract="0.24875168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85112"
                           xFract="0.25559045"
                           y3="3.59499"
                           yFract="0.49637254"
                           z3="1.71551"
                           zFract="0.23686632"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78858"
                           xFract="0.24695534"
                           y3="5.49209"
                           yFract="0.75831161"
                           z3="0.07943"
                           zFract="0.01096717"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0383"
                           xFract="0.00528821"
                           y3="3.70895"
                           yFract="0.51210738"
                           z3="3.71768"
                           zFract="0.51331276"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01983"
                           xFract="0.002738"
                           y3="5.5479"
                           yFract="0.76601748"
                           z3="5.43097"
                           zFract="0.74987256"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6858"
                           xFract="0.23276416"
                           y3="3.63585"
                           yFract="0.50201421"
                           z3="5.49824"
                           zFract="0.75916076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86539"
                           xFract="0.25756076"
                           y3="5.36881"
                           yFract="0.74128991"
                           z3="3.53057"
                           zFract="0.48747785"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58934"
                           xFract="0.49559242"
                           y3="6.99671"
                           yFract="0.96605962"
                           z3="7.14338"
                           zFract="0.98631085"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72343"
                           xFract="0.51410668"
                           y3="1.80383"
                           yFract="0.24906096"
                           z3="1.80222"
                           zFract="0.24883866"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37993"
                           xFract="0.74282529"
                           y3="7.15363"
                           yFract="0.9877261"
                           z3="1.81962"
                           zFract="0.25124114"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32076"
                           xFract="0.73465549"
                           y3="1.86019"
                           yFract="0.25684278"
                           z3="7.11737"
                           zFract="0.98271956"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68259"
                           xFract="0.50846777"
                           y3="7.19725"
                           yFract="0.99374886"
                           z3="3.75744"
                           zFract="0.51880256"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5116"
                           xFract="0.48485859"
                           y3="1.87382"
                           yFract="0.25872472"
                           z3="5.42214"
                           zFract="0.74865337"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43005"
                           xFract="0.74974553"
                           y3="0.00939"
                           yFract="0.00129651"
                           z3="5.3940"
                           zFract="0.74476798"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40019"
                           xFract="0.74562266"
                           y3="1.79394"
                           yFract="0.24769542"
                           z3="3.67306"
                           zFract="0.50715193"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72703"
                           xFract="0.51460375"
                           y3="3.65166"
                           yFract="0.50419716"
                           z3="0.07824"
                           zFract="0.01080286"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67241"
                           xFract="0.50706218"
                           y3="5.37925"
                           yFract="0.7427314"
                           z3="1.90361"
                           zFract="0.26283793"/>
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                           id="a27"
                           x3="5.46515"
                           xFract="0.75459191"
                           y3="3.63093"
                           yFract="0.50133489"
                           z3="1.93827"
                           zFract="0.26762355"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44965"
                           xFract="0.75245177"
                           y3="5.3705"
                           yFract="0.74152326"
                           z3="7.2321"
                           zFract="0.99856072"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68937"
                           xFract="0.5094039"
                           y3="3.48744"
                           yFract="0.48152274"
                           z3="3.63916"
                           zFract="0.50247124"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71538"
                           xFract="0.51299519"
                           y3="5.33037"
                           yFract="0.73598237"
                           z3="5.39939"
                           zFract="0.7455122"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37671"
                           xFract="0.74238069"
                           y3="3.57609"
                           yFract="0.49376295"
                           z3="5.35253"
                           zFract="0.73904208"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46816"
                           xFract="0.75500751"
                           y3="5.52082"
                           yFract="0.76227845"
                           z3="3.69717"
                           zFract="0.51048088"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a12" order="S"/>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
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                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4;;s3s6;;s1;s8s10;s1s10s11;s6s8s10;s7s13;s4s6s8s13s14;s7s10s11s13s14s15;s7;s3s11;;s9;s7s16s19;s4s8s15s20;s5s20s22;s2s5s18s22s23;s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s16s17s21s28s29;s9s20s22s24s28s29s30;s19s21s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.728">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07099"
                           xFract="0.00980183"
                           y3="0.00044"
                           yFract="0.00006075"
                           z3="0.00532"
                           zFract="0.00073455"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22426"
                           xFract="0.99747823"
                           y3="1.85623"
                           yFract="0.25629601"
                           z3="1.69463"
                           zFract="0.23398335"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79404"
                           xFract="0.24770922"
                           y3="0.21574"
                           yFract="0.02978796"
                           z3="1.83703"
                           zFract="0.253645"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76703"
                           xFract="0.24397986"
                           y3="1.76784"
                           yFract="0.2440917"
                           z3="7.19766"
                           zFract="0.99380547"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18384"
                           xFract="0.9918973"
                           y3="0.18806"
                           yFract="0.02596609"
                           z3="3.63523"
                           zFract="0.50192861"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10335"
                           xFract="0.01426989"
                           y3="1.6990"
                           yFract="0.23458673"
                           z3="5.45217"
                           zFract="0.75279971"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83471"
                           xFract="0.25332467"
                           y3="7.19996"
                           yFract="0.99412304"
                           z3="5.33093"
                           zFract="0.73605969"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73006"
                           xFract="0.23887529"
                           y3="1.86842"
                           yFract="0.25797912"
                           z3="3.63008"
                           zFract="0.50121753"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.09445"
                           xFract="0.97955492"
                           y3="3.58967"
                           yFract="0.49563798"
                           z3="7.19637"
                           zFract="0.99362736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00345"
                           xFract="0.00047635"
                           y3="5.49312"
                           yFract="0.75845382"
                           z3="1.80063"
                           zFract="0.24861913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85123"
                           xFract="0.25560564"
                           y3="3.59261"
                           yFract="0.49604392"
                           z3="1.71353"
                           zFract="0.23659293"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78621"
                           xFract="0.24662811"
                           y3="5.48581"
                           yFract="0.7574445"
                           z3="0.0756"
                           zFract="0.01043835"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03195"
                           xFract="0.00441145"
                           y3="3.70653"
                           yFract="0.51177324"
                           z3="3.7059"
                           zFract="0.51168626"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02051"
                           xFract="0.00283189"
                           y3="5.54853"
                           yFract="0.76610447"
                           z3="5.42612"
                           zFract="0.7492029"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67942"
                           xFract="0.23188325"
                           y3="3.64151"
                           yFract="0.50279571"
                           z3="5.50405"
                           zFract="0.75996296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84842"
                           xFract="0.25521766"
                           y3="5.36336"
                           yFract="0.74053741"
                           z3="3.53343"
                           zFract="0.48787274"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59268"
                           xFract="0.49605359"
                           y3="7.00631"
                           yFract="0.96738513"
                           z3="7.15086"
                           zFract="0.98734364"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71205"
                           xFract="0.51253541"
                           y3="1.79618"
                           yFract="0.2480047"
                           z3="1.79621"
                           zFract="0.24800884"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38801"
                           xFract="0.74394092"
                           y3="7.16602"
                           yFract="0.98943683"
                           z3="1.81519"
                           zFract="0.25062948"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32236"
                           xFract="0.7348764"
                           y3="1.86233"
                           yFract="0.25713826"
                           z3="7.11581"
                           zFract="0.98250417"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67668"
                           xFract="0.50765175"
                           y3="7.19427"
                           yFract="0.99333741"
                           z3="3.75681"
                           zFract="0.51871557"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.51418"
                           xFract="0.48521482"
                           y3="1.86806"
                           yFract="0.25792942"
                           z3="5.42742"
                           zFract="0.7493824"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43134"
                           xFract="0.74992365"
                           y3="0.01261"
                           yFract="0.00174111"
                           z3="5.39731"
                           zFract="0.74522501"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40994"
                           xFract="0.74696887"
                           y3="1.79812"
                           yFract="0.24827256"
                           z3="3.67327"
                           zFract="0.50718092"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72881"
                           xFract="0.51484952"
                           y3="3.65202"
                           yFract="0.50424686"
                           z3="0.08263"
                           zFract="0.01140901"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67152"
                           xFract="0.50693929"
                           y3="5.38726"
                           yFract="0.74383737"
                           z3="1.90419"
                           zFract="0.26291801"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46779"
                           xFract="0.75495642"
                           y3="3.63088"
                           yFract="0.50132799"
                           z3="1.93872"
                           zFract="0.26768569"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45114"
                           xFract="0.7526575"
                           y3="5.3708"
                           yFract="0.74156468"
                           z3="7.22462"
                           zFract="0.99752793"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69143"
                           xFract="0.50968834"
                           y3="3.4880"
                           yFract="0.48160006"
                           z3="3.63867"
                           zFract="0.50240358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71463"
                           xFract="0.51289164"
                           y3="5.33758"
                           yFract="0.73697788"
                           z3="5.40508"
                           zFract="0.74629784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38312"
                           xFract="0.74326575"
                           y3="3.57486"
                           yFract="0.49359312"
                           z3="5.35822"
                           zFract="0.73982772"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45827"
                           xFract="0.75364196"
                           y3="5.51826"
                           yFract="0.76192499"
                           z3="3.69918"
                           zFract="0.5107584"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s4;;s3s6;;;s8s10;s10s11;s6s8s10;s7s13;s4s6s8s13s14;s7s10s11s13s14s15;s7;s3s11;;s9;s7s16s19;s4s8s15s20;s5s20s22;s2s5s18s22s23;s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s16s17s21s28s29;s9s20s22s24s28s29s30;s19s21s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.729">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06786"
                           xFract="0.00936966"
                           y3="0.00328"
                           yFract="0.00045288"
                           z3="0.00969"
                           zFract="0.00133793"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22917"
                           xFract="0.99815617"
                           y3="1.86011"
                           yFract="0.25683173"
                           z3="1.69572"
                           zFract="0.23413385"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79418"
                           xFract="0.24772855"
                           y3="0.21364"
                           yFract="0.029498"
                           z3="1.83352"
                           zFract="0.25316036"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76638"
                           xFract="0.24389011"
                           y3="1.77267"
                           yFract="0.2447586"
                           z3="7.19419"
                           zFract="0.99332636"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18629"
                           xFract="0.99223558"
                           y3="0.19199"
                           yFract="0.02650871"
                           z3="3.62637"
                           zFract="0.50070528"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.1017"
                           xFract="0.01404207"
                           y3="1.69301"
                           yFract="0.23375967"
                           z3="5.45224"
                           zFract="0.75280938"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83546"
                           xFract="0.25342822"
                           y3="7.19877"
                           yFract="0.99395874"
                           z3="5.33831"
                           zFract="0.73707868"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74318"
                           xFract="0.24068681"
                           y3="1.8635"
                           yFract="0.2572998"
                           z3="3.62924"
                           zFract="0.50110155"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.09999"
                           xFract="0.98031984"
                           y3="3.58114"
                           yFract="0.49446022"
                           z3="7.20113"
                           zFract="0.99428459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00156"
                           xFract="0.00021539"
                           y3="5.48187"
                           yFract="0.75690049"
                           z3="1.80007"
                           zFract="0.24854181"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85096"
                           xFract="0.25556836"
                           y3="3.59024"
                           yFract="0.49571669"
                           z3="1.71201"
                           zFract="0.23638306"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78387"
                           xFract="0.24630502"
                           y3="5.47896"
                           yFract="0.7564987"
                           z3="0.07159"
                           zFract="0.00988468"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02538"
                           xFract="0.0035043"
                           y3="3.70372"
                           yFract="0.51138526"
                           z3="3.69381"
                           zFract="0.51001695"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02114"
                           xFract="0.00291887"
                           y3="5.54857"
                           yFract="0.76610999"
                           z3="5.42142"
                           zFract="0.74855396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67421"
                           xFract="0.23116389"
                           y3="3.6474"
                           yFract="0.50360896"
                           z3="5.50978"
                           zFract="0.76075412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83182"
                           xFract="0.25292564"
                           y3="5.35848"
                           yFract="0.73986362"
                           z3="3.53664"
                           zFract="0.48831595"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59629"
                           xFract="0.49655203"
                           y3="7.01731"
                           yFract="0.96890393"
                           z3="7.15876"
                           zFract="0.98843442"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70058"
                           xFract="0.51095171"
                           y3="1.78842"
                           yFract="0.24693325"
                           z3="1.79029"
                           zFract="0.24719145"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39608"
                           xFract="0.74505518"
                           y3="7.17876"
                           yFract="0.99119589"
                           z3="1.81048"
                           zFract="0.24997915"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32454"
                           xFract="0.73517741"
                           y3="1.86329"
                           yFract="0.25727081"
                           z3="7.11499"
                           zFract="0.98239095"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6702"
                           xFract="0.50675704"
                           y3="7.19193"
                           yFract="0.99301431"
                           z3="3.75495"
                           zFract="0.51845876"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.51678"
                           xFract="0.48557381"
                           y3="1.86197"
                           yFract="0.25708855"
                           z3="5.43291"
                           zFract="0.75014042"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4327"
                           xFract="0.75011143"
                           y3="0.01598"
                           yFract="0.00220641"
                           z3="5.40168"
                           zFract="0.74582839"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41978"
                           xFract="0.74832752"
                           y3="1.80213"
                           yFract="0.24882624"
                           z3="3.67307"
                           zFract="0.50715331"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72957"
                           xFract="0.51495446"
                           y3="3.65239"
                           yFract="0.50429795"
                           z3="0.08644"
                           zFract="0.01193507"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67034"
                           xFract="0.50677637"
                           y3="5.39534"
                           yFract="0.744953"
                           z3="1.90444"
                           zFract="0.26295253"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47064"
                           xFract="0.75534993"
                           y3="3.63092"
                           yFract="0.50133351"
                           z3="1.93871"
                           zFract="0.2676843"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45287"
                           xFract="0.75289637"
                           y3="5.37168"
                           yFract="0.74168619"
                           z3="7.21747"
                           zFract="0.99654071"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69224"
                           xFract="0.50980017"
                           y3="3.48958"
                           yFract="0.48181822"
                           z3="3.63776"
                           zFract="0.50227794"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71275"
                           xFract="0.51263206"
                           y3="5.34442"
                           yFract="0.7379223"
                           z3="5.41063"
                           zFract="0.74706415"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39022"
                           xFract="0.74424607"
                           y3="3.5739"
                           yFract="0.49346057"
                           z3="5.36414"
                           zFract="0.74064511"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44909"
                           xFract="0.75237445"
                           y3="5.51501"
                           yFract="0.76147625"
                           z3="3.70048"
                           zFract="0.5109379"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s4;;s3s6;;;s8s10;s10s11;s6s8s10;s7s13;s4s6s8s13s14;s7s10s11s13s14s15;s7;s3s8s11;;s9;s7s16s19;s4s8s15s20;s5s20s22;s2s5s18s22s23;s11s12s18;s11s12s16s19s21s25;s2s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s16s17s21s28s29;s9s20s22s24s28s29s30;s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.730">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06391"
                           xFract="0.00882427"
                           y3="0.00595"
                           yFract="0.00082154"
                           z3="0.01401"
                           zFract="0.00193441"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23333"
                           xFract="0.99873055"
                           y3="1.86389"
                           yFract="0.25735365"
                           z3="1.69747"
                           zFract="0.23437547"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7948"
                           xFract="0.24781416"
                           y3="0.2101"
                           yFract="0.02900922"
                           z3="1.83034"
                           zFract="0.25272129"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76675"
                           xFract="0.2439412"
                           y3="1.77778"
                           yFract="0.24546415"
                           z3="7.19103"
                           zFract="0.99289005"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18915"
                           xFract="0.99263047"
                           y3="0.19425"
                           yFract="0.02682076"
                           z3="3.61689"
                           zFract="0.49939634"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09901"
                           xFract="0.01367065"
                           y3="1.68826"
                           yFract="0.23310382"
                           z3="5.4525"
                           zFract="0.75284528"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83634"
                           xFract="0.25354973"
                           y3="7.19735"
                           yFract="0.99376267"
                           z3="5.34586"
                           zFract="0.73812113"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75662"
                           xFract="0.24254252"
                           y3="1.85904"
                           yFract="0.256684"
                           z3="3.62821"
                           zFract="0.50095933"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.10612"
                           xFract="0.98116623"
                           y3="3.57321"
                           yFract="0.4933653"
                           z3="7.20586"
                           zFract="0.99493768"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24227"
                           xFract="0.99996493"
                           y3="5.47069"
                           yFract="0.75535683"
                           z3="1.79985"
                           zFract="0.24851143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85037"
                           xFract="0.2554869"
                           y3="3.5879"
                           yFract="0.49539359"
                           z3="1.71096"
                           zFract="0.23623808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78161"
                           xFract="0.24599297"
                           y3="5.47165"
                           yFract="0.75548938"
                           z3="0.06743"
                           zFract="0.00931029"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01868"
                           xFract="0.00257921"
                           y3="3.70051"
                           yFract="0.51094204"
                           z3="3.68149"
                           zFract="0.50831589"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02167"
                           xFract="0.00299205"
                           y3="5.54807"
                           yFract="0.76604095"
                           z3="5.41688"
                           zFract="0.7479271"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67014"
                           xFract="0.23060193"
                           y3="3.65345"
                           yFract="0.50444431"
                           z3="5.51532"
                           zFract="0.76151905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8157"
                           xFract="0.25069989"
                           y3="5.35417"
                           yFract="0.73926852"
                           z3="3.54016"
                           zFract="0.48880197"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60013"
                           xFract="0.49708223"
                           y3="7.02959"
                           yFract="0.97059948"
                           z3="7.16705"
                           zFract="0.98957905"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68914"
                           xFract="0.50937215"
                           y3="1.78064"
                           yFract="0.24585904"
                           z3="1.78449"
                           zFract="0.24639062"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40413"
                           xFract="0.74616667"
                           y3="7.19176"
                           yFract="0.99299084"
                           z3="1.80552"
                           zFract="0.24929431"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32727"
                           xFract="0.73555435"
                           y3="1.86311"
                           yFract="0.25724595"
                           z3="7.11492"
                           zFract="0.98238128"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66322"
                           xFract="0.50579328"
                           y3="7.19024"
                           yFract="0.99278097"
                           z3="3.75191"
                           zFract="0.51803902"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5194"
                           xFract="0.48593557"
                           y3="1.85565"
                           yFract="0.25621593"
                           z3="5.43855"
                           zFract="0.75091915"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43412"
                           xFract="0.75030749"
                           y3="0.01945"
                           yFract="0.00268553"
                           z3="5.40698"
                           zFract="0.74656018"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42959"
                           xFract="0.74968202"
                           y3="1.80595"
                           yFract="0.24935368"
                           z3="3.67246"
                           zFract="0.50706908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72934"
                           xFract="0.5149227"
                           y3="3.65278"
                           yFract="0.5043518"
                           z3="0.08966"
                           zFract="0.01237966"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66887"
                           xFract="0.5065734"
                           y3="5.40346"
                           yFract="0.74607416"
                           z3="1.90439"
                           zFract="0.26294563"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47361"
                           xFract="0.75576001"
                           y3="3.63104"
                           yFract="0.50135008"
                           z3="1.93819"
                           zFract="0.26761251"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45487"
                           xFract="0.75317251"
                           y3="5.37311"
                           yFract="0.74188363"
                           z3="7.21071"
                           zFract="0.99560733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6919"
                           xFract="0.50975323"
                           y3="3.49212"
                           yFract="0.48216892"
                           z3="3.6365"
                           zFract="0.50210396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70977"
                           xFract="0.5122206"
                           y3="5.35085"
                           yFract="0.73881012"
                           z3="5.41605"
                           zFract="0.7478125"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39793"
                           xFract="0.74531061"
                           y3="3.57323"
                           yFract="0.49336806"
                           z3="5.37021"
                           zFract="0.74148322"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44063"
                           xFract="0.75120635"
                           y3="5.51115"
                           yFract="0.76094328"
                           z3="3.70107"
                           zFract="0.51101936"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s4;;s3s6;;;s8;s11;s6s8;s7s13;s4s6s8s13s14;s7s11s13s14s15;s7;s3s8s11;s10;s9;s7s16s19;s4s8s15s20;s5s20s22;s2s5s18s22s23;s11s12s18;s11s12s16s19s21s25;s2s10s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s16s17s21s28s29;s9s20s22s24s28s29s30;s10s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.731">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05921"
                           xFract="0.00817533"
                           y3="0.0084"
                           yFract="0.00115982"
                           z3="0.01828"
                           zFract="0.00252398"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23678"
                           xFract="0.99920691"
                           y3="1.86755"
                           yFract="0.257859"
                           z3="1.69989"
                           zFract="0.23470961"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79584"
                           xFract="0.24795776"
                           y3="0.20514"
                           yFract="0.02832438"
                           z3="1.82746"
                           zFract="0.25232364"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76808"
                           xFract="0.24412484"
                           y3="1.7831"
                           yFract="0.2461987"
                           z3="7.18821"
                           zFract="0.99250068"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19239"
                           xFract="0.99307783"
                           y3="0.19485"
                           yFract="0.0269036"
                           z3="3.60687"
                           zFract="0.49801285"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09537"
                           xFract="0.01316806"
                           y3="1.68472"
                           yFract="0.23261504"
                           z3="5.45288"
                           zFract="0.75289775"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83732"
                           xFract="0.25368504"
                           y3="7.19571"
                           yFract="0.99353623"
                           z3="5.35356"
                           zFract="0.7391843"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7703"
                           xFract="0.24443136"
                           y3="1.85505"
                           yFract="0.25613308"
                           z3="3.62706"
                           zFract="0.50080055"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.11277"
                           xFract="0.98208442"
                           y3="3.56596"
                           yFract="0.49236426"
                           z3="7.21054"
                           zFract="0.99558386"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24052"
                           xFract="0.9997233"
                           y3="5.45966"
                           yFract="0.75383388"
                           z3="1.79992"
                           zFract="0.2485211"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84949"
                           xFract="0.25536539"
                           y3="3.58563"
                           yFract="0.49508017"
                           z3="1.71039"
                           zFract="0.23615938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77946"
                           xFract="0.24569611"
                           y3="5.46398"
                           yFract="0.75443036"
                           z3="0.06316"
                           zFract="0.00872072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01193"
                           xFract="0.00164722"
                           y3="3.69683"
                           yFract="0.51043393"
                           z3="3.66909"
                           zFract="0.50660378"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02207"
                           xFract="0.00304728"
                           y3="5.54707"
                           yFract="0.76590288"
                           z3="5.41249"
                           zFract="0.74732096"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66717"
                           xFract="0.23019185"
                           y3="3.65958"
                           yFract="0.5052907"
                           z3="5.52058"
                           zFract="0.76224532"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80015"
                           xFract="0.24855285"
                           y3="5.35047"
                           yFract="0.73875765"
                           z3="3.54396"
                           zFract="0.48932665"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60412"
                           xFract="0.49763315"
                           y3="7.04303"
                           yFract="0.97245518"
                           z3="7.17568"
                           zFract="0.99077062"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67782"
                           xFract="0.50780916"
                           y3="1.7729"
                           yFract="0.24479035"
                           z3="1.77886"
                           zFract="0.24561327"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41213"
                           xFract="0.74727126"
                           y3="7.20491"
                           yFract="0.99480651"
                           z3="1.80037"
                           zFract="0.24858323"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33052"
                           xFract="0.73600308"
                           y3="1.86183"
                           yFract="0.25706922"
                           z3="7.11563"
                           zFract="0.98247931"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65584"
                           xFract="0.5047743"
                           y3="7.18921"
                           yFract="0.99263875"
                           z3="3.74776"
                           zFract="0.51746601"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52205"
                           xFract="0.48630146"
                           y3="1.84916"
                           yFract="0.25531983"
                           z3="5.44426"
                           zFract="0.75170755"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43556"
                           xFract="0.75050632"
                           y3="0.02298"
                           yFract="0.00317293"
                           z3="5.41307"
                           zFract="0.74740104"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43925"
                           xFract="0.75101581"
                           y3="1.8096"
                           yFract="0.24985765"
                           z3="3.67146"
                           zFract="0.50693101"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72818"
                           xFract="0.51476253"
                           y3="3.65319"
                           yFract="0.50440841"
                           z3="0.0923"
                           zFract="0.01274418"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66711"
                           xFract="0.50633039"
                           y3="5.4116"
                           yFract="0.74719808"
                           z3="1.90404"
                           zFract="0.2628973"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47658"
                           xFract="0.75617009"
                           y3="3.63121"
                           yFract="0.50137355"
                           z3="1.93715"
                           zFract="0.26746891"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45711"
                           xFract="0.7534818"
                           y3="5.37505"
                           yFract="0.74215149"
                           z3="7.20437"
                           zFract="0.99473195"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69047"
                           xFract="0.50955578"
                           y3="3.49555"
                           yFract="0.48264252"
                           z3="3.63495"
                           zFract="0.50188995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70575"
                           xFract="0.51166555"
                           y3="5.35684"
                           yFract="0.73963718"
                           z3="5.42132"
                           zFract="0.74854015"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40613"
                           xFract="0.74644281"
                           y3="3.57286"
                           yFract="0.49331697"
                           z3="5.37639"
                           zFract="0.74233651"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43292"
                           xFract="0.7501418"
                           y3="5.50675"
                           yFract="0.76033576"
                           z3="3.70099"
                           zFract="0.51100832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s4;;s3s6;;;s8;s11;s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s7;s3s8s11;s10;s9;s7s16s19;s4s8s15s20;s5s20s22;s2s5s18s22s23;s11s12s18;s11s12s16s19s21s25;s2s10s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s16s17s21s28s29;s9s20s22s24s28s29s30;s10s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.732">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05384"
                           xFract="0.00743387"
                           y3="0.01061"
                           yFract="0.00146496"
                           z3="0.02248"
                           zFract="0.00310389"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23956"
                           xFract="0.99959075"
                           y3="1.87105"
                           yFract="0.25834226"
                           z3="1.70296"
                           zFract="0.2351335"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79724"
                           xFract="0.24815106"
                           y3="0.19878"
                           yFract="0.02744623"
                           z3="1.82484"
                           zFract="0.25196189"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77031"
                           xFract="0.24443274"
                           y3="1.78859"
                           yFract="0.24695672"
                           z3="7.18573"
                           zFract="0.99215826"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19602"
                           xFract="0.99357903"
                           y3="0.19384"
                           yFract="0.02676415"
                           z3="3.59641"
                           zFract="0.4965686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09089"
                           xFract="0.01254949"
                           y3="1.68237"
                           yFract="0.23229057"
                           z3="5.45332"
                           zFract="0.7529585"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83836"
                           xFract="0.25382864"
                           y3="7.19387"
                           yFract="0.99328218"
                           z3="5.36137"
                           zFract="0.74026265"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7841"
                           xFract="0.24633677"
                           y3="1.85153"
                           yFract="0.25564706"
                           z3="3.62584"
                           zFract="0.5006321"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.11987"
                           xFract="0.98306474"
                           y3="3.55941"
                           yFract="0.49145988"
                           z3="7.21513"
                           zFract="0.99621762"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23881"
                           xFract="0.9994872"
                           y3="5.44885"
                           yFract="0.75234131"
                           z3="1.80024"
                           zFract="0.24856528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84836"
                           xFract="0.25520937"
                           y3="3.58347"
                           yFract="0.49478193"
                           z3="1.71033"
                           zFract="0.2361511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77747"
                           xFract="0.24542135"
                           y3="5.45608"
                           yFract="0.75333958"
                           z3="0.05881"
                           zFract="0.0081201"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00521"
                           xFract="0.00071936"
                           y3="3.69269"
                           yFract="0.50986231"
                           z3="3.65671"
                           zFract="0.50489443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02229"
                           xFract="0.00307766"
                           y3="5.54561"
                           yFract="0.76570129"
                           z3="5.40826"
                           zFract="0.74673691"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66526"
                           xFract="0.22992813"
                           y3="3.66569"
                           yFract="0.50613433"
                           z3="5.52545"
                           zFract="0.76291773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78527"
                           xFract="0.24649832"
                           y3="5.34737"
                           yFract="0.73832962"
                           z3="3.5480"
                           zFract="0.48988447"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60821"
                           xFract="0.49819787"
                           y3="7.05748"
                           yFract="0.97445034"
                           z3="7.18463"
                           zFract="0.99200638"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66672"
                           xFract="0.50627654"
                           y3="1.76529"
                           yFract="0.24373961"
                           z3="1.77343"
                           zFract="0.24486353"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42004"
                           xFract="0.74836342"
                           y3="7.21812"
                           yFract="0.99663046"
                           z3="1.79509"
                           zFract="0.2478542"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33425"
                           xFract="0.7365181"
                           y3="1.85954"
                           yFract="0.25675303"
                           z3="7.11716"
                           zFract="0.98269056"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64814"
                           xFract="0.50371114"
                           y3="7.18882"
                           yFract="0.99258491"
                           z3="3.74257"
                           zFract="0.51674941"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52477"
                           xFract="0.48667702"
                           y3="1.84259"
                           yFract="0.25441269"
                           z3="5.44996"
                           zFract="0.75249457"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4370"
                           xFract="0.75070514"
                           y3="0.02653"
                           yFract="0.00366309"
                           z3="5.41978"
                           zFract="0.74832752"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44864"
                           xFract="0.75231232"
                           y3="1.81305"
                           yFract="0.250334"
                           z3="3.67008"
                           zFract="0.50674047"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72618"
                           xFract="0.51448639"
                           y3="3.65364"
                           yFract="0.50447054"
                           z3="0.09437"
                           zFract="0.01302999"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66507"
                           xFract="0.50604872"
                           y3="5.41974"
                           yFract="0.74832199"
                           z3="1.90341"
                           zFract="0.26281031"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47943"
                           xFract="0.7565636"
                           y3="3.63142"
                           yFract="0.50140255"
                           z3="1.93555"
                           zFract="0.26724799"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45961"
                           xFract="0.75382698"
                           y3="5.37747"
                           yFract="0.74248563"
                           z3="7.19849"
                           zFract="0.99392008"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68805"
                           xFract="0.50922165"
                           y3="3.49981"
                           yFract="0.48323071"
                           z3="3.63318"
                           zFract="0.50164556"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70073"
                           xFract="0.51097242"
                           y3="5.36238"
                           yFract="0.7404021"
                           z3="5.42645"
                           zFract="0.74924847"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41473"
                           xFract="0.74763025"
                           y3="3.5728"
                           yFract="0.49330869"
                           z3="5.38261"
                           zFract="0.74319533"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42594"
                           xFract="0.74917805"
                           y3="5.50192"
                           yFract="0.75966887"
                           z3="3.70026"
                           zFract="0.51090752"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s4;;s3s6;;;s8;s11;s8s11;s7s13;s4s6s8s13s14;s7s11s13s14s15;s7;s3s8s11;s10;s9;s7s16s19;s4s8s15s20;s5s20s22;s2s5s18s22s23;s11s12s18;s11s12s16s19s21s25;s2s10s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s16s17s21s28s29;s9s20s22s24s28s29s30;s10s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.733">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0479"
                           xFract="0.00661372"
                           y3="0.01253"
                           yFract="0.00173006"
                           z3="0.02659"
                           zFract="0.00367137"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.24173"
                           xFract="0.99989037"
                           y3="1.87435"
                           yFract="0.2587979"
                           z3="1.70668"
                           zFract="0.23564713"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79892"
                           xFract="0.24838302"
                           y3="0.19104"
                           yFract="0.02637754"
                           z3="1.82245"
                           zFract="0.25163189"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77336"
                           xFract="0.24485387"
                           y3="1.79416"
                           yFract="0.24772579"
                           z3="7.18359"
                           zFract="0.99186278"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20004"
                           xFract="0.99413409"
                           y3="0.19124"
                           yFract="0.02640516"
                           z3="3.58562"
                           zFract="0.49507879"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0857"
                           xFract="0.01183289"
                           y3="1.68118"
                           yFract="0.23212626"
                           z3="5.45375"
                           zFract="0.75301787"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83944"
                           xFract="0.25397776"
                           y3="7.19186"
                           yFract="0.99300465"
                           z3="5.36928"
                           zFract="0.74135481"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79794"
                           xFract="0.24824771"
                           y3="1.84845"
                           yFract="0.2552218"
                           z3="3.62462"
                           zFract="0.50046365"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.12735"
                           xFract="0.98409753"
                           y3="3.55361"
                           yFract="0.49065906"
                           z3="7.21961"
                           zFract="0.99683619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23712"
                           xFract="0.99925385"
                           y3="5.43834"
                           yFract="0.75089016"
                           z3="1.80073"
                           zFract="0.24863294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84704"
                           xFract="0.25502711"
                           y3="3.58143"
                           yFract="0.49450026"
                           z3="1.7108"
                           zFract="0.23621599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77567"
                           xFract="0.24517282"
                           y3="5.44805"
                           yFract="0.75223085"
                           z3="0.05442"
                           zFract="0.00751396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.24112"
                           xFract="0.99980614"
                           y3="3.68803"
                           yFract="0.50921889"
                           z3="3.64448"
                           zFract="0.50320579"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02231"
                           xFract="0.00308042"
                           y3="5.54374"
                           yFract="0.7654431"
                           z3="5.40419"
                           zFract="0.74617495"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.6644"
                           xFract="0.22980939"
                           y3="3.67172"
                           yFract="0.50696691"
                           z3="5.52984"
                           zFract="0.76352388"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77116"
                           xFract="0.2445501"
                           y3="5.34488"
                           yFract="0.73798582"
                           z3="3.55225"
                           zFract="0.49047128"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61233"
                           xFract="0.49876673"
                           y3="7.07279"
                           yFract="0.97656425"
                           z3="7.19384"
                           zFract="0.99327803"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65591"
                           xFract="0.50478397"
                           y3="1.75787"
                           yFract="0.24271511"
                           z3="1.76826"
                           zFract="0.24414969"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42783"
                           xFract="0.74943901"
                           y3="7.2313"
                           yFract="0.99845026"
                           z3="1.78973"
                           zFract="0.24711413"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33844"
                           xFract="0.73709663"
                           y3="1.85631"
                           yFract="0.25630706"
                           z3="7.11951"
                           zFract="0.98301504"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64022"
                           xFract="0.5026176"
                           y3="7.18905"
                           yFract="0.99261666"
                           z3="3.73643"
                           zFract="0.51590164"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52757"
                           xFract="0.48706363"
                           y3="1.83602"
                           yFract="0.25350555"
                           z3="5.4556"
                           zFract="0.75327331"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4384"
                           xFract="0.75089844"
                           y3="0.03002"
                           yFract="0.00414496"
                           z3="5.42696"
                           zFract="0.74931888"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45766"
                           xFract="0.75355774"
                           y3="1.81633"
                           yFract="0.25078688"
                           z3="3.66836"
                           zFract="0.50650298"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72338"
                           xFract="0.51409978"
                           y3="3.65412"
                           yFract="0.50453682"
                           z3="0.09588"
                           zFract="0.01323848"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66276"
                           xFract="0.50572977"
                           y3="5.42783"
                           yFract="0.74943901"
                           z3="1.90249"
                           zFract="0.26268329"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48206"
                           xFract="0.75692673"
                           y3="3.63166"
                           yFract="0.50143569"
                           z3="1.93337"
                           zFract="0.26694699"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46232"
                           xFract="0.75420116"
                           y3="5.38033"
                           yFract="0.74288052"
                           z3="7.1931"
                           zFract="0.99317586"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68473"
                           xFract="0.50876324"
                           y3="3.50482"
                           yFract="0.48392246"
                           z3="3.63123"
                           zFract="0.50137632"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6948"
                           xFract="0.51015364"
                           y3="5.36746"
                           yFract="0.74110352"
                           z3="5.43144"
                           zFract="0.74993745"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42363"
                           xFract="0.7488591"
                           y3="3.57306"
                           yFract="0.49334459"
                           z3="5.38882"
                           zFract="0.74405276"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41969"
                           xFract="0.74831509"
                           y3="5.49676"
                           yFract="0.75895641"
                           z3="3.69895"
                           zFract="0.51072665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s2;s4;;s3s6;;;s8;s11;s2s10;s7;s4s6s8s14;s7s11s14s15;s7;s3s8s11;s10;s9;s7s16s19;s4s8s15s20;s5s20s22;s2s5s13s18s22s23;s11s12s18;s11s12s16s19s21s25;s2s10s13s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s16s17s21s28s29;s9s13s20s22s24s28s29s30;s10s13s19s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.734">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04148"
                           xFract="0.00572729"
                           y3="0.01417"
                           yFract="0.0019565"
                           z3="0.0306"
                           zFract="0.00422505"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00083"
                           xFract="0.0001146"
                           y3="1.87741"
                           yFract="0.2592204"
                           z3="1.71102"
                           zFract="0.23624637"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8008"
                           xFract="0.2486426"
                           y3="0.18197"
                           yFract="0.02512522"
                           z3="1.82027"
                           zFract="0.25133089"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77716"
                           xFract="0.24537854"
                           y3="1.79977"
                           yFract="0.24850038"
                           z3="7.18181"
                           zFract="0.99161701"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20442"
                           xFract="0.99473885"
                           y3="0.18712"
                           yFract="0.0258363"
                           z3="3.57463"
                           zFract="0.49356136"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07991"
                           xFract="0.01103345"
                           y3="1.68111"
                           yFract="0.23211659"
                           z3="5.45412"
                           zFract="0.75306896"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84052"
                           xFract="0.25412688"
                           y3="7.1897"
                           yFract="0.99270641"
                           z3="5.37726"
                           zFract="0.74245664"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81169"
                           xFract="0.25014622"
                           y3="1.84582"
                           yFract="0.25485867"
                           z3="3.62344"
                           zFract="0.50030072"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.13515"
                           xFract="0.98517451"
                           y3="3.54861"
                           yFract="0.48996869"
                           z3="7.22397"
                           zFract="0.99743819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23543"
                           xFract="0.99902051"
                           y3="5.4282"
                           yFract="0.74949009"
                           z3="1.80136"
                           zFract="0.24871992"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84555"
                           xFract="0.25482139"
                           y3="3.57954"
                           yFract="0.4942393"
                           z3="1.71179"
                           zFract="0.23635269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77407"
                           xFract="0.2449519"
                           y3="5.44003"
                           yFract="0.7511235"
                           z3="0.05004"
                           zFract="0.00690919"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2347"
                           xFract="0.99891971"
                           y3="3.68287"
                           yFract="0.50850643"
                           z3="3.63252"
                           zFract="0.50155443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02208"
                           xFract="0.00304866"
                           y3="5.5415"
                           yFract="0.76513381"
                           z3="5.4003"
                           zFract="0.74563785"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66453"
                           xFract="0.22982734"
                           y3="3.67757"
                           yFract="0.50777464"
                           z3="5.53367"
                           zFract="0.7640527"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75787"
                           xFract="0.24271511"
                           y3="5.34303"
                           yFract="0.73773038"
                           z3="3.55666"
                           zFract="0.49108018"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61643"
                           xFract="0.49933283"
                           y3="7.08881"
                           yFract="0.97877618"
                           z3="7.20324"
                           zFract="0.99457592"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6455"
                           xFract="0.50334662"
                           y3="1.75075"
                           yFract="0.24173203"
                           z3="1.76338"
                           zFract="0.24347589"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43548"
                           xFract="0.75049527"
                           y3="0.00181"
                           yFract="0.00024991"
                           z3="1.78434"
                           zFract="0.24636991"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34302"
                           xFract="0.737729"
                           y3="1.85224"
                           yFract="0.2557451"
                           z3="7.12269"
                           zFract="0.98345411"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63216"
                           xFract="0.50150472"
                           y3="7.18989"
                           yFract="0.99273264"
                           z3="3.72944"
                           zFract="0.51493651"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53047"
                           xFract="0.48746404"
                           y3="1.82953"
                           yFract="0.25260945"
                           z3="5.46109"
                           zFract="0.75403133"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43974"
                           xFract="0.75108346"
                           y3="0.03341"
                           yFract="0.00461303"
                           z3="5.43446"
                           zFract="0.75035443"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46621"
                           xFract="0.75473827"
                           y3="1.8194"
                           yFract="0.25121077"
                           z3="3.66633"
                           zFract="0.50622269"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71989"
                           xFract="0.5136179"
                           y3="3.65464"
                           yFract="0.50460861"
                           z3="0.09684"
                           zFract="0.01337103"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66019"
                           xFract="0.50537492"
                           y3="5.43586"
                           yFract="0.75054774"
                           z3="1.90129"
                           zFract="0.2625176"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48433"
                           xFract="0.75724016"
                           y3="3.63191"
                           yFract="0.50147021"
                           z3="1.93058"
                           zFract="0.26656177"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46524"
                           xFract="0.75460433"
                           y3="5.38359"
                           yFract="0.74333064"
                           z3="7.18824"
                           zFract="0.99250482"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68062"
                           xFract="0.50819576"
                           y3="3.51051"
                           yFract="0.48470809"
                           z3="3.62917"
                           zFract="0.50109188"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68804"
                           xFract="0.50922027"
                           y3="5.3721"
                           yFract="0.74174418"
                           z3="5.43628"
                           zFract="0.75060573"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43272"
                           xFract="0.75011419"
                           y3="3.57363"
                           yFract="0.49342329"
                           z3="5.39497"
                           zFract="0.74490192"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41415"
                           xFract="0.74755016"
                           y3="5.49136"
                           yFract="0.75821081"
                           z3="3.69709"
                           zFract="0.51046983"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;;s2s3s6;;;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s5s20s22;s5s13s18s19s22s23;s11s12s18;s11s12s16s21s25;s10s13s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s17s21s28s29;s9s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.735">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0347"
                           xFract="0.00479115"
                           y3="0.01551"
                           yFract="0.00214152"
                           z3="0.03449"
                           zFract="0.00476215"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00197"
                           xFract="0.000272"
                           y3="1.88017"
                           yFract="0.25960149"
                           z3="1.71595"
                           zFract="0.23692707"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80282"
                           xFract="0.24892151"
                           y3="0.17163"
                           yFract="0.02369754"
                           z3="1.81825"
                           zFract="0.25105198"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7816"
                           xFract="0.24599159"
                           y3="1.80534"
                           yFract="0.24926945"
                           z3="7.18038"
                           zFract="0.99141957"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20915"
                           xFract="0.99539194"
                           y3="0.18155"
                           yFract="0.02506723"
                           z3="3.56357"
                           zFract="0.49203427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07366"
                           xFract="0.01017049"
                           y3="1.68209"
                           yFract="0.23225191"
                           z3="5.45437"
                           zFract="0.75310348"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84156"
                           xFract="0.25427047"
                           y3="7.18744"
                           yFract="0.99239436"
                           z3="5.38529"
                           zFract="0.74356536"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82526"
                           xFract="0.25201988"
                           y3="1.84359"
                           yFract="0.25455076"
                           z3="3.62236"
                           zFract="0.5001516"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.14317"
                           xFract="0.98628185"
                           y3="3.54442"
                           yFract="0.48939016"
                           z3="7.22818"
                           zFract="0.99801947"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23375"
                           xFract="0.99878854"
                           y3="5.41851"
                           yFract="0.74815216"
                           z3="1.80205"
                           zFract="0.24881519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84394"
                           xFract="0.25459909"
                           y3="3.57784"
                           yFract="0.49400458"
                           z3="1.71332"
                           zFract="0.23656394"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77271"
                           xFract="0.24476412"
                           y3="5.43212"
                           yFract="0.75003134"
                           z3="0.04571"
                           zFract="0.00631134"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22855"
                           xFract="0.99807056"
                           y3="3.6772"
                           yFract="0.50772355"
                           z3="3.62094"
                           zFract="0.49995554"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02159"
                           xFract="0.002981"
                           y3="5.53893"
                           yFract="0.76477896"
                           z3="5.3966"
                           zFract="0.74512698"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66563"
                           xFract="0.22997922"
                           y3="3.68316"
                           yFract="0.50854647"
                           z3="5.53685"
                           zFract="0.76449177"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74549"
                           xFract="0.24100576"
                           y3="5.3418"
                           yFract="0.73756055"
                           z3="3.5612"
                           zFract="0.49170703"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62045"
                           xFract="0.49988788"
                           y3="7.10539"
                           yFract="0.98106544"
                           z3="7.21277"
                           zFract="0.99589176"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63555"
                           xFract="0.50197279"
                           y3="1.74398"
                           yFract="0.24079727"
                           z3="1.75882"
                           zFract="0.24284628"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44292"
                           xFract="0.75152254"
                           y3="0.01463"
                           yFract="0.00202001"
                           z3="1.7790"
                           zFract="0.2456326"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34797"
                           xFract="0.73841247"
                           y3="1.84746"
                           yFract="0.25508511"
                           z3="7.12671"
                           zFract="0.98400917"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62406"
                           xFract="0.50038633"
                           y3="7.19129"
                           yFract="0.99292595"
                           z3="3.7217"
                           zFract="0.51386782"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53351"
                           xFract="0.48788378"
                           y3="1.82318"
                           yFract="0.25173268"
                           z3="5.46638"
                           zFract="0.75476174"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44098"
                           xFract="0.75125467"
                           y3="0.03662"
                           yFract="0.00505625"
                           z3="5.4421"
                           zFract="0.75140932"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47419"
                           xFract="0.75584009"
                           y3="1.82227"
                           yFract="0.25160704"
                           z3="3.6640"
                           zFract="0.50590098"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71577"
                           xFract="0.51304904"
                           y3="3.65518"
                           yFract="0.50468317"
                           z3="0.09726"
                           zFract="0.01342902"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65739"
                           xFract="0.50498832"
                           y3="5.44377"
                           yFract="0.7516399"
                           z3="1.89981"
                           zFract="0.26231325"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48615"
                           xFract="0.75749145"
                           y3="3.63215"
                           yFract="0.50150334"
                           z3="1.92715"
                           zFract="0.26608818"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46831"
                           xFract="0.75502822"
                           y3="5.38721"
                           yFract="0.74383047"
                           z3="7.18393"
                           zFract="0.99190973"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67583"
                           xFract="0.50753439"
                           y3="3.51681"
                           yFract="0.48557796"
                           z3="3.62705"
                           zFract="0.50079917"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68055"
                           xFract="0.5081861"
                           y3="5.3763"
                           yFract="0.74232408"
                           z3="5.44096"
                           zFract="0.75125191"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4419"
                           xFract="0.7513817"
                           y3="3.57451"
                           yFract="0.49354479"
                           z3="5.4010"
                           zFract="0.7457345"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40928"
                           xFract="0.74687775"
                           y3="5.4858"
                           yFract="0.75744312"
                           z3="3.69475"
                           zFract="0.51014674"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;;s2s3s6;;;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s5s20s22;s5s13s18s19s22s23;s11s12s18;s11s12s16s21s25;s10s13s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s17s21s28s29;s9s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.736">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02768"
                           xFract="0.00382187"
                           y3="0.01655"
                           yFract="0.00228511"
                           z3="0.03823"
                           zFract="0.00527855"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00273"
                           xFract="0.00037694"
                           y3="1.8826"
                           yFract="0.25993701"
                           z3="1.72142"
                           zFract="0.23768233"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80489"
                           xFract="0.24920732"
                           y3="0.16007"
                           yFract="0.02210141"
                           z3="1.81636"
                           zFract="0.25079102"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78658"
                           xFract="0.2466792"
                           y3="1.81081"
                           yFract="0.25002472"
                           z3="7.17932"
                           zFract="0.99127321"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21422"
                           xFract="0.99609197"
                           y3="0.17462"
                           yFract="0.02411038"
                           z3="3.55258"
                           zFract="0.49051684"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06706"
                           xFract="0.0092592"
                           y3="1.68406"
                           yFract="0.23252391"
                           z3="5.45444"
                           zFract="0.75311314"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84253"
                           xFract="0.2544044"
                           y3="7.18513"
                           yFract="0.99207541"
                           z3="5.39334"
                           zFract="0.74467686"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83853"
                           xFract="0.25385211"
                           y3="1.84174"
                           yFract="0.25429533"
                           z3="3.62142"
                           zFract="0.50002182"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15137"
                           xFract="0.98741406"
                           y3="3.54106"
                           yFract="0.48892624"
                           z3="7.23222"
                           zFract="0.99857729"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23207"
                           xFract="0.99855658"
                           y3="5.40933"
                           yFract="0.74688465"
                           z3="1.80277"
                           zFract="0.2489146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84226"
                           xFract="0.25436712"
                           y3="3.57634"
                           yFract="0.49379747"
                           z3="1.7154"
                           zFract="0.23685113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77159"
                           xFract="0.24460948"
                           y3="5.42444"
                           yFract="0.74897094"
                           z3="0.04148"
                           zFract="0.00572729"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22276"
                           xFract="0.99727112"
                           y3="3.67104"
                           yFract="0.50687302"
                           z3="3.60987"
                           zFract="0.49842707"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02079"
                           xFract="0.00287055"
                           y3="5.53608"
                           yFract="0.76438545"
                           z3="5.39309"
                           zFract="0.74464234"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.66767"
                           xFract="0.23026089"
                           y3="3.68841"
                           yFract="0.50927135"
                           z3="5.5393"
                           zFract="0.76483005"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73406"
                           xFract="0.23942758"
                           y3="5.34121"
                           yFract="0.73747909"
                           z3="3.56583"
                           zFract="0.49234631"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62436"
                           xFract="0.50042775"
                           y3="7.12233"
                           yFract="0.9834044"
                           z3="7.22236"
                           zFract="0.99721589"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62614"
                           xFract="0.50067352"
                           y3="1.73767"
                           yFract="0.23992603"
                           z3="1.75461"
                           zFract="0.24226499"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45012"
                           xFract="0.75251666"
                           y3="0.02713"
                           yFract="0.00374593"
                           z3="1.77376"
                           zFract="0.2449091"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35324"
                           xFract="0.73914011"
                           y3="1.84209"
                           yFract="0.25434365"
                           z3="7.13155"
                           zFract="0.98467744"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61602"
                           xFract="0.49927622"
                           y3="7.19321"
                           yFract="0.99319105"
                           z3="3.7133"
                           zFract="0.512708"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53672"
                           xFract="0.488327"
                           y3="1.81705"
                           yFract="0.25088629"
                           z3="5.47139"
                           zFract="0.75545349"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44209"
                           xFract="0.75140793"
                           y3="0.03961"
                           yFract="0.00546909"
                           z3="5.44974"
                           zFract="0.7524642"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48152"
                           xFract="0.75685217"
                           y3="1.82491"
                           yFract="0.25197155"
                           z3="3.66143"
                           zFract="0.50554613"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71114"
                           xFract="0.51240976"
                           y3="3.65573"
                           yFract="0.50475911"
                           z3="0.09716"
                           zFract="0.01341521"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65437"
                           xFract="0.50457133"
                           y3="5.45153"
                           yFract="0.75271135"
                           z3="1.89803"
                           zFract="0.26206748"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48741"
                           xFract="0.75766542"
                           y3="3.63239"
                           yFract="0.50153648"
                           z3="1.92306"
                           zFract="0.26552346"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4715"
                           xFract="0.75546867"
                           y3="5.39113"
                           yFract="0.74437171"
                           z3="7.1802"
                           zFract="0.99139471"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67045"
                           xFract="0.50679155"
                           y3="3.52365"
                           yFract="0.48652238"
                           z3="3.62493"
                           zFract="0.50050645"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67241"
                           xFract="0.50706218"
                           y3="5.3801"
                           yFract="0.74284876"
                           z3="5.44548"
                           zFract="0.751876"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45105"
                           xFract="0.75264507"
                           y3="3.57568"
                           yFract="0.49370634"
                           z3="5.40688"
                           zFract="0.74654637"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40506"
                           xFract="0.74629508"
                           y3="5.48017"
                           yFract="0.75666577"
                           z3="3.69198"
                           zFract="0.50976428"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;;s2s3s6;;;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s5s20s22;s5s13s18s19s22s23;s11s12s18;s11s12s16s21s25;s10s13s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s17s21s28s29;s9s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.737">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02055"
                           xFract="0.00283741"
                           y3="0.01729"
                           yFract="0.00238729"
                           z3="0.0418"
                           zFract="0.00577147"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00317"
                           xFract="0.00043769"
                           y3="1.88466"
                           yFract="0.26022144"
                           z3="1.72739"
                           zFract="0.23850663"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80696"
                           xFract="0.24949313"
                           y3="0.14739"
                           yFract="0.02035064"
                           z3="1.81456"
                           zFract="0.25054249"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79199"
                           xFract="0.24742617"
                           y3="1.81609"
                           yFract="0.25075374"
                           z3="7.17862"
                           zFract="0.99117656"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2196"
                           xFract="0.99683481"
                           y3="0.16643"
                           yFract="0.02297956"
                           z3="3.54177"
                           zFract="0.48902427"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06024"
                           xFract="0.00831754"
                           y3="1.68694"
                           yFract="0.23292156"
                           z3="5.45429"
                           zFract="0.75309243"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8434"
                           xFract="0.25452453"
                           y3="7.1828"
                           yFract="0.9917537"
                           z3="5.40139"
                           zFract="0.74578835"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85139"
                           xFract="0.25562773"
                           y3="1.84023"
                           yFract="0.25408683"
                           z3="3.62064"
                           zFract="0.49991412"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.15966"
                           xFract="0.98855868"
                           y3="3.53853"
                           yFract="0.48857691"
                           z3="7.23606"
                           zFract="0.99910749"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23038"
                           xFract="0.99832324"
                           y3="5.40074"
                           yFract="0.7456986"
                           z3="1.80346"
                           zFract="0.24900988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84052"
                           xFract="0.25412688"
                           y3="3.57506"
                           yFract="0.49362073"
                           z3="1.71802"
                           zFract="0.23721288"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77071"
                           xFract="0.24448797"
                           y3="5.41709"
                           yFract="0.7479561"
                           z3="0.03741"
                           zFract="0.00516533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21739"
                           xFract="0.99652966"
                           y3="3.66441"
                           yFract="0.50595759"
                           z3="3.59941"
                           zFract="0.49698282"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01966"
                           xFract="0.00271452"
                           y3="5.53298"
                           yFract="0.76395743"
                           z3="5.38979"
                           zFract="0.7441867"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67059"
                           xFract="0.23066406"
                           y3="3.69325"
                           yFract="0.50993963"
                           z3="5.54095"
                           zFract="0.76505787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72365"
                           xFract="0.23799024"
                           y3="5.34124"
                           yFract="0.73748323"
                           z3="3.57051"
                           zFract="0.4929925"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62811"
                           xFract="0.50094553"
                           y3="7.13949"
                           yFract="0.98577374"
                           z3="7.23193"
                           zFract="0.99853725"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61733"
                           xFract="0.4994571"
                           y3="1.73188"
                           yFract="0.23912658"
                           z3="1.7508"
                           zFract="0.24173893"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45704"
                           xFract="0.75347213"
                           y3="0.03924"
                           yFract="0.005418"
                           z3="1.76869"
                           zFract="0.24420906"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35878"
                           xFract="0.73990504"
                           y3="1.83625"
                           yFract="0.2535373"
                           z3="7.13718"
                           zFract="0.98545479"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60813"
                           xFract="0.49818682"
                           y3="7.19561"
                           yFract="0.99352242"
                           z3="3.70438"
                           zFract="0.51147639"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54013"
                           xFract="0.48879783"
                           y3="1.81119"
                           yFract="0.25007718"
                           z3="5.47606"
                           zFract="0.75609829"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44304"
                           xFract="0.7515391"
                           y3="0.04231"
                           yFract="0.00584189"
                           z3="5.45722"
                           zFract="0.75349699"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48812"
                           xFract="0.75776345"
                           y3="1.82731"
                           yFract="0.25230293"
                           z3="3.65865"
                           zFract="0.50516229"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70607"
                           xFract="0.51170973"
                           y3="3.65629"
                           yFract="0.50483644"
                           z3="0.09656"
                           zFract="0.01333237"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65115"
                           xFract="0.50412674"
                           y3="5.45911"
                           yFract="0.75375794"
                           z3="1.89597"
                           zFract="0.26178305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4880"
                           xFract="0.75774688"
                           y3="3.63259"
                           yFract="0.5015641"
                           z3="1.9183"
                           zFract="0.26486623"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47475"
                           xFract="0.75591741"
                           y3="5.39531"
                           yFract="0.74494886"
                           z3="7.17705"
                           zFract="0.99095978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6646"
                           xFract="0.50598383"
                           y3="3.53097"
                           yFract="0.48753308"
                           z3="3.62283"
                           zFract="0.5002165"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66374"
                           xFract="0.50586508"
                           y3="5.38353"
                           yFract="0.74332236"
                           z3="5.44982"
                           zFract="0.75247524"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46009"
                           xFract="0.75389326"
                           y3="3.57712"
                           yFract="0.49390516"
                           z3="5.41256"
                           zFract="0.74733063"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40144"
                           xFract="0.74579525"
                           y3="5.47456"
                           yFract="0.75589118"
                           z3="3.68885"
                           zFract="0.50933211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;;s2s3s6;;;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s5s20s22;s5s13s18s19s22s23;s11s12s18;s11s12s16s21s25;s10s13s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s17s21s28s29;s9s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.738">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01342"
                           xFract="0.00185295"
                           y3="0.01774"
                           yFract="0.00244942"
                           z3="0.04517"
                           zFract="0.00623678"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00338"
                           xFract="0.00046669"
                           y3="1.8863"
                           yFract="0.26044788"
                           z3="1.7338"
                           zFract="0.23939168"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80894"
                           xFract="0.24976652"
                           y3="0.13366"
                           yFract="0.01845489"
                           z3="1.81284"
                           zFract="0.250305"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79773"
                           xFract="0.24821871"
                           y3="1.82115"
                           yFract="0.25145239"
                           z3="7.17828"
                           zFract="0.99112961"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22526"
                           xFract="0.9976163"
                           y3="0.15708"
                           yFract="0.02168857"
                           z3="3.53128"
                           zFract="0.48757588"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05332"
                           xFract="0.00736207"
                           y3="1.69065"
                           yFract="0.23343381"
                           z3="5.45388"
                           zFract="0.75303582"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84412"
                           xFract="0.25462394"
                           y3="7.1805"
                           yFract="0.99143613"
                           z3="5.4094"
                           zFract="0.74689431"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86374"
                           xFract="0.25733294"
                           y3="1.83903"
                           yFract="0.25392115"
                           z3="3.62004"
                           zFract="0.49983127"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16799"
                           xFract="0.98970884"
                           y3="3.53683"
                           yFract="0.48834219"
                           z3="7.2397"
                           zFract="0.99961008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22869"
                           xFract="0.99808989"
                           y3="5.3928"
                           yFract="0.7446023"
                           z3="1.80408"
                           zFract="0.24909548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83878"
                           xFract="0.25388663"
                           y3="3.57403"
                           yFract="0.49347852"
                           z3="1.72119"
                           zFract="0.23765058"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77008"
                           xFract="0.24440099"
                           y3="5.41016"
                           yFract="0.74699925"
                           z3="0.03356"
                           zFract="0.00463374"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21253"
                           xFract="0.99585863"
                           y3="3.65734"
                           yFract="0.50498141"
                           z3="3.58965"
                           zFract="0.49563522"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01819"
                           xFract="0.00251156"
                           y3="5.52967"
                           yFract="0.7635004"
                           z3="5.3867"
                           zFract="0.74376005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67435"
                           xFract="0.23118322"
                           y3="3.69759"
                           yFract="0.51053887"
                           z3="5.54177"
                           zFract="0.76517109"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71429"
                           xFract="0.23669787"
                           y3="5.34187"
                           yFract="0.73757022"
                           z3="3.5752"
                           zFract="0.49364006"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63167"
                           xFract="0.50143707"
                           y3="7.15668"
                           yFract="0.98814723"
                           z3="7.24139"
                           zFract="0.99984342"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60918"
                           xFract="0.4983318"
                           y3="1.7267"
                           yFract="0.23841136"
                           z3="1.74742"
                           zFract="0.24127224"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46361"
                           xFract="0.75437927"
                           y3="0.05085"
                           yFract="0.00702103"
                           z3="1.76387"
                           zFract="0.24354355"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36456"
                           xFract="0.7407031"
                           y3="1.83011"
                           yFract="0.25268953"
                           z3="7.14358"
                           zFract="0.98633846"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60047"
                           xFract="0.49712918"
                           y3="7.19844"
                           yFract="0.99391317"
                           z3="3.69504"
                           zFract="0.51018678"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54375"
                           xFract="0.48929765"
                           y3="1.80567"
                           yFract="0.24931502"
                           z3="5.48034"
                           zFract="0.75668924"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44379"
                           xFract="0.75164266"
                           y3="0.04467"
                           yFract="0.00616774"
                           z3="5.46441"
                           zFract="0.75448973"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49392"
                           xFract="0.75856428"
                           y3="1.82944"
                           yFract="0.25259702"
                           z3="3.6557"
                           zFract="0.50475497"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70066"
                           xFract="0.51096275"
                           y3="3.65685"
                           yFract="0.50491376"
                           z3="0.09546"
                           zFract="0.01318049"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64777"
                           xFract="0.50366005"
                           y3="5.46645"
                           yFract="0.7547714"
                           z3="1.8936"
                           zFract="0.26145581"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48784"
                           xFract="0.75772479"
                           y3="3.63276"
                           yFract="0.50158757"
                           z3="1.91285"
                           zFract="0.26411373"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47803"
                           xFract="0.75637029"
                           y3="5.39969"
                           yFract="0.74555362"
                           z3="7.1745"
                           zFract="0.99060769"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65837"
                           xFract="0.50512363"
                           y3="3.53869"
                           yFract="0.488599"
                           z3="3.62081"
                           zFract="0.49993759"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65466"
                           xFract="0.50461138"
                           y3="5.38662"
                           yFract="0.743749"
                           z3="5.45396"
                           zFract="0.75304687"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46893"
                           xFract="0.75511382"
                           y3="3.57882"
                           yFract="0.49413989"
                           z3="5.41802"
                           zFract="0.74808451"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39837"
                           xFract="0.74537137"
                           y3="5.46904"
                           yFract="0.75512901"
                           z3="3.68541"
                           zFract="0.50885713"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;;s2s3s6;;;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s5s20s22;s5s13s18s19s22s23;s11s12s18;s11s12s16s21s25;s10s13s18s24s25s26;s9s17;s8s11s16s18s22s24s26s27;s7s15s17s21s28s29;s9s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.739">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00641"
                           xFract="0.00088505"
                           y3="0.01791"
                           yFract="0.00247289"
                           z3="0.04831"
                           zFract="0.00667033"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00344"
                           xFract="0.00047497"
                           y3="1.8875"
                           yFract="0.26061357"
                           z3="1.74058"
                           zFract="0.24032782"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81079"
                           xFract="0.25002195"
                           y3="0.11898"
                           yFract="0.01642797"
                           z3="1.81114"
                           zFract="0.25007028"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80368"
                           xFract="0.24904025"
                           y3="1.82592"
                           yFract="0.252111"
                           z3="7.17829"
                           zFract="0.99113099"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23117"
                           xFract="0.99843231"
                           y3="0.14667"
                           yFract="0.02025123"
                           z3="3.52122"
                           zFract="0.48618686"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04641"
                           xFract="0.00640799"
                           y3="1.69513"
                           yFract="0.23405238"
                           z3="5.45318"
                           zFract="0.75293917"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84466"
                           xFract="0.2546985"
                           y3="7.17828"
                           yFract="0.99112961"
                           z3="5.41736"
                           zFract="0.74799338"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87547"
                           xFract="0.25895254"
                           y3="1.83808"
                           yFract="0.25378998"
                           z3="3.61966"
                           zFract="0.49977881"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1763"
                           xFract="0.99085623"
                           y3="3.53594"
                           yFract="0.4882193"
                           z3="0.00059"
                           zFract="0.00008146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22701"
                           xFract="0.99785793"
                           y3="5.38553"
                           yFract="0.7435985"
                           z3="1.80459"
                           zFract="0.2491659"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83706"
                           xFract="0.25364914"
                           y3="3.57327"
                           yFract="0.49337358"
                           z3="1.72489"
                           zFract="0.23816145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76969"
                           xFract="0.24434714"
                           y3="5.40373"
                           yFract="0.74611144"
                           z3="0.02996"
                           zFract="0.00413668"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20824"
                           xFract="0.99526629"
                           y3="3.64988"
                           yFract="0.50395138"
                           z3="3.58069"
                           zFract="0.49439809"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01635"
                           xFract="0.0022575"
                           y3="5.52621"
                           yFract="0.76302267"
                           z3="5.38383"
                           zFract="0.74336378"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67892"
                           xFract="0.23181421"
                           y3="3.70138"
                           yFract="0.51106217"
                           z3="5.54171"
                           zFract="0.76516281"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7060"
                           xFract="0.23555324"
                           y3="5.34308"
                           yFract="0.73773729"
                           z3="3.57988"
                           zFract="0.49428625"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6350"
                           xFract="0.50189685"
                           y3="7.17375"
                           yFract="0.99050414"
                           z3="0.00815"
                           zFract="0.0011253"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60173"
                           xFract="0.49730315"
                           y3="1.72221"
                           yFract="0.23779141"
                           z3="1.74452"
                           zFract="0.24087183"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4698"
                           xFract="0.75523395"
                           y3="0.0619"
                           yFract="0.00854674"
                           z3="1.75937"
                           zFract="0.24292222"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37054"
                           xFract="0.74152878"
                           y3="1.8238"
                           yFract="0.25181829"
                           z3="7.1507"
                           zFract="0.98732155"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59312"
                           xFract="0.49611434"
                           y3="7.20164"
                           yFract="0.99435501"
                           z3="3.68541"
                           zFract="0.50885713"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54763"
                           xFract="0.48983338"
                           y3="1.80054"
                           yFract="0.2486067"
                           z3="5.48418"
                           zFract="0.75721944"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44432"
                           xFract="0.75171584"
                           y3="0.04664"
                           yFract="0.00643974"
                           z3="5.47117"
                           zFract="0.75542311"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49887"
                           xFract="0.75924774"
                           y3="1.83129"
                           yFract="0.25285246"
                           z3="3.65261"
                           zFract="0.50432833"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6950"
                           xFract="0.51018126"
                           y3="3.65739"
                           yFract="0.50498832"
                           z3="0.09389"
                           zFract="0.01296371"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64424"
                           xFract="0.50317265"
                           y3="5.47353"
                           yFract="0.75574896"
                           z3="1.89093"
                           zFract="0.26108716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48686"
                           xFract="0.75758948"
                           y3="3.63289"
                           yFract="0.50160552"
                           z3="1.90671"
                           zFract="0.26326596"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48126"
                           xFract="0.75681627"
                           y3="5.40424"
                           yFract="0.74618186"
                           z3="7.17256"
                           zFract="0.99033983"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65186"
                           xFract="0.50422477"
                           y3="3.54677"
                           yFract="0.48971464"
                           z3="3.6189"
                           zFract="0.49967387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64527"
                           xFract="0.50331487"
                           y3="5.38941"
                           yFract="0.74413423"
                           z3="5.45789"
                           zFract="0.75358949"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47748"
                           xFract="0.75629435"
                           y3="3.58074"
                           yFract="0.49440499"
                           z3="5.42325"
                           zFract="0.74880663"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3958"
                           xFract="0.74501652"
                           y3="5.46367"
                           yFract="0.75438756"
                           z3="3.68171"
                           zFract="0.50834626"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;;s2s3s6;;s9;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s12;s3s8s11;s5s18;;s7s16;s4s8s15s20;s5s20s22;s5s13s19s22s23;s11s12s18;s11s12s16s17s21s25;s9s10s13s18s24s25s26;;s8s11s16s18s22s24s26s27;s7s15s21s28s29;s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.740">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24218"
                           xFract="0.9999525"
                           y3="0.01783"
                           yFract="0.00246185"
                           z3="0.05119"
                           zFract="0.00706798"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00344"
                           xFract="0.00047497"
                           y3="1.88825"
                           yFract="0.26071712"
                           z3="1.74768"
                           zFract="0.24130814"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81244"
                           xFract="0.25024977"
                           y3="0.10345"
                           yFract="0.01428369"
                           z3="1.80945"
                           zFract="0.24983694"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80972"
                           xFract="0.24987422"
                           y3="1.83036"
                           yFract="0.25272405"
                           z3="7.17864"
                           zFract="0.99117932"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23728"
                           xFract="0.99927594"
                           y3="0.13532"
                           yFract="0.01868409"
                           z3="3.51171"
                           zFract="0.48487378"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03962"
                           xFract="0.00547047"
                           y3="1.70028"
                           yFract="0.23476346"
                           z3="5.45219"
                           zFract="0.75280248"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84499"
                           xFract="0.25474406"
                           y3="7.17619"
                           yFract="0.99084104"
                           z3="5.42525"
                           zFract="0.74908278"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88649"
                           xFract="0.26047411"
                           y3="1.83734"
                           yFract="0.2536878"
                           z3="3.61951"
                           zFract="0.4997581"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18454"
                           xFract="0.99199395"
                           y3="3.53583"
                           yFract="0.48820411"
                           z3="0.00377"
                           zFract="0.00052054"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22533"
                           xFract="0.99762597"
                           y3="5.37899"
                           yFract="0.7426955"
                           z3="1.80496"
                           zFract="0.24921699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83539"
                           xFract="0.25341856"
                           y3="3.57277"
                           yFract="0.49330454"
                           z3="1.72913"
                           zFract="0.23874688"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76954"
                           xFract="0.24432643"
                           y3="5.39787"
                           yFract="0.74530233"
                           z3="0.02667"
                           zFract="0.00368242"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20455"
                           xFract="0.9947568"
                           y3="3.64208"
                           yFract="0.50287441"
                           z3="3.5726"
                           zFract="0.49328107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01414"
                           xFract="0.00195236"
                           y3="5.52261"
                           yFract="0.76252561"
                           z3="5.3812"
                           zFract="0.74300064"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68423"
                           xFract="0.23254738"
                           y3="3.70454"
                           yFract="0.51149848"
                           z3="5.54072"
                           zFract="0.76502612"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69879"
                           xFract="0.23455773"
                           y3="5.34485"
                           yFract="0.73798168"
                           z3="3.5845"
                           zFract="0.49492415"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63807"
                           xFract="0.50232074"
                           y3="7.19053"
                           yFract="0.99282101"
                           z3="0.01716"
                           zFract="0.00236934"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59501"
                           xFract="0.4963753"
                           y3="1.71847"
                           yFract="0.23727502"
                           z3="1.74214"
                           zFract="0.24054321"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47555"
                           xFract="0.75602787"
                           y3="0.0723"
                           yFract="0.00998271"
                           z3="1.75526"
                           zFract="0.24235474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37669"
                           xFract="0.74237793"
                           y3="1.81748"
                           yFract="0.25094566"
                           z3="7.1585"
                           zFract="0.98839852"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58615"
                           xFract="0.49515197"
                           y3="7.20516"
                           yFract="0.99484103"
                           z3="3.67559"
                           zFract="0.50750125"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55179"
                           xFract="0.49040776"
                           y3="1.79583"
                           yFract="0.24795638"
                           z3="5.48753"
                           zFract="0.75768199"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44461"
                           xFract="0.75175588"
                           y3="0.04819"
                           yFract="0.00665376"
                           z3="5.47739"
                           zFract="0.75628193"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50293"
                           xFract="0.75980832"
                           y3="1.83283"
                           yFract="0.25306509"
                           z3="3.64942"
                           zFract="0.50388787"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68917"
                           xFract="0.50937629"
                           y3="3.65791"
                           yFract="0.50506011"
                           z3="0.09186"
                           zFract="0.01268342"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64062"
                           xFract="0.50267283"
                           y3="5.48029"
                           yFract="0.75668234"
                           z3="1.88795"
                           zFract="0.2606757"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48499"
                           xFract="0.75733128"
                           y3="3.63296"
                           yFract="0.50161518"
                           z3="1.8999"
                           zFract="0.26232568"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48439"
                           xFract="0.75724844"
                           y3="5.40889"
                           yFract="0.7468239"
                           z3="7.17122"
                           zFract="0.99015481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64517"
                           xFract="0.50330106"
                           y3="3.55515"
                           yFract="0.49087169"
                           z3="3.61712"
                           zFract="0.4994281"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63569"
                           xFract="0.50199212"
                           y3="5.39193"
                           yFract="0.74448217"
                           z3="5.46161"
                           zFract="0.75410313"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48568"
                           xFract="0.75742655"
                           y3="3.58287"
                           yFract="0.49469909"
                           z3="5.42821"
                           zFract="0.74949148"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39369"
                           xFract="0.74472518"
                           y3="5.45851"
                           yFract="0.7536751"
                           z3="3.67781"
                           zFract="0.50780778"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s4;;s2s3s6;;s9;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s12;s3s8s11;s1s5s18;;s7s16;s4s8s15s20;s5s20s22;s5s13s19s22s23;s11s12s18;s11s12s16s17s21s25;s9s10s13s24s25s26;;s8s11s16s18s22s24s26s27;s7s15s21s28s29;s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.741">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23579"
                           xFract="0.99907021"
                           y3="0.01751"
                           yFract="0.00241767"
                           z3="0.05378"
                           zFract="0.00742559"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00345"
                           xFract="0.00047635"
                           y3="1.88851"
                           yFract="0.26075302"
                           z3="1.75503"
                           zFract="0.24232298"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81385"
                           xFract="0.25044446"
                           y3="0.08718"
                           yFract="0.01203724"
                           z3="1.80772"
                           zFract="0.24959807"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81577"
                           xFract="0.25070956"
                           y3="1.83443"
                           yFract="0.25328601"
                           z3="7.17933"
                           zFract="0.99127459"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00103"
                           xFract="0.00014222"
                           y3="0.12313"
                           yFract="0.01700098"
                           z3="3.50285"
                           zFract="0.48365045"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03304"
                           xFract="0.00456195"
                           y3="1.70603"
                           yFract="0.23555738"
                           z3="5.45087"
                           zFract="0.75262022"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84509"
                           xFract="0.25475787"
                           y3="7.17428"
                           yFract="0.99057732"
                           z3="5.43303"
                           zFract="0.75015699"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89672"
                           xFract="0.2618866"
                           y3="1.83678"
                           yFract="0.25361048"
                           z3="3.6196"
                           zFract="0.49977052"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19268"
                           xFract="0.99311787"
                           y3="3.53648"
                           yFract="0.48829386"
                           z3="0.00671"
                           zFract="0.00092647"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22367"
                           xFract="0.99739676"
                           y3="5.37318"
                           yFract="0.7418933"
                           z3="1.80517"
                           zFract="0.24924598"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8338"
                           xFract="0.25319902"
                           y3="3.57256"
                           yFract="0.49327555"
                           z3="1.73387"
                           zFract="0.23940135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7696"
                           xFract="0.24433471"
                           y3="5.39263"
                           yFract="0.74457882"
                           z3="0.02372"
                           zFract="0.0032751"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20152"
                           xFract="0.99433844"
                           y3="3.63398"
                           yFract="0.50175602"
                           z3="3.56543"
                           zFract="0.49229109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01156"
                           xFract="0.00159613"
                           y3="5.51891"
                           yFract="0.76201473"
                           z3="5.37882"
                           zFract="0.74267203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69023"
                           xFract="0.23337582"
                           y3="3.70704"
                           yFract="0.51184366"
                           z3="5.5388"
                           zFract="0.76476101"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69269"
                           xFract="0.23371548"
                           y3="5.34715"
                           yFract="0.73829924"
                           z3="3.58904"
                           zFract="0.495551"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64088"
                           xFract="0.50270872"
                           y3="7.20688"
                           yFract="0.99507851"
                           z3="0.02582"
                           zFract="0.00356506"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58903"
                           xFract="0.49554962"
                           y3="1.71556"
                           yFract="0.23687322"
                           z3="1.74032"
                           zFract="0.24029192"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48083"
                           xFract="0.7567569"
                           y3="0.0820"
                           yFract="0.01132202"
                           z3="1.75163"
                           zFract="0.24185353"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38298"
                           xFract="0.74324642"
                           y3="1.8113"
                           yFract="0.25009237"
                           z3="7.16691"
                           zFract="0.98955972"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57963"
                           xFract="0.49425173"
                           y3="7.20894"
                           yFract="0.99536294"
                           z3="3.66567"
                           zFract="0.50613156"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.55626"
                           xFract="0.49102495"
                           y3="1.79159"
                           yFract="0.24737094"
                           z3="5.49037"
                           zFract="0.75807412"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44464"
                           xFract="0.75176002"
                           y3="0.04927"
                           yFract="0.00680288"
                           z3="5.48298"
                           zFract="0.75705376"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50606"
                           xFract="0.76024049"
                           y3="1.83403"
                           yFract="0.25323078"
                           z3="3.64617"
                           zFract="0.50343913"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68324"
                           xFract="0.50855751"
                           y3="3.6584"
                           yFract="0.50512777"
                           z3="0.0894"
                           zFract="0.01234376"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63693"
                           xFract="0.50216333"
                           y3="5.48672"
                           yFract="0.75757015"
                           z3="1.88466"
                           zFract="0.26022144"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48219"
                           xFract="0.75694468"
                           y3="3.63298"
                           yFract="0.50161794"
                           z3="1.89242"
                           zFract="0.26129289"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48738"
                           xFract="0.75766128"
                           y3="5.41361"
                           yFract="0.7474756"
                           z3="7.17048"
                           zFract="0.99005264"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63837"
                           xFract="0.50236216"
                           y3="3.5638"
                           yFract="0.49206603"
                           z3="3.6155"
                           zFract="0.49920442"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62603"
                           xFract="0.50065833"
                           y3="5.39423"
                           yFract="0.74479974"
                           z3="5.4651"
                           zFract="0.754585"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49345"
                           xFract="0.75849939"
                           y3="3.58518"
                           yFract="0.49501804"
                           z3="5.43291"
                           zFract="0.75014042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39199"
                           xFract="0.74449046"
                           y3="5.45361"
                           yFract="0.75299854"
                           z3="3.67374"
                           zFract="0.50724582"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;;s9;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s12;s3s8s11;s1s18;;s7s16;s4s8s15s20;s20s22;s13s19s22s23;s11s12s18;s11s12s16s17s21s25;s9s10s13s24s25s26;;s8s11s16s18s22s24s26s27;s7s15s21s28s29;s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.742">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22987"
                           xFract="0.99825282"
                           y3="0.01696"
                           yFract="0.00234173"
                           z3="0.05605"
                           zFract="0.00773901"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00356"
                           xFract="0.00049154"
                           y3="1.88829"
                           yFract="0.26072264"
                           z3="1.76255"
                           zFract="0.24336129"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81499"
                           xFract="0.25060186"
                           y3="0.07027"
                           yFract="0.00970242"
                           z3="1.80593"
                           zFract="0.24935092"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82172"
                           xFract="0.2515311"
                           y3="1.83811"
                           yFract="0.25379412"
                           z3="7.18035"
                           zFract="0.99141542"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00743"
                           xFract="0.00102589"
                           y3="0.11021"
                           yFract="0.01521707"
                           z3="3.49473"
                           zFract="0.4825293"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02675"
                           xFract="0.00369346"
                           y3="1.71231"
                           yFract="0.23642448"
                           z3="5.44923"
                           zFract="0.75239378"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84493"
                           xFract="0.25473578"
                           y3="7.17258"
                           yFract="0.99034259"
                           z3="5.44069"
                           zFract="0.75121463"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90608"
                           xFract="0.26317897"
                           y3="1.83634"
                           yFract="0.25354973"
                           z3="3.61994"
                           zFract="0.49981747"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20069"
                           xFract="0.99422384"
                           y3="3.53783"
                           yFract="0.48848026"
                           z3="0.00941"
                           zFract="0.00129927"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22201"
                           xFract="0.99716756"
                           y3="5.36813"
                           yFract="0.74119603"
                           z3="1.8052"
                           zFract="0.24925012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8323"
                           xFract="0.25299191"
                           y3="3.57264"
                           yFract="0.49328659"
                           z3="1.73911"
                           zFract="0.24012485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76986"
                           xFract="0.24437061"
                           y3="5.38805"
                           yFract="0.74394645"
                           z3="0.02114"
                           zFract="0.00291887"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19916"
                           xFract="0.99401258"
                           y3="3.62565"
                           yFract="0.50060587"
                           z3="3.55922"
                           zFract="0.49143365"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00861"
                           xFract="0.00118881"
                           y3="5.51514"
                           yFract="0.7614942"
                           z3="5.3767"
                           zFract="0.74237931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69688"
                           xFract="0.23429401"
                           y3="3.70882"
                           yFract="0.51208943"
                           z3="5.53592"
                           zFract="0.76436336"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68767"
                           xFract="0.23302236"
                           y3="5.34993"
                           yFract="0.73868309"
                           z3="3.59348"
                           zFract="0.49616404"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64339"
                           xFract="0.50305529"
                           y3="7.22266"
                           yFract="0.99725731"
                           z3="0.03406"
                           zFract="0.00470278"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58379"
                           xFract="0.49482611"
                           y3="1.71353"
                           yFract="0.23659293"
                           z3="1.73911"
                           zFract="0.24012485"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4856"
                           xFract="0.75741551"
                           y3="0.09092"
                           yFract="0.01255363"
                           z3="1.74853"
                           zFract="0.2414255"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38939"
                           xFract="0.74413147"
                           y3="1.80539"
                           yFract="0.24927636"
                           z3="7.17586"
                           zFract="0.99079547"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5736"
                           xFract="0.49341915"
                           y3="7.21294"
                           yFract="0.99591524"
                           z3="3.65577"
                           zFract="0.50476464"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56105"
                           xFract="0.49168632"
                           y3="1.78783"
                           yFract="0.24685179"
                           z3="5.49265"
                           zFract="0.75838893"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4444"
                           xFract="0.75172688"
                           y3="0.04988"
                           yFract="0.0068871"
                           z3="5.48784"
                           zFract="0.75772479"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50824"
                           xFract="0.76054149"
                           y3="1.83487"
                           yFract="0.25334676"
                           z3="3.64289"
                           zFract="0.50298625"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67728"
                           xFract="0.5077346"
                           y3="3.65884"
                           yFract="0.50518852"
                           z3="0.08652"
                           zFract="0.01194611"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63322"
                           xFract="0.50165108"
                           y3="5.49276"
                           yFract="0.75840411"
                           z3="1.88104"
                           zFract="0.25972161"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47844"
                           xFract="0.7564269"
                           y3="3.63293"
                           yFract="0.50161104"
                           z3="1.8843"
                           zFract="0.26017173"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49015"
                           xFract="0.75804374"
                           y3="5.41836"
                           yFract="0.74813145"
                           z3="7.17034"
                           zFract="0.99003331"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63154"
                           xFract="0.50141912"
                           y3="3.57268"
                           yFract="0.49329212"
                           z3="3.61405"
                           zFract="0.49900421"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61639"
                           xFract="0.49932731"
                           y3="5.39635"
                           yFract="0.74509246"
                           z3="5.46834"
                           zFract="0.75503236"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50074"
                           xFract="0.75950594"
                           y3="3.58765"
                           yFract="0.49535908"
                           z3="5.43734"
                           zFract="0.75075209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39065"
                           xFract="0.74430544"
                           y3="5.4490"
                           yFract="0.75236202"
                           z3="3.66955"
                           zFract="0.50666729"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;;s9;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s12;s3s8s11;s1s18;;s7s16;s4s8s15s20;s20s22;s13s19s22s23;s11s12s18;s11s12s16s17s21s25;s9s10s13s24s25s26;;s8s11s16s18s22s24s26s27;s7s15s21s28s29;s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.743">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22451"
                           xFract="0.99751275"
                           y3="0.01622"
                           yFract="0.00223955"
                           z3="0.05796"
                           zFract="0.00800273"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00383"
                           xFract="0.00052882"
                           y3="1.88757"
                           yFract="0.26062323"
                           z3="1.77019"
                           zFract="0.24441617"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81582"
                           xFract="0.25071646"
                           y3="0.05284"
                           yFract="0.0072958"
                           z3="1.80404"
                           zFract="0.24908996"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82748"
                           xFract="0.2523264"
                           y3="1.84136"
                           yFract="0.25424286"
                           z3="7.18167"
                           zFract="0.99159768"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0139"
                           xFract="0.00191922"
                           y3="0.09667"
                           yFract="0.01334756"
                           z3="3.48742"
                           zFract="0.48151998"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02083"
                           xFract="0.00287607"
                           y3="1.71903"
                           yFract="0.23735234"
                           z3="5.44727"
                           zFract="0.75212315"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84449"
                           xFract="0.25467503"
                           y3="7.17116"
                           yFract="0.99014653"
                           z3="5.44821"
                           zFract="0.75225294"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91452"
                           xFract="0.26434431"
                           y3="1.8360"
                           yFract="0.25350278"
                           z3="3.62054"
                           zFract="0.49990031"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20854"
                           xFract="0.99530771"
                           y3="3.53985"
                           yFract="0.48875917"
                           z3="0.01186"
                           zFract="0.00163755"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22038"
                           xFract="0.9969425"
                           y3="5.36383"
                           yFract="0.74060231"
                           z3="1.80504"
                           zFract="0.24922803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83093"
                           xFract="0.25280275"
                           y3="3.57301"
                           yFract="0.49333768"
                           z3="1.74483"
                           zFract="0.24091463"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7703"
                           xFract="0.24443136"
                           y3="5.38416"
                           yFract="0.74340934"
                           z3="0.01895"
                           zFract="0.00261649"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1975"
                           xFract="0.99378338"
                           y3="3.61715"
                           yFract="0.49943224"
                           z3="3.55401"
                           zFract="0.49071429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00531"
                           xFract="0.00073317"
                           y3="5.5113"
                           yFract="0.760964"
                           z3="5.37485"
                           zFract="0.74212388"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70412"
                           xFract="0.23529366"
                           y3="3.70984"
                           yFract="0.51223027"
                           z3="5.5321"
                           zFract="0.76383592"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68373"
                           xFract="0.23247835"
                           y3="5.35316"
                           yFract="0.73912907"
                           z3="3.59779"
                           zFract="0.49675914"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64559"
                           xFract="0.50335905"
                           y3="7.23775"
                           yFract="0.99934084"
                           z3="0.0418"
                           zFract="0.00577147"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57928"
                           xFract="0.4942034"
                           y3="1.71243"
                           yFract="0.23644105"
                           z3="1.73855"
                           zFract="0.24004753"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48982"
                           xFract="0.75799818"
                           y3="0.09901"
                           yFract="0.01367065"
                           z3="1.74606"
                           zFract="0.24108446"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3959"
                           xFract="0.74503032"
                           y3="1.79989"
                           yFract="0.24851695"
                           z3="7.18529"
                           zFract="0.99209751"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56811"
                           xFract="0.49266112"
                           y3="7.21709"
                           yFract="0.99648824"
                           z3="3.64597"
                           zFract="0.50341152"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56619"
                           xFract="0.49239602"
                           y3="1.7846"
                           yFract="0.24640581"
                           z3="5.49435"
                           zFract="0.75862365"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44387"
                           xFract="0.75165371"
                           y3="0.0500"
                           yFract="0.00690367"
                           z3="5.49192"
                           zFract="0.75828813"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50943"
                           xFract="0.7607058"
                           y3="1.83534"
                           yFract="0.25341166"
                           z3="3.63961"
                           zFract="0.50253337"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67136"
                           xFract="0.5069172"
                           y3="3.65923"
                           yFract="0.50524237"
                           z3="0.08325"
                           zFract="0.01149461"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62951"
                           xFract="0.50113883"
                           y3="5.49838"
                           yFract="0.75918009"
                           z3="1.8771"
                           zFract="0.2591776"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47374"
                           xFract="0.75577796"
                           y3="3.63281"
                           yFract="0.50159447"
                           z3="1.87558"
                           zFract="0.25896773"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49265"
                           xFract="0.75838893"
                           y3="5.42309"
                           yFract="0.74878454"
                           z3="7.17078"
                           zFract="0.99009406"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62475"
                           xFract="0.5004816"
                           y3="3.58176"
                           yFract="0.49454582"
                           z3="3.61279"
                           zFract="0.49883024"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60689"
                           xFract="0.49801561"
                           y3="5.39833"
                           yFract="0.74536584"
                           z3="5.47132"
                           zFract="0.75544382"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50749"
                           xFract="0.76043794"
                           y3="3.59026"
                           yFract="0.49571945"
                           z3="5.44149"
                           zFract="0.75132509"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38963"
                           xFract="0.7441646"
                           y3="5.44471"
                           yFract="0.75176969"
                           z3="3.66527"
                           zFract="0.50607633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;;s9;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s12;s3s8s11;s1s18;;s7s16;s4s8s15s20;s20s22;s13s19s22s23;s11s12s18;s11s12s16s17s21s25;s9s10s13s24s25s26;;s8s11s16s18s22s24s26s27;s7s15s16s21s28s29;s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.744">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2198"
                           xFract="0.99686242"
                           y3="0.01529"
                           yFract="0.00211114"
                           z3="0.05949"
                           zFract="0.00821399"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00432"
                           xFract="0.00059648"
                           y3="1.88635"
                           yFract="0.26045478"
                           z3="1.77789"
                           zFract="0.24547934"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81632"
                           xFract="0.2507855"
                           y3="0.03499"
                           yFract="0.00483119"
                           z3="1.80202"
                           zFract="0.24881105"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83296"
                           xFract="0.25308304"
                           y3="1.84418"
                           yFract="0.25463222"
                           z3="7.1833"
                           zFract="0.99182274"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02038"
                           xFract="0.00281394"
                           y3="0.08261"
                           yFract="0.01140624"
                           z3="3.48098"
                           zFract="0.48063079"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01533"
                           xFract="0.00211667"
                           y3="1.72613"
                           yFract="0.23833266"
                           z3="5.44499"
                           zFract="0.75180835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84375"
                           xFract="0.25457285"
                           y3="7.17005"
                           yFract="0.98999327"
                           z3="5.45558"
                           zFract="0.75327054"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92196"
                           xFract="0.26537157"
                           y3="1.83573"
                           yFract="0.2534655"
                           z3="3.6214"
                           zFract="0.50001905"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21622"
                           xFract="0.99636812"
                           y3="3.54248"
                           yFract="0.4891223"
                           z3="0.01408"
                           zFract="0.00194407"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21877"
                           xFract="0.9967202"
                           y3="5.36026"
                           yFract="0.74010939"
                           z3="1.80469"
                           zFract="0.24917971"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82969"
                           xFract="0.25263154"
                           y3="3.57369"
                           yFract="0.49343157"
                           z3="1.7510"
                           zFract="0.24176654"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77089"
                           xFract="0.24451282"
                           y3="5.38098"
                           yFract="0.74297027"
                           z3="0.01717"
                           zFract="0.00237072"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19653"
                           xFract="0.99364945"
                           y3="3.60856"
                           yFract="0.49824619"
                           z3="3.54979"
                           zFract="0.49013162"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00166"
                           xFract="0.0002292"
                           y3="5.50741"
                           yFract="0.76042689"
                           z3="5.37327"
                           zFract="0.74190572"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71189"
                           xFract="0.23636649"
                           y3="3.71008"
                           yFract="0.5122634"
                           z3="5.52732"
                           zFract="0.76317593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68087"
                           xFract="0.23208346"
                           y3="5.35681"
                           yFract="0.73963303"
                           z3="3.60196"
                           zFract="0.49733491"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64749"
                           xFract="0.50362139"
                           y3="0.00953"
                           yFract="0.00131584"
                           z3="0.04898"
                           zFract="0.00676284"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57548"
                           xFract="0.49367872"
                           y3="1.71231"
                           yFract="0.23642448"
                           z3="1.73869"
                           zFract="0.24006686"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49346"
                           xFract="0.75850077"
                           y3="0.10622"
                           yFract="0.01466616"
                           z3="1.74428"
                           zFract="0.24083869"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40249"
                           xFract="0.74594023"
                           y3="1.79491"
                           yFract="0.24782935"
                           z3="7.19511"
                           zFract="0.99345339"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56322"
                           xFract="0.49198594"
                           y3="7.22135"
                           yFract="0.99707643"
                           z3="3.63635"
                           zFract="0.50208325"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5717"
                           xFract="0.49315681"
                           y3="1.78189"
                           yFract="0.24603163"
                           z3="5.49547"
                           zFract="0.75877829"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44306"
                           xFract="0.75154187"
                           y3="0.04963"
                           yFract="0.00685258"
                           z3="5.49515"
                           zFract="0.75873411"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50963"
                           xFract="0.76073341"
                           y3="1.83541"
                           yFract="0.25342132"
                           z3="3.63636"
                           zFract="0.50208463"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66552"
                           xFract="0.50611085"
                           y3="3.65957"
                           yFract="0.50528932"
                           z3="0.07959"
                           zFract="0.01098926"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62585"
                           xFract="0.50063348"
                           y3="5.50355"
                           yFract="0.75989393"
                           z3="1.87282"
                           zFract="0.25858665"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46807"
                           xFract="0.75499508"
                           y3="3.63261"
                           yFract="0.50156686"
                           z3="1.86628"
                           zFract="0.25768365"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49484"
                           xFract="0.75869131"
                           y3="5.42778"
                           yFract="0.7494321"
                           z3="7.1718"
                           zFract="0.9902349"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61807"
                           xFract="0.49955927"
                           y3="3.59102"
                           yFract="0.49582438"
                           z3="3.61172"
                           zFract="0.4986825"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59761"
                           xFract="0.49673429"
                           y3="5.40022"
                           yFract="0.7456268"
                           z3="5.47404"
                           zFract="0.75581938"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51366"
                           xFract="0.76128985"
                           y3="3.59299"
                           yFract="0.49609639"
                           z3="5.44538"
                           zFract="0.7518622"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38887"
                           xFract="0.74405967"
                           y3="5.44075"
                           yFract="0.75122292"
                           z3="3.66092"
                           zFract="0.50547572"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;;s9;s2s8;s11;s10;s7;s4s6s8s14;s7s11s14s15;s3;s3s8s11s17;s1s17s18;;s7s16;s4s8s15s20;s20s22;s13s19s22s23;s11s12s18;s11s12s16s21s25;s9s10s13s24s25s26;;s8s11s16s18s22s24s26s27;s7s15s16s21s28s29;s13s20s22s24s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.745">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21582"
                           xFract="0.99631289"
                           y3="0.01421"
                           yFract="0.00196202"
                           z3="0.06061"
                           zFract="0.00836863"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0051"
                           xFract="0.00070417"
                           y3="1.88463"
                           yFract="0.26021729"
                           z3="1.7856"
                           zFract="0.24654388"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81647"
                           xFract="0.25080621"
                           y3="0.01683"
                           yFract="0.00232378"
                           z3="1.79984"
                           zFract="0.24851005"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8381"
                           xFract="0.25379274"
                           y3="1.84656"
                           yFract="0.25496084"
                           z3="7.18521"
                           zFract="0.99208646"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02684"
                           xFract="0.00370589"
                           y3="0.06813"
                           yFract="0.00940694"
                           z3="3.47547"
                           zFract="0.47987"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0103"
                           xFract="0.00142216"
                           y3="1.73353"
                           yFract="0.2393544"
                           z3="5.44241"
                           zFract="0.75145212"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84269"
                           xFract="0.2544265"
                           y3="7.16929"
                           yFract="0.98988833"
                           z3="5.46279"
                           zFract="0.75426605"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92838"
                           xFract="0.26625801"
                           y3="1.83548"
                           yFract="0.25343099"
                           z3="3.62253"
                           zFract="0.50017508"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22373"
                           xFract="0.99740505"
                           y3="3.5457"
                           yFract="0.4895669"
                           z3="0.01605"
                           zFract="0.00221608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21717"
                           xFract="0.99649929"
                           y3="5.35741"
                           yFract="0.73971588"
                           z3="1.80416"
                           zFract="0.24910653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82859"
                           xFract="0.25247966"
                           y3="3.57468"
                           yFract="0.49356826"
                           z3="1.75762"
                           zFract="0.24268059"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77162"
                           xFract="0.24461362"
                           y3="5.3785"
                           yFract="0.74262785"
                           z3="0.01579"
                           zFract="0.00218018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19626"
                           xFract="0.99361217"
                           y3="3.59994"
                           yFract="0.497056"
                           z3="3.54658"
                           zFract="0.4896884"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24022"
                           xFract="0.99968188"
                           y3="5.50347"
                           yFract="0.75988288"
                           z3="5.37197"
                           zFract="0.74172623"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72015"
                           xFract="0.23750698"
                           y3="3.70951"
                           yFract="0.5121847"
                           z3="5.5216"
                           zFract="0.76238615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67907"
                           xFract="0.23183492"
                           y3="5.36083"
                           yFract="0.74018809"
                           z3="3.60598"
                           zFract="0.49788996"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64907"
                           xFract="0.50383955"
                           y3="0.02293"
                           yFract="0.00316602"
                           z3="0.05553"
                           zFract="0.00766722"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57237"
                           xFract="0.49324931"
                           y3="1.71321"
                           yFract="0.23654875"
                           z3="1.73955"
                           zFract="0.2401856"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49651"
                           xFract="0.75892189"
                           y3="0.11248"
                           yFract="0.0155305"
                           z3="1.74325"
                           zFract="0.24069648"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40916"
                           xFract="0.74686118"
                           y3="1.79057"
                           yFract="0.24723011"
                           z3="7.20526"
                           zFract="0.99485483"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55894"
                           xFract="0.49139499"
                           y3="7.22567"
                           yFract="0.99767291"
                           z3="3.62698"
                           zFract="0.5007895"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57759"
                           xFract="0.49397006"
                           y3="1.77972"
                           yFract="0.24573201"
                           z3="5.49599"
                           zFract="0.75885009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44196"
                           xFract="0.75138999"
                           y3="0.04876"
                           yFract="0.00673246"
                           z3="5.4975"
                           zFract="0.75905858"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50881"
                           xFract="0.76062019"
                           y3="1.83508"
                           yFract="0.25337576"
                           z3="3.63316"
                           zFract="0.5016428"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6598"
                           xFract="0.50532107"
                           y3="3.65983"
                           yFract="0.50532522"
                           z3="0.07556"
                           zFract="0.01043283"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6223"
                           xFract="0.50014332"
                           y3="5.50823"
                           yFract="0.76054011"
                           z3="1.8682"
                           zFract="0.25794875"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46148"
                           xFract="0.75408518"
                           y3="3.63233"
                           yFract="0.5015282"
                           z3="1.85644"
                           zFract="0.256325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49666"
                           xFract="0.7589426"
                           y3="5.43238"
                           yFract="0.75006724"
                           z3="7.17338"
                           zFract="0.99045305"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61154"
                           xFract="0.49865765"
                           y3="3.60043"
                           yFract="0.49712365"
                           z3="3.61087"
                           zFract="0.49856514"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58866"
                           xFract="0.49549853"
                           y3="5.40206"
                           yFract="0.74588086"
                           z3="5.47647"
                           zFract="0.7561549"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5192"
                           xFract="0.76205478"
                           y3="3.59582"
                           yFract="0.49648714"
                           z3="5.44899"
                           zFract="0.75236064"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38836"
                           xFract="0.74398925"
                           y3="5.43715"
                           yFract="0.75072585"
                           z3="3.65653"
                           zFract="0.50486957"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;;s9;s2s8;s11;s10;s13;s4s6s8;s7s11s15;s3;s3s8s11s17;s1s17s18;;s7s16;s4s8s15s20;s20s22;s13s19s22s23;s11s12s18;s11s12s16s21s25;s9s10s13s24s25s26;s14;s8s11s16s18s22s24s26s27;s7s15s16s21s28s29;s13s14s20s22s24s28s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.746">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21264"
                           xFract="0.99587381"
                           y3="0.01298"
                           yFract="0.00179219"
                           z3="0.06129"
                           zFract="0.00846252"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00621"
                           xFract="0.00085744"
                           y3="1.88241"
                           yFract="0.25991077"
                           z3="1.79325"
                           zFract="0.24760015"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81626"
                           xFract="0.25077722"
                           y3="7.24098"
                           yFract="0.99978681"
                           z3="1.79749"
                           zFract="0.24818558"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84284"
                           xFract="0.25444721"
                           y3="1.84849"
                           yFract="0.25522732"
                           z3="7.18739"
                           zFract="0.99238746"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03322"
                           xFract="0.0045868"
                           y3="0.05331"
                           yFract="0.00736069"
                           z3="3.47094"
                           zFract="0.47924453"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00577"
                           xFract="0.00079668"
                           y3="1.74119"
                           yFract="0.24041204"
                           z3="5.43953"
                           zFract="0.75105447"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8413"
                           xFract="0.25423457"
                           y3="7.16893"
                           yFract="0.98983863"
                           z3="5.46982"
                           zFract="0.75523671"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93372"
                           xFract="0.26699532"
                           y3="1.83523"
                           yFract="0.25339647"
                           z3="3.62393"
                           zFract="0.50036838"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23106"
                           xFract="0.99841713"
                           y3="3.54944"
                           yFract="0.49008329"
                           z3="0.0178"
                           zFract="0.00245771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21559"
                           xFract="0.99628113"
                           y3="5.35523"
                           yFract="0.73941488"
                           z3="1.80345"
                           zFract="0.24900849"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82765"
                           xFract="0.25234987"
                           y3="3.57598"
                           yFract="0.49374776"
                           z3="1.76465"
                           zFract="0.24365125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77245"
                           xFract="0.24472822"
                           y3="5.37672"
                           yFract="0.74238208"
                           z3="0.01482"
                           zFract="0.00204625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19665"
                           xFract="0.99366602"
                           y3="3.59137"
                           yFract="0.49587271"
                           z3="3.54436"
                           zFract="0.48938188"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23595"
                           xFract="0.99909231"
                           y3="5.49949"
                           yFract="0.75933335"
                           z3="5.37096"
                           zFract="0.74158677"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72883"
                           xFract="0.23870546"
                           y3="3.70812"
                           yFract="0.51199278"
                           z3="5.51498"
                           zFract="0.76147211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67831"
                           xFract="0.23172999"
                           y3="5.36519"
                           yFract="0.74079009"
                           z3="3.60983"
                           zFract="0.49842154"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65033"
                           xFract="0.50401352"
                           y3="0.03537"
                           yFract="0.00488366"
                           z3="0.06139"
                           zFract="0.00847633"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56993"
                           xFract="0.49291242"
                           y3="1.71516"
                           yFract="0.23681799"
                           z3="1.74117"
                           zFract="0.24040928"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49894"
                           xFract="0.75925741"
                           y3="0.11774"
                           yFract="0.01625676"
                           z3="1.74304"
                           zFract="0.24066748"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4159"
                           xFract="0.74779179"
                           y3="1.78695"
                           yFract="0.24673028"
                           z3="7.21563"
                           zFract="0.99628665"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55531"
                           xFract="0.49089378"
                           y3="7.2300"
                           yFract="0.99827077"
                           z3="3.61794"
                           zFract="0.49954132"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58389"
                           xFract="0.49483992"
                           y3="1.77809"
                           yFract="0.24550695"
                           z3="5.4959"
                           zFract="0.75883766"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44057"
                           xFract="0.75119806"
                           y3="0.04741"
                           yFract="0.00654606"
                           z3="5.49894"
                           zFract="0.75925741"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50698"
                           xFract="0.76036752"
                           y3="1.83433"
                           yFract="0.2532722"
                           z3="3.63002"
                           zFract="0.50120925"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65424"
                           xFract="0.50455338"
                           y3="3.66002"
                           yFract="0.50535145"
                           z3="0.07118"
                           zFract="0.00982807"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61888"
                           xFract="0.49967111"
                           y3="5.51237"
                           yFract="0.76111173"
                           z3="1.86323"
                           zFract="0.25726252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45399"
                           xFract="0.75305101"
                           y3="3.63196"
                           yFract="0.50147711"
                           z3="1.84612"
                           zFract="0.25490009"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49807"
                           xFract="0.75913728"
                           y3="5.43687"
                           yFract="0.75068719"
                           z3="7.17552"
                           zFract="0.99074853"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60522"
                           xFract="0.49778503"
                           y3="3.6100"
                           yFract="0.49844502"
                           z3="3.61024"
                           zFract="0.49847815"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5801"
                           xFract="0.49431662"
                           y3="5.4039"
                           yFract="0.74613491"
                           z3="5.4786"
                           zFract="0.75644899"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52407"
                           xFract="0.76272719"
                           y3="3.59874"
                           yFract="0.49689031"
                           z3="5.45235"
                           zFract="0.75282457"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38805"
                           xFract="0.74394645"
                           y3="5.43389"
                           yFract="0.75027573"
                           z3="3.65211"
                           zFract="0.50425929"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4s5;;s2s5s6;;s9;s2s8;s3s11;s10;s13;s4s6s8;s3s7s11s15;;s8s11s17;s1s17s18;;s3s7s16;s4s8s15s20;s20s22;s13s19s22s23;s11s12s18;s3s11s12s16s21s25;s9s10s13s18s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s21s28s29;s13s14s20s22s24s28s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.747">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2103"
                           xFract="0.99555072"
                           y3="0.01164"
                           yFract="0.00160717"
                           z3="0.0615"
                           zFract="0.00849151"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00771"
                           xFract="0.00106455"
                           y3="1.87968"
                           yFract="0.25953383"
                           z3="1.80081"
                           zFract="0.24864398"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81568"
                           xFract="0.25069713"
                           y3="7.22249"
                           yFract="0.99723384"
                           z3="1.79493"
                           zFract="0.24783211"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84711"
                           xFract="0.25503678"
                           y3="1.84999"
                           yFract="0.25543443"
                           z3="7.18982"
                           zFract="0.99272298"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03947"
                           xFract="0.00544976"
                           y3="0.03825"
                           yFract="0.00528131"
                           z3="3.46742"
                           zFract="0.47875851"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00178"
                           xFract="0.00024577"
                           y3="1.74903"
                           yFract="0.24149454"
                           z3="5.43637"
                           zFract="0.75061815"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83957"
                           xFract="0.25399571"
                           y3="7.1690"
                           yFract="0.98984829"
                           z3="5.47666"
                           zFract="0.75618113"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93797"
                           xFract="0.26758213"
                           y3="1.83495"
                           yFract="0.25335781"
                           z3="3.6256"
                           zFract="0.50059896"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23823"
                           xFract="0.99940711"
                           y3="3.55367"
                           yFract="0.49066734"
                           z3="0.01931"
                           zFract="0.0026662"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21401"
                           xFract="0.99606297"
                           y3="5.35368"
                           yFract="0.73920086"
                           z3="1.80257"
                           zFract="0.24888699"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82686"
                           xFract="0.25224079"
                           y3="3.5776"
                           yFract="0.49397144"
                           z3="1.77207"
                           zFract="0.24467575"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77337"
                           xFract="0.24485525"
                           y3="5.37561"
                           yFract="0.74222881"
                           z3="0.01424"
                           zFract="0.00196617"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19769"
                           xFract="0.99380962"
                           y3="3.5829"
                           yFract="0.49470323"
                           z3="3.54311"
                           zFract="0.48920929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23143"
                           xFract="0.99846821"
                           y3="5.49546"
                           yFract="0.75877691"
                           z3="5.37024"
                           zFract="0.74148736"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73787"
                           xFract="0.23995364"
                           y3="3.7059"
                           yFract="0.51168626"
                           z3="5.50748"
                           zFract="0.76043655"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67857"
                           xFract="0.23176589"
                           y3="5.36985"
                           yFract="0.74143351"
                           z3="3.61352"
                           zFract="0.49893104"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65127"
                           xFract="0.50414331"
                           y3="0.04677"
                           yFract="0.00645769"
                           z3="0.06652"
                           zFract="0.00918464"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56811"
                           xFract="0.49266112"
                           y3="1.71818"
                           yFract="0.23723497"
                           z3="1.74358"
                           zFract="0.24074204"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50074"
                           xFract="0.75950594"
                           y3="0.12197"
                           yFract="0.01684081"
                           z3="1.74372"
                           zFract="0.24076137"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42271"
                           xFract="0.74873207"
                           y3="1.78413"
                           yFract="0.24634092"
                           z3="7.22615"
                           zFract="0.99773919"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55235"
                           xFract="0.49048509"
                           y3="7.2343"
                           yFract="0.99886448"
                           z3="3.60929"
                           zFract="0.49834699"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59059"
                           xFract="0.49576501"
                           y3="1.77702"
                           yFract="0.24535921"
                           z3="5.4952"
                           zFract="0.75874101"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4389"
                           xFract="0.75096748"
                           y3="0.0456"
                           yFract="0.00629615"
                           z3="5.49946"
                           zFract="0.75932921"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50412"
                           xFract="0.75997263"
                           y3="1.83315"
                           yFract="0.25310928"
                           z3="3.62697"
                           zFract="0.50078812"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64886"
                           xFract="0.50381055"
                           y3="3.66013"
                           yFract="0.50536664"
                           z3="0.06645"
                           zFract="0.00917498"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61566"
                           xFract="0.49922651"
                           y3="5.51596"
                           yFract="0.76160742"
                           z3="1.85792"
                           zFract="0.25652935"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44565"
                           xFract="0.75189948"
                           y3="3.63151"
                           yFract="0.50141498"
                           z3="1.83536"
                           zFract="0.25341442"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49901"
                           xFract="0.75926707"
                           y3="5.44123"
                           yFract="0.75128919"
                           z3="7.1782"
                           zFract="0.99111857"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59915"
                           xFract="0.49694692"
                           y3="3.61969"
                           yFract="0.49978295"
                           z3="3.60983"
                           zFract="0.49842154"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57202"
                           xFract="0.49320099"
                           y3="5.40577"
                           yFract="0.74639311"
                           z3="5.48043"
                           zFract="0.75670167"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52824"
                           xFract="0.76330296"
                           y3="3.60173"
                           yFract="0.49730315"
                           z3="5.45546"
                           zFract="0.75325398"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38791"
                           xFract="0.74392712"
                           y3="5.4310"
                           yFract="0.7498767"
                           z3="3.64767"
                           zFract="0.50364624"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4s5;;s2s5s6;;s9;s2s8;s3s11;s10;s13;s4s6s8;s3s7s11s15;;s8s11s17;s1s17s18;;s3s7s16;s4s8s15s20;s20s22;s13s19s22s23;s11s12s18;s3s11s12s16s21s25;s9s10s13s18s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s21s28s29;s13s14s20s22s24s28s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.748">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20884"
                           xFract="0.99534914"
                           y3="0.01021"
                           yFract="0.00140973"
                           z3="0.06123"
                           zFract="0.00845424"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00964"
                           xFract="0.00133103"
                           y3="1.87646"
                           yFract="0.25908923"
                           z3="1.80823"
                           zFract="0.24966849"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81472"
                           xFract="0.25056458"
                           y3="7.2040"
                           yFract="0.99468086"
                           z3="1.79213"
                           zFract="0.2474455"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85087"
                           xFract="0.25555594"
                           y3="1.85105"
                           yFract="0.25558079"
                           z3="7.19249"
                           zFract="0.99309163"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04555"
                           xFract="0.00628924"
                           y3="0.02304"
                           yFract="0.00318121"
                           z3="3.46497"
                           zFract="0.47842023"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24087"
                           xFract="0.99977163"
                           y3="1.75701"
                           yFract="0.24259637"
                           z3="5.43294"
                           zFract="0.75014456"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83749"
                           xFract="0.25370851"
                           y3="7.16954"
                           yFract="0.98992285"
                           z3="5.4833"
                           zFract="0.75709794"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94109"
                           xFract="0.26801292"
                           y3="1.83463"
                           yFract="0.25331362"
                           z3="3.62755"
                           zFract="0.50086821"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00271"
                           xFract="0.00037418"
                           y3="3.55834"
                           yFract="0.49131214"
                           z3="0.0206"
                           zFract="0.00284431"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21242"
                           xFract="0.99584344"
                           y3="5.35271"
                           yFract="0.73906693"
                           z3="1.80154"
                           zFract="0.24874477"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82624"
                           xFract="0.25215519"
                           y3="3.57954"
                           yFract="0.4942393"
                           z3="1.77984"
                           zFract="0.24574858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77435"
                           xFract="0.24499056"
                           y3="5.37514"
                           yFract="0.74216392"
                           z3="0.01402"
                           zFract="0.00193579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19934"
                           xFract="0.99403744"
                           y3="3.5746"
                           yFract="0.49355722"
                           z3="3.54283"
                           zFract="0.48917063"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22668"
                           xFract="0.99781236"
                           y3="5.49138"
                           yFract="0.75821357"
                           z3="5.36981"
                           zFract="0.74142799"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74722"
                           xFract="0.24124463"
                           y3="3.70285"
                           yFract="0.51126513"
                           z3="5.49915"
                           zFract="0.7592864"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67984"
                           xFract="0.23194124"
                           y3="5.37478"
                           yFract="0.74211421"
                           z3="3.61706"
                           zFract="0.49941982"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65189"
                           xFract="0.50422891"
                           y3="0.0571"
                           yFract="0.00788399"
                           z3="0.07088"
                           zFract="0.00978664"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56689"
                           xFract="0.49249267"
                           y3="1.72228"
                           yFract="0.23780108"
                           z3="1.7468"
                           zFract="0.24118664"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5019"
                           xFract="0.75966611"
                           y3="0.12512"
                           yFract="0.01727575"
                           z3="1.74532"
                           zFract="0.24098229"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42959"
                           xFract="0.74968202"
                           y3="1.78218"
                           yFract="0.24607167"
                           z3="7.23674"
                           zFract="0.99920138"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55009"
                           xFract="0.49017304"
                           y3="7.23852"
                           yFract="0.99944715"
                           z3="3.60106"
                           zFract="0.49721064"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59772"
                           xFract="0.49674948"
                           y3="1.7765"
                           yFract="0.24528742"
                           z3="5.4939"
                           zFract="0.75856152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43695"
                           xFract="0.75069824"
                           y3="0.04334"
                           yFract="0.0059841"
                           z3="5.49904"
                           zFract="0.75927122"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50024"
                           xFract="0.7594369"
                           y3="1.83157"
                           yFract="0.25289112"
                           z3="3.62402"
                           zFract="0.50038081"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64369"
                           xFract="0.50309671"
                           y3="3.66016"
                           yFract="0.50537078"
                           z3="0.06137"
                           zFract="0.00847357"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61268"
                           xFract="0.49881505"
                           y3="5.51894"
                           yFract="0.76201888"
                           z3="1.85225"
                           zFract="0.25574648"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43652"
                           xFract="0.75063887"
                           y3="3.63098"
                           yFract="0.5013418"
                           z3="1.82423"
                           zFract="0.25187766"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49944"
                           xFract="0.75932644"
                           y3="5.44543"
                           yFract="0.7518691"
                           z3="7.1814"
                           zFract="0.9915604"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59338"
                           xFract="0.49615024"
                           y3="3.62951"
                           yFract="0.50113883"
                           z3="3.60965"
                           zFract="0.49839669"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56449"
                           xFract="0.4921613"
                           y3="5.40771"
                           yFract="0.74666097"
                           z3="5.48195"
                           zFract="0.75691154"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53167"
                           xFract="0.76377655"
                           y3="3.60478"
                           yFract="0.49772427"
                           z3="5.45834"
                           zFract="0.75365163"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38792"
                           xFract="0.7439285"
                           y3="5.42847"
                           yFract="0.74952737"
                           z3="3.6432"
                           zFract="0.50302905"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;;s2s5;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s7s11s15;;s8s11s17;s1s17s18;s6;s3s7s16;s4s8s15s20;s6s20s22;s6s13s19s22s23;s11s12s18;s3s11s12s16s21s25;s10s13s18s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s21s28s29;s6s13s14s20s22s24s28s29s30;s10s13s14s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.749">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20828"
                           xFract="0.99527181"
                           y3="0.00871"
                           yFract="0.00120262"
                           z3="0.06045"
                           zFract="0.00834654"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01202"
                           xFract="0.00165964"
                           y3="1.87274"
                           yFract="0.2585756"
                           z3="1.81547"
                           zFract="0.25066814"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81339"
                           xFract="0.25038094"
                           y3="7.18562"
                           yFract="0.99214307"
                           z3="1.78909"
                           zFract="0.24702576"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85407"
                           xFract="0.25599777"
                           y3="1.85168"
                           yFract="0.25566778"
                           z3="7.19539"
                           zFract="0.99349205"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05139"
                           xFract="0.00709559"
                           y3="0.00776"
                           yFract="0.00107145"
                           z3="3.46361"
                           zFract="0.47823245"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23798"
                           xFract="0.99937259"
                           y3="1.76507"
                           yFract="0.24370924"
                           z3="5.42928"
                           zFract="0.74963921"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83505"
                           xFract="0.25337161"
                           y3="7.17059"
                           yFract="0.99006783"
                           z3="5.48973"
                           zFract="0.75798575"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94306"
                           xFract="0.26828492"
                           y3="1.83422"
                           yFract="0.25325701"
                           z3="3.62978"
                           zFract="0.50117611"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00956"
                           xFract="0.00131998"
                           y3="3.56341"
                           yFract="0.49201218"
                           z3="0.02167"
                           zFract="0.00299205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2108"
                           xFract="0.99561976"
                           y3="5.35228"
                           yFract="0.73900756"
                           z3="1.80039"
                           zFract="0.24858599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82577"
                           xFract="0.25209029"
                           y3="3.5818"
                           yFract="0.49455135"
                           z3="1.78794"
                           zFract="0.24686698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77538"
                           xFract="0.24513277"
                           y3="5.37528"
                           yFract="0.74218325"
                           z3="0.01413"
                           zFract="0.00195098"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20157"
                           xFract="0.99434534"
                           y3="3.56655"
                           yFract="0.49244573"
                           z3="3.54348"
                           zFract="0.48926037"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22175"
                           xFract="0.99713166"
                           y3="5.48723"
                           yFract="0.75764057"
                           z3="5.36969"
                           zFract="0.74141142"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75683"
                           xFract="0.24257151"
                           y3="3.69896"
                           yFract="0.51072803"
                           z3="5.49003"
                           zFract="0.75802717"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68209"
                           xFract="0.23225191"
                           y3="5.37993"
                           yFract="0.74282529"
                           z3="3.62044"
                           zFract="0.4998865"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6522"
                           xFract="0.50427172"
                           y3="0.06631"
                           yFract="0.00915565"
                           z3="0.07444"
                           zFract="0.01027818"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56623"
                           xFract="0.49240154"
                           y3="1.72748"
                           yFract="0.23851906"
                           z3="1.75085"
                           zFract="0.24174583"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50241"
                           xFract="0.75973652"
                           y3="0.12714"
                           yFract="0.01755465"
                           z3="1.74789"
                           zFract="0.24133714"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43655"
                           xFract="0.75064301"
                           y3="1.78115"
                           yFract="0.24592946"
                           z3="0.00479"
                           zFract="0.00066137"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54854"
                           xFract="0.48995903"
                           y3="0.00011"
                           yFract="0.00001519"
                           z3="3.59332"
                           zFract="0.49614195"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60526"
                           xFract="0.49779055"
                           y3="1.77653"
                           yFract="0.24529156"
                           z3="5.4920"
                           zFract="0.75829918"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43476"
                           xFract="0.75039586"
                           y3="0.04066"
                           yFract="0.00561406"
                           z3="5.49769"
                           zFract="0.75908482"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49535"
                           xFract="0.75876172"
                           y3="1.82957"
                           yFract="0.25261497"
                           z3="3.62118"
                           zFract="0.49998868"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63872"
                           xFract="0.50241049"
                           y3="3.66009"
                           yFract="0.50536111"
                           z3="0.05595"
                           zFract="0.00772521"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60999"
                           xFract="0.49844364"
                           y3="5.52128"
                           yFract="0.76234197"
                           z3="1.84622"
                           zFract="0.25491389"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42665"
                           xFract="0.74927608"
                           y3="3.63037"
                           yFract="0.50125757"
                           z3="1.81279"
                           zFract="0.2502981"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49932"
                           xFract="0.75930988"
                           y3="5.44945"
                           yFract="0.75242415"
                           z3="7.18512"
                           zFract="0.99207403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58794"
                           xFract="0.49539912"
                           y3="3.63943"
                           yFract="0.50250852"
                           z3="3.6097"
                           zFract="0.4984036"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55759"
                           xFract="0.49120859"
                           y3="5.40978"
                           yFract="0.74694678"
                           z3="5.48315"
                           zFract="0.75707723"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53432"
                           xFract="0.76414245"
                           y3="3.6079"
                           yFract="0.49815506"
                           z3="5.46098"
                           zFract="0.75401614"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38806"
                           xFract="0.74394783"
                           y3="5.42628"
                           yFract="0.74922499"
                           z3="3.63872"
                           zFract="0.50241049"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;;;s2s5;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s7s11s15;;s8s11s17;s1s17s18;s1s17s18s19;s8s18;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s12s18s20;s3s11s12s16s25;s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s28s29;s6s13s14s22s24s28s29s30;s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.750">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20863"
                           xFract="0.99532014"
                           y3="0.00715"
                           yFract="0.00098722"
                           z3="0.05915"
                           zFract="0.00816704"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0149"
                           xFract="0.00205729"
                           y3="1.86853"
                           yFract="0.25799431"
                           z3="1.82249"
                           zFract="0.25163741"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81168"
                           xFract="0.25014484"
                           y3="7.16747"
                           yFract="0.98963704"
                           z3="1.78579"
                           zFract="0.24657012"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85669"
                           xFract="0.25635952"
                           y3="1.8519"
                           yFract="0.25569815"
                           z3="7.19851"
                           zFract="0.99392284"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05695"
                           xFract="0.00786328"
                           y3="7.23503"
                           yFract="0.99896528"
                           z3="3.46339"
                           zFract="0.47820207"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23566"
                           xFract="0.99905226"
                           y3="1.77315"
                           yFract="0.24482487"
                           z3="5.42539"
                           zFract="0.74910211"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83225"
                           xFract="0.25298501"
                           y3="7.17219"
                           yFract="0.99028874"
                           z3="5.49592"
                           zFract="0.75884043"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94387"
                           xFract="0.26839676"
                           y3="1.83372"
                           yFract="0.25318798"
                           z3="3.63228"
                           zFract="0.50152129"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01627"
                           xFract="0.00224645"
                           y3="3.56882"
                           yFract="0.49275915"
                           z3="0.02252"
                           zFract="0.00310941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20915"
                           xFract="0.99539194"
                           y3="5.35231"
                           yFract="0.7390117"
                           z3="1.79912"
                           zFract="0.24841064"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82547"
                           xFract="0.25204887"
                           y3="3.58438"
                           yFract="0.49490758"
                           z3="1.79632"
                           zFract="0.24802403"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77643"
                           xFract="0.24527775"
                           y3="5.37598"
                           yFract="0.7422799"
                           z3="0.01453"
                           zFract="0.00200621"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20433"
                           xFract="0.99472642"
                           y3="3.5588"
                           yFract="0.49137566"
                           z3="3.54503"
                           zFract="0.48947439"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21669"
                           xFract="0.99643301"
                           y3="5.4830"
                           yFract="0.75705652"
                           z3="5.36988"
                           zFract="0.74143765"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76666"
                           xFract="0.24392877"
                           y3="3.69426"
                           yFract="0.51007908"
                           z3="5.48017"
                           zFract="0.75666577"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68533"
                           xFract="0.23269926"
                           y3="5.38526"
                           yFract="0.74356122"
                           z3="3.62367"
                           zFract="0.50033248"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65222"
                           xFract="0.50427448"
                           y3="0.0744"
                           yFract="0.01027266"
                           z3="0.07718"
                           zFract="0.01065651"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56611"
                           xFract="0.49238498"
                           y3="1.73375"
                           yFract="0.23938478"
                           z3="1.75572"
                           zFract="0.24241825"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50228"
                           xFract="0.75971857"
                           y3="0.12801"
                           yFract="0.01767478"
                           z3="1.75146"
                           zFract="0.24183006"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44358"
                           xFract="0.75161366"
                           y3="1.78106"
                           yFract="0.24591703"
                           z3="0.01526"
                           zFract="0.002107"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54771"
                           xFract="0.48984442"
                           y3="0.00409"
                           yFract="0.00056472"
                           z3="3.5861"
                           zFract="0.49514506"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61324"
                           xFract="0.49889238"
                           y3="1.77712"
                           yFract="0.24537302"
                           z3="5.48952"
                           zFract="0.75795676"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43232"
                           xFract="0.75005896"
                           y3="0.03758"
                           yFract="0.0051888"
                           z3="5.49541"
                           zFract="0.75877001"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48945"
                           xFract="0.75794709"
                           y3="1.82719"
                           yFract="0.25228636"
                           z3="3.61847"
                           zFract="0.4996145"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63396"
                           xFract="0.50175326"
                           y3="3.65991"
                           yFract="0.50533626"
                           z3="0.05017"
                           zFract="0.00692714"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60765"
                           xFract="0.49812054"
                           y3="5.52293"
                           yFract="0.76256979"
                           z3="1.83985"
                           zFract="0.25403437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41613"
                           xFract="0.74782355"
                           y3="3.62967"
                           yFract="0.50116092"
                           z3="1.8011"
                           zFract="0.24868402"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49862"
                           xFract="0.75921322"
                           y3="5.45328"
                           yFract="0.75295298"
                           z3="7.18933"
                           zFract="0.99265532"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58287"
                           xFract="0.49469909"
                           y3="3.64943"
                           yFract="0.50388925"
                           z3="3.60998"
                           zFract="0.49844226"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55136"
                           xFract="0.49034839"
                           y3="5.41201"
                           yFract="0.74725469"
                           z3="5.48402"
                           zFract="0.75719735"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53617"
                           xFract="0.76439788"
                           y3="3.61106"
                           yFract="0.49859138"
                           z3="5.46339"
                           zFract="0.7543489"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3883"
                           xFract="0.74398097"
                           y3="5.42443"
                           yFract="0.74896956"
                           z3="3.6342"
                           zFract="0.50178639"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s1s17s18;s1s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s12s18s20;s3s11s12s16s25;s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s28s29;s6s13s14s22s24s28s30;s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.751">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20988"
                           xFract="0.99549273"
                           y3="0.00558"
                           yFract="0.00077045"
                           z3="0.05732"
                           zFract="0.00791437"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01829"
                           xFract="0.00252536"
                           y3="1.86383"
                           yFract="0.25734537"
                           z3="1.82927"
                           zFract="0.25257355"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80959"
                           xFract="0.24985627"
                           y3="7.14967"
                           yFract="0.98717933"
                           z3="1.78224"
                           zFract="0.24607996"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85869"
                           xFract="0.25663567"
                           y3="1.85172"
                           yFract="0.2556733"
                           z3="7.20184"
                           zFract="0.99438262"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06216"
                           xFract="0.00858264"
                           y3="7.21989"
                           yFract="0.99687485"
                           z3="3.46433"
                           zFract="0.47833186"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2339"
                           xFract="0.99880925"
                           y3="1.7812"
                           yFract="0.24593636"
                           z3="5.4213"
                           zFract="0.74853739"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82908"
                           xFract="0.25254732"
                           y3="7.17435"
                           yFract="0.99058698"
                           z3="5.50187"
                           zFract="0.75966196"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94351"
                           xFract="0.26834706"
                           y3="1.83308"
                           yFract="0.25309961"
                           z3="3.63506"
                           zFract="0.50190514"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02284"
                           xFract="0.0031536"
                           y3="3.57455"
                           yFract="0.49355031"
                           z3="0.02316"
                           zFract="0.00319778"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20745"
                           xFract="0.99515721"
                           y3="5.35274"
                           yFract="0.73907108"
                           z3="1.79777"
                           zFract="0.24822424"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82532"
                           xFract="0.25202816"
                           y3="3.58729"
                           yFract="0.49530937"
                           z3="1.80496"
                           zFract="0.24921699"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77751"
                           xFract="0.24542687"
                           y3="5.37719"
                           yFract="0.74244697"
                           z3="0.01517"
                           zFract="0.00209457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20756"
                           xFract="0.9951724"
                           y3="3.55141"
                           yFract="0.4903553"
                           z3="3.54745"
                           zFract="0.48980853"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21153"
                           xFract="0.99572055"
                           y3="5.47868"
                           yFract="0.75646004"
                           z3="5.37039"
                           zFract="0.74150807"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77663"
                           xFract="0.24530537"
                           y3="3.68874"
                           yFract="0.50931692"
                           z3="5.46963"
                           zFract="0.75521048"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68952"
                           xFract="0.23327779"
                           y3="5.39073"
                           yFract="0.74431648"
                           z3="3.62677"
                           zFract="0.50076051"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65195"
                           xFract="0.5042372"
                           y3="0.08136"
                           yFract="0.01123365"
                           z3="0.07908"
                           zFract="0.01091885"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56648"
                           xFract="0.49243606"
                           y3="1.7411"
                           yFract="0.24039962"
                           z3="1.7614"
                           zFract="0.24320251"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50151"
                           xFract="0.75961226"
                           y3="0.12768"
                           yFract="0.01762921"
                           z3="1.75605"
                           zFract="0.24246382"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45068"
                           xFract="0.75259399"
                           y3="1.78193"
                           yFract="0.24603716"
                           z3="0.02555"
                           zFract="0.00352778"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54762"
                           xFract="0.489832"
                           y3="0.00788"
                           yFract="0.00108802"
                           z3="3.57943"
                           zFract="0.49422411"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62163"
                           xFract="0.50005081"
                           y3="1.77826"
                           yFract="0.24553043"
                           z3="5.48647"
                           zFract="0.75753563"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42966"
                           xFract="0.74969168"
                           y3="0.03412"
                           yFract="0.00471106"
                           z3="5.49222"
                           zFract="0.75832955"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48257"
                           xFract="0.75699715"
                           y3="1.82445"
                           yFract="0.25190804"
                           z3="3.61588"
                           zFract="0.49925689"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6294"
                           xFract="0.50112364"
                           y3="3.65961"
                           yFract="0.50529484"
                           z3="0.04403"
                           zFract="0.00607937"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60571"
                           xFract="0.49785268"
                           y3="5.52388"
                           yFract="0.76270096"
                           z3="1.83313"
                           zFract="0.25310651"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40503"
                           xFract="0.74629093"
                           y3="3.62891"
                           yFract="0.50105599"
                           z3="1.78925"
                           zFract="0.24704785"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4973"
                           xFract="0.75903097"
                           y3="5.45694"
                           yFract="0.75345832"
                           z3="7.19402"
                           zFract="0.99330289"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57823"
                           xFract="0.49405842"
                           y3="3.65951"
                           yFract="0.50528103"
                           z3="3.6105"
                           zFract="0.49851405"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54586"
                           xFract="0.48958899"
                           y3="5.41444"
                           yFract="0.7475902"
                           z3="5.48457"
                           zFract="0.75727329"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53717"
                           xFract="0.76453595"
                           y3="3.61426"
                           yFract="0.49903321"
                           z3="5.46559"
                           zFract="0.75465266"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38864"
                           xFract="0.74402791"
                           y3="5.4229"
                           yFract="0.74875831"
                           z3="3.62964"
                           zFract="0.50115678"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s1s17s18;s1s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s12s18s20;s3s11s12s16s25;s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s28s29;s6s13s14s22s24s28s30;s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.752">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21201"
                           xFract="0.99578683"
                           y3="0.00401"
                           yFract="0.00055367"
                           z3="0.05496"
                           zFract="0.00758851"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0222"
                           xFract="0.00306523"
                           y3="1.85865"
                           yFract="0.25663015"
                           z3="1.83579"
                           zFract="0.25347379"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80715"
                           xFract="0.24951937"
                           y3="7.13235"
                           yFract="0.9847879"
                           z3="1.77843"
                           zFract="0.2455539"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86007"
                           xFract="0.25682621"
                           y3="1.85115"
                           yFract="0.2555946"
                           z3="7.20537"
                           zFract="0.99487002"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06698"
                           xFract="0.00924816"
                           y3="7.20497"
                           yFract="0.99481479"
                           z3="3.46646"
                           zFract="0.47862596"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23268"
                           xFract="0.99864081"
                           y3="1.78917"
                           yFract="0.24703681"
                           z3="5.41705"
                           zFract="0.74795058"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82555"
                           xFract="0.25205992"
                           y3="7.17712"
                           yFract="0.99096945"
                           z3="5.50755"
                           zFract="0.76044622"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94199"
                           xFract="0.26813719"
                           y3="1.83228"
                           yFract="0.25298915"
                           z3="3.63812"
                           zFract="0.50232764"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02928"
                           xFract="0.00404279"
                           y3="3.58054"
                           yFract="0.49437737"
                           z3="0.02358"
                           zFract="0.00325577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20568"
                           xFract="0.99491282"
                           y3="5.3535"
                           yFract="0.73917601"
                           z3="1.79636"
                           zFract="0.24802955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82532"
                           xFract="0.25202816"
                           y3="3.59054"
                           yFract="0.49575811"
                           z3="1.81379"
                           zFract="0.25043617"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77859"
                           xFract="0.24557599"
                           y3="5.37884"
                           yFract="0.74267479"
                           z3="0.01598"
                           zFract="0.00220641"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21121"
                           xFract="0.99567637"
                           y3="3.54446"
                           yFract="0.48939569"
                           z3="3.5507"
                           zFract="0.49025726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20634"
                           xFract="0.99500395"
                           y3="5.47425"
                           yFract="0.75584838"
                           z3="5.37121"
                           zFract="0.74162129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7867"
                           xFract="0.24669577"
                           y3="3.68243"
                           yFract="0.50844567"
                           z3="5.45848"
                           zFract="0.75367096"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69466"
                           xFract="0.23398749"
                           y3="5.3963"
                           yFract="0.74508555"
                           z3="3.62976"
                           zFract="0.50117335"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65143"
                           xFract="0.5041654"
                           y3="0.0872"
                           yFract="0.01204"
                           z3="0.08014"
                           zFract="0.0110652"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5673"
                           xFract="0.49254928"
                           y3="1.74947"
                           yFract="0.24155529"
                           z3="1.76787"
                           zFract="0.24409584"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50011"
                           xFract="0.75941895"
                           y3="0.12613"
                           yFract="0.0174152"
                           z3="1.76164"
                           zFract="0.24323565"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45785"
                           xFract="0.75358397"
                           y3="1.78375"
                           yFract="0.24628845"
                           z3="0.03559"
                           zFract="0.00491403"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54824"
                           xFract="0.4899176"
                           y3="0.01146"
                           yFract="0.00158232"
                           z3="3.57335"
                           zFract="0.49338463"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63042"
                           xFract="0.50126448"
                           y3="1.77993"
                           yFract="0.24576101"
                           z3="5.48287"
                           zFract="0.75703857"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42681"
                           xFract="0.74929817"
                           y3="0.03032"
                           yFract="0.00418639"
                           z3="5.48813"
                           zFract="0.75776483"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47475"
                           xFract="0.75591741"
                           y3="1.82138"
                           yFract="0.25148415"
                           z3="3.61342"
                           zFract="0.49891723"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62503"
                           xFract="0.50052026"
                           y3="3.6592"
                           yFract="0.50523823"
                           z3="0.03754"
                           zFract="0.00518328"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60423"
                           xFract="0.49764833"
                           y3="5.52407"
                           yFract="0.76272719"
                           z3="1.82607"
                           zFract="0.25213172"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39345"
                           xFract="0.74469204"
                           y3="3.62808"
                           yFract="0.50094138"
                           z3="1.77732"
                           zFract="0.24540064"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49533"
                           xFract="0.75875896"
                           y3="5.4604"
                           yFract="0.75393606"
                           z3="7.19917"
                           zFract="0.99401397"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57406"
                           xFract="0.49348266"
                           y3="3.66962"
                           yFract="0.50667695"
                           z3="3.61125"
                           zFract="0.49861761"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54114"
                           xFract="0.48893728"
                           y3="5.41712"
                           yFract="0.74796024"
                           z3="5.48479"
                           zFract="0.75730367"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5373"
                           xFract="0.7645539"
                           y3="3.61749"
                           yFract="0.49947919"
                           z3="5.46757"
                           zFract="0.75492605"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38906"
                           xFract="0.7440859"
                           y3="5.42168"
                           yFract="0.74858986"
                           z3="3.62503"
                           zFract="0.50052026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s1s17s18;s1s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s12s18s20;s3s11s12s16s25;s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s28s29;s6s13s14s22s24s28s30;s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.753">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21496"
                           xFract="0.99619414"
                           y3="0.00247"
                           yFract="0.00034104"
                           z3="0.05205"
                           zFract="0.00718672"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02663"
                           xFract="0.00367689"
                           y3="1.85298"
                           yFract="0.25584727"
                           z3="1.84201"
                           zFract="0.25433261"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80435"
                           xFract="0.24913276"
                           y3="7.11565"
                           yFract="0.98248207"
                           z3="1.77438"
                           zFract="0.2449947"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86081"
                           xFract="0.25692839"
                           y3="1.85022"
                           yFract="0.25546619"
                           z3="7.2091"
                           zFract="0.99538503"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07134"
                           xFract="0.00985016"
                           y3="7.19036"
                           yFract="0.99279754"
                           z3="3.4698"
                           zFract="0.47908712"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23198"
                           xFract="0.99854415"
                           y3="1.79701"
                           yFract="0.2481193"
                           z3="5.41265"
                           zFract="0.74734305"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82168"
                           xFract="0.25152557"
                           y3="7.18051"
                           yFract="0.99143752"
                           z3="5.51292"
                           zFract="0.76118767"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9393"
                           xFract="0.26776577"
                           y3="1.83129"
                           yFract="0.25285246"
                           z3="3.64144"
                           zFract="0.50278605"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03561"
                           xFract="0.00491679"
                           y3="3.58675"
                           yFract="0.49523481"
                           z3="0.0238"
                           zFract="0.00328615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20381"
                           xFract="0.99465463"
                           y3="5.35453"
                           yFract="0.73931823"
                           z3="1.79491"
                           zFract="0.24782935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82545"
                           xFract="0.25204611"
                           y3="3.59412"
                           yFract="0.49625241"
                           z3="1.82277"
                           zFract="0.25167607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77966"
                           xFract="0.24572373"
                           y3="5.38087"
                           yFract="0.74295508"
                           z3="0.01688"
                           zFract="0.00233068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21522"
                           xFract="0.99623004"
                           y3="3.5380"
                           yFract="0.48850373"
                           z3="3.55473"
                           zFract="0.4908137"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20117"
                           xFract="0.99429011"
                           y3="5.4697"
                           yFract="0.75522014"
                           z3="5.37235"
                           zFract="0.74177869"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79681"
                           xFract="0.24809169"
                           y3="3.67535"
                           yFract="0.50746811"
                           z3="5.4468"
                           zFract="0.75205826"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70075"
                           xFract="0.23482836"
                           y3="5.40192"
                           yFract="0.74586153"
                           z3="3.63265"
                           zFract="0.50157238"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65066"
                           xFract="0.50405908"
                           y3="0.09196"
                           yFract="0.01269723"
                           z3="0.08038"
                           zFract="0.01109834"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56856"
                           xFract="0.49272326"
                           y3="1.75885"
                           yFract="0.24285042"
                           z3="1.7751"
                           zFract="0.24509411"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4981"
                           xFract="0.75914143"
                           y3="0.12336"
                           yFract="0.01703274"
                           z3="1.76823"
                           zFract="0.24414555"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46507"
                           xFract="0.75458086"
                           y3="1.78649"
                           yFract="0.24666677"
                           z3="0.04529"
                           zFract="0.00625334"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54958"
                           xFract="0.49010262"
                           y3="0.01478"
                           yFract="0.00204073"
                           z3="3.56787"
                           zFract="0.49262798"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63959"
                           xFract="0.50253061"
                           y3="1.78214"
                           yFract="0.24606615"
                           z3="5.47877"
                           zFract="0.75647247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4238"
                           xFract="0.74888257"
                           y3="0.02622"
                           yFract="0.00362028"
                           z3="5.48318"
                           zFract="0.75708137"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46601"
                           xFract="0.75471065"
                           y3="1.81803"
                           yFract="0.25102161"
                           z3="3.61111"
                           zFract="0.49859828"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62084"
                           xFract="0.49994173"
                           y3="3.65864"
                           yFract="0.50516091"
                           z3="0.03069"
                           zFract="0.00423747"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60325"
                           xFract="0.49751302"
                           y3="5.52349"
                           yFract="0.76264711"
                           z3="1.81869"
                           zFract="0.25111273"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3815"
                           xFract="0.74304207"
                           y3="3.6272"
                           yFract="0.50081988"
                           z3="1.76539"
                           zFract="0.24375342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49269"
                           xFract="0.75839445"
                           y3="5.46368"
                           yFract="0.75438894"
                           z3="7.20475"
                           zFract="0.99478441"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57041"
                           xFract="0.49297869"
                           y3="3.67972"
                           yFract="0.5080715"
                           z3="3.61224"
                           zFract="0.4987543"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53725"
                           xFract="0.48840018"
                           y3="5.42007"
                           yFract="0.74836756"
                           z3="5.48468"
                           zFract="0.75728848"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53653"
                           xFract="0.76444759"
                           y3="3.62075"
                           yFract="0.49992931"
                           z3="5.46934"
                           zFract="0.75517044"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38955"
                           xFract="0.74415356"
                           y3="5.42075"
                           yFract="0.74846145"
                           z3="3.62038"
                           zFract="0.49987822"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s1s17s18;s1s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s12s18s20;s3s11s12s16s25;s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s28s29;s6s13s14s22s24s28s30;s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.754">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21869"
                           xFract="0.99670916"
                           y3="0.00099"
                           yFract="0.00013669"
                           z3="0.04862"
                           zFract="0.00671313"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03157"
                           xFract="0.00435898"
                           y3="1.84683"
                           yFract="0.25499812"
                           z3="1.84792"
                           zFract="0.25514862"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80123"
                           xFract="0.24870197"
                           y3="7.09971"
                           yFract="0.98028118"
                           z3="1.77012"
                           zFract="0.24440651"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86091"
                           xFract="0.25694219"
                           y3="1.84895"
                           yFract="0.25529084"
                           z3="7.21301"
                           zFract="0.9959249"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07518"
                           xFract="0.01038036"
                           y3="7.17619"
                           yFract="0.99084104"
                           z3="3.47439"
                           zFract="0.47972088"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23179"
                           xFract="0.99851792"
                           y3="1.80465"
                           yFract="0.24917418"
                           z3="5.40816"
                           zFract="0.7467231"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81747"
                           xFract="0.25094428"
                           y3="7.18455"
                           yFract="0.99199533"
                           z3="5.51797"
                           zFract="0.76188495"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93547"
                           xFract="0.26723695"
                           y3="1.83007"
                           yFract="0.25268401"
                           z3="3.64501"
                           zFract="0.50327897"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04181"
                           xFract="0.00577285"
                           y3="3.59314"
                           yFract="0.4961171"
                           z3="0.0238"
                           zFract="0.00328615"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20184"
                           xFract="0.99438262"
                           y3="5.35574"
                           yFract="0.7394853"
                           z3="1.79346"
                           zFract="0.24762914"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8257"
                           xFract="0.25208063"
                           y3="3.59802"
                           yFract="0.4967909"
                           z3="1.83186"
                           zFract="0.25293116"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78072"
                           xFract="0.24587009"
                           y3="5.3832"
                           yFract="0.74327679"
                           z3="0.01781"
                           zFract="0.00245909"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21951"
                           xFract="0.99682238"
                           y3="3.5321"
                           yFract="0.4876891"
                           z3="3.55951"
                           zFract="0.49147369"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19608"
                           xFract="0.99358732"
                           y3="5.46502"
                           yFract="0.75457396"
                           z3="5.37381"
                           zFract="0.74198028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80689"
                           xFract="0.24948347"
                           y3="3.66755"
                           yFract="0.50639114"
                           z3="5.4347"
                           zFract="0.75038757"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70776"
                           xFract="0.23579625"
                           y3="5.40756"
                           yFract="0.74664026"
                           z3="3.63547"
                           zFract="0.50196175"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64969"
                           xFract="0.50392515"
                           y3="0.09566"
                           yFract="0.0132081"
                           z3="0.0798"
                           zFract="0.01101826"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5702"
                           xFract="0.4929497"
                           y3="1.76916"
                           yFract="0.24427396"
                           z3="1.78303"
                           zFract="0.24618904"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4955"
                           xFract="0.75878244"
                           y3="0.11936"
                           yFract="0.01648044"
                           z3="1.77578"
                           zFract="0.245188"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47235"
                           xFract="0.75558604"
                           y3="1.79012"
                           yFract="0.24716798"
                           z3="0.05458"
                           zFract="0.00753605"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55161"
                           xFract="0.49038291"
                           y3="0.01783"
                           yFract="0.00246185"
                           z3="3.56301"
                           zFract="0.49195695"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64911"
                           xFract="0.50384507"
                           y3="1.78487"
                           yFract="0.24644309"
                           z3="5.47418"
                           zFract="0.75583871"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42065"
                           xFract="0.74844764"
                           y3="0.02183"
                           yFract="0.00301414"
                           z3="5.4774"
                           zFract="0.75628331"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45644"
                           xFract="0.75338929"
                           y3="1.81445"
                           yFract="0.2505273"
                           z3="3.60893"
                           zFract="0.49829728"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61681"
                           xFract="0.4993853"
                           y3="3.65794"
                           yFract="0.50506426"
                           z3="0.02348"
                           zFract="0.00324196"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60282"
                           xFract="0.49745365"
                           y3="5.5221"
                           yFract="0.76245519"
                           z3="1.8110"
                           zFract="0.25005095"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36928"
                           xFract="0.74135481"
                           y3="3.62628"
                           yFract="0.50069285"
                           z3="1.75358"
                           zFract="0.24212277"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48936"
                           xFract="0.75793466"
                           y3="5.46677"
                           yFract="0.75481559"
                           z3="7.21072"
                           zFract="0.99560871"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56733"
                           xFract="0.49255342"
                           y3="3.68978"
                           yFract="0.50946051"
                           z3="3.61343"
                           zFract="0.49891861"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53423"
                           xFract="0.48798319"
                           y3="5.42334"
                           yFract="0.74881906"
                           z3="5.48425"
                           zFract="0.75722911"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53483"
                           xFract="0.76421286"
                           y3="3.62402"
                           yFract="0.50038081"
                           z3="5.4709"
                           zFract="0.75538583"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39011"
                           xFract="0.74423088"
                           y3="5.42009"
                           yFract="0.74837032"
                           z3="3.61566"
                           zFract="0.49922651"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;s2;;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s1s17s18;s1s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s12s18s20;s3s11s12s16s25;s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s28s29;s6s13s14s22s24s28;s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.755">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2231"
                           xFract="0.99731806"
                           y3="7.24213"
                           yFract="0.9999456"
                           z3="0.04467"
                           zFract="0.00616774"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03701"
                           xFract="0.0051101"
                           y3="1.84021"
                           yFract="0.25408407"
                           z3="1.85351"
                           zFract="0.25592045"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7978"
                           xFract="0.24822838"
                           y3="7.0847"
                           yFract="0.9782087"
                           z3="1.76569"
                           zFract="0.24379484"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86036"
                           xFract="0.25686625"
                           y3="1.84736"
                           yFract="0.2550713"
                           z3="7.2171"
                           zFract="0.99648962"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07846"
                           xFract="0.01083324"
                           y3="7.16255"
                           yFract="0.98895772"
                           z3="3.48022"
                           zFract="0.48052585"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23207"
                           xFract="0.99855658"
                           y3="1.81204"
                           yFract="0.25019455"
                           z3="5.40361"
                           zFract="0.74609487"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81296"
                           xFract="0.25032157"
                           y3="7.18923"
                           yFract="0.99264152"
                           z3="5.52264"
                           zFract="0.76252975"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93053"
                           xFract="0.26655486"
                           y3="1.82858"
                           yFract="0.25247828"
                           z3="3.6488"
                           zFract="0.50380227"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04789"
                           xFract="0.00661234"
                           y3="3.59965"
                           yFract="0.49701596"
                           z3="0.02358"
                           zFract="0.00325577"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19974"
                           xFract="0.99409267"
                           y3="5.35707"
                           yFract="0.73966893"
                           z3="1.79204"
                           zFract="0.24743308"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82605"
                           xFract="0.25212895"
                           y3="3.60225"
                           yFract="0.49737495"
                           z3="1.84098"
                           zFract="0.25419039"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78177"
                           xFract="0.24601506"
                           y3="5.38576"
                           yFract="0.74363026"
                           z3="0.01868"
                           zFract="0.00257921"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22401"
                           xFract="0.99744371"
                           y3="3.52681"
                           yFract="0.48695869"
                           z3="3.56497"
                           zFract="0.49222757"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19114"
                           xFract="0.99290524"
                           y3="5.4602"
                           yFract="0.75390844"
                           z3="5.37561"
                           zFract="0.74222881"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81687"
                           xFract="0.25086144"
                           y3="3.65907"
                           yFract="0.50522028"
                           z3="5.42227"
                           zFract="0.74867132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71567"
                           xFract="0.23688841"
                           y3="5.41316"
                           yFract="0.74741347"
                           z3="3.63824"
                           zFract="0.50234421"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64854"
                           xFract="0.50376637"
                           y3="0.09836"
                           yFract="0.0135809"
                           z3="0.07843"
                           zFract="0.0108291"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57219"
                           xFract="0.49322446"
                           y3="1.78033"
                           yFract="0.24581624"
                           z3="1.79158"
                           zFract="0.24736956"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49234"
                           xFract="0.75834612"
                           y3="0.11415"
                           yFract="0.01576108"
                           z3="1.78422"
                           zFract="0.24635334"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47966"
                           xFract="0.75659535"
                           y3="1.79455"
                           yFract="0.24777964"
                           z3="0.06338"
                           zFract="0.00875109"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55429"
                           xFract="0.49075295"
                           y3="0.02055"
                           yFract="0.00283741"
                           z3="3.55879"
                           zFract="0.49137428"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65895"
                           xFract="0.50520371"
                           y3="1.78809"
                           yFract="0.24688769"
                           z3="5.46916"
                           zFract="0.75514558"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41739"
                           xFract="0.74799752"
                           y3="0.0172"
                           yFract="0.00237486"
                           z3="5.47084"
                           zFract="0.75537755"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44608"
                           xFract="0.75195885"
                           y3="1.81068"
                           yFract="0.25000677"
                           z3="3.6069"
                           zFract="0.49801699"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61292"
                           xFract="0.49884819"
                           y3="3.65707"
                           yFract="0.50494413"
                           z3="0.0159"
                           zFract="0.00219537"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60298"
                           xFract="0.49747574"
                           y3="5.51991"
                           yFract="0.76215281"
                           z3="1.80303"
                           zFract="0.2489505"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3569"
                           xFract="0.73964546"
                           y3="3.62536"
                           yFract="0.50056582"
                           z3="1.74199"
                           zFract="0.2405225"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48532"
                           xFract="0.75737685"
                           y3="5.4697"
                           yFract="0.75522014"
                           z3="7.21704"
                           zFract="0.99648134"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56488"
                           xFract="0.49221514"
                           y3="3.69975"
                           yFract="0.51083711"
                           z3="3.61484"
                           zFract="0.49911329"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53212"
                           xFract="0.48769186"
                           y3="5.42696"
                           yFract="0.74931888"
                           z3="5.48349"
                           zFract="0.75712417"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.53218"
                           xFract="0.76384697"
                           y3="3.62728"
                           yFract="0.50083093"
                           z3="5.47227"
                           zFract="0.75557499"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39073"
                           xFract="0.74431648"
                           y3="5.41967"
                           yFract="0.74831233"
                           z3="3.61089"
                           zFract="0.4985679"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;s2;s1;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s12s18s20;s3s11s12s16s25;s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s28s29;s6s13s14s22s24s28;s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.756">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22811"
                           xFract="0.99800981"
                           y3="7.24085"
                           yFract="0.99976887"
                           z3="0.04023"
                           zFract="0.00555469"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04292"
                           xFract="0.00592611"
                           y3="1.83313"
                           yFract="0.25310651"
                           z3="1.85877"
                           zFract="0.25664672"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7941"
                           xFract="0.24771751"
                           y3="7.07075"
                           yFract="0.97628258"
                           z3="1.76114"
                           zFract="0.24316661"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85919"
                           xFract="0.25670471"
                           y3="1.84548"
                           yFract="0.25481172"
                           z3="7.22136"
                           zFract="0.99707781"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08111"
                           xFract="0.01119913"
                           y3="7.14956"
                           yFract="0.98716414"
                           z3="3.48729"
                           zFract="0.48150203"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23278"
                           xFract="0.99865461"
                           y3="1.81912"
                           yFract="0.25117211"
                           z3="5.39906"
                           zFract="0.74546664"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80818"
                           xFract="0.24966158"
                           y3="7.19456"
                           yFract="0.99337745"
                           z3="5.52689"
                           zFract="0.76311656"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92452"
                           xFract="0.26572504"
                           y3="1.82678"
                           yFract="0.25222975"
                           z3="3.6528"
                           zFract="0.50435456"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05384"
                           xFract="0.00743387"
                           y3="3.60624"
                           yFract="0.49792586"
                           z3="0.02315"
                           zFract="0.0031964"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1975"
                           xFract="0.99378338"
                           y3="5.35846"
                           yFract="0.73986086"
                           z3="1.79067"
                           zFract="0.24724392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82648"
                           xFract="0.25218833"
                           y3="3.60679"
                           yFract="0.4980018"
                           z3="1.85007"
                           zFract="0.25544548"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7828"
                           xFract="0.24615728"
                           y3="5.38847"
                           yFract="0.74400444"
                           z3="0.01938"
                           zFract="0.00267586"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22864"
                           xFract="0.99808299"
                           y3="3.5222"
                           yFract="0.48632217"
                           z3="3.57103"
                           zFract="0.4930643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18641"
                           xFract="0.99225215"
                           y3="5.45523"
                           yFract="0.75322222"
                           z3="5.37773"
                           zFract="0.74252153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82669"
                           xFract="0.25221732"
                           y3="3.64996"
                           yFract="0.50396243"
                           z3="5.40964"
                           zFract="0.74692745"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72445"
                           xFract="0.2381007"
                           y3="5.41869"
                           yFract="0.74817702"
                           z3="3.64098"
                           zFract="0.50272253"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64725"
                           xFract="0.50358825"
                           y3="0.10013"
                           yFract="0.01382529"
                           z3="0.07631"
                           zFract="0.01053638"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57448"
                           xFract="0.49354065"
                           y3="1.79227"
                           yFract="0.24746483"
                           z3="1.80068"
                           zFract="0.24862603"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48866"
                           xFract="0.75783801"
                           y3="0.10775"
                           yFract="0.01487741"
                           z3="1.79347"
                           zFract="0.24763052"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48699"
                           xFract="0.75760743"
                           y3="1.79971"
                           yFract="0.2484921"
                           z3="0.07163"
                           zFract="0.0098902"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5576"
                           xFract="0.49120997"
                           y3="0.02292"
                           yFract="0.00316464"
                           z3="3.55522"
                           zFract="0.49088136"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66905"
                           xFract="0.50659825"
                           y3="1.79179"
                           yFract="0.24739856"
                           z3="5.46375"
                           zFract="0.7543986"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41408"
                           xFract="0.7475405"
                           y3="0.01236"
                           yFract="0.00170659"
                           z3="5.46356"
                           zFract="0.75437237"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43506"
                           xFract="0.75043728"
                           y3="1.80681"
                           yFract="0.24947242"
                           z3="3.60501"
                           zFract="0.49775603"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60913"
                           xFract="0.49832489"
                           y3="3.65603"
                           yFract="0.50480054"
                           z3="0.00796"
                           zFract="0.00109906"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60375"
                           xFract="0.49758206"
                           y3="5.5169"
                           yFract="0.76173721"
                           z3="1.79482"
                           zFract="0.24781692"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34452"
                           xFract="0.73793611"
                           y3="3.62446"
                           yFract="0.50044156"
                           z3="1.73074"
                           zFract="0.23896918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48059"
                           xFract="0.75672376"
                           y3="5.47247"
                           yFract="0.7556026"
                           z3="7.22366"
                           zFract="0.99739538"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56312"
                           xFract="0.49197214"
                           y3="3.70956"
                           yFract="0.51219161"
                           z3="3.61643"
                           zFract="0.49933283"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53093"
                           xFract="0.48752755"
                           y3="5.43095"
                           yFract="0.7498698"
                           z3="5.48243"
                           zFract="0.75697782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52858"
                           xFract="0.7633499"
                           y3="3.63053"
                           yFract="0.50127966"
                           z3="5.47343"
                           zFract="0.75573516"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39141"
                           xFract="0.74441037"
                           y3="5.41948"
                           yFract="0.74828609"
                           z3="3.60605"
                           zFract="0.49789963"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;s2;s1;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s11s12s18s20;s3s11s12s16s25;s10s13s18s20s24s25s26;s14;s8s11s15s16s18s22s24s26s27;s7s15s16s28s29;s6s13s14s22s24s28s30;s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.757">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2336"
                           xFract="0.99876783"
                           y3="7.23971"
                           yFract="0.99961146"
                           z3="0.03531"
                           zFract="0.00487537"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04926"
                           xFract="0.0068015"
                           y3="1.82561"
                           yFract="0.2520682"
                           z3="1.86368"
                           zFract="0.25732466"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79017"
                           xFract="0.24717488"
                           y3="7.05802"
                           yFract="0.9745249"
                           z3="1.75655"
                           zFract="0.24253285"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85742"
                           xFract="0.25646032"
                           y3="1.84335"
                           yFract="0.25451762"
                           z3="7.22578"
                           zFract="0.9976881"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08309"
                           xFract="0.01147252"
                           y3="7.13734"
                           yFract="0.98547689"
                           z3="3.49559"
                           zFract="0.48264804"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23386"
                           xFract="0.99880373"
                           y3="1.82583"
                           yFract="0.25209858"
                           z3="5.39456"
                           zFract="0.74484531"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80317"
                           xFract="0.24896983"
                           y3="7.20053"
                           yFract="0.99420175"
                           z3="5.53066"
                           zFract="0.7636371"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91751"
                           xFract="0.26475715"
                           y3="1.82462"
                           yFract="0.25193151"
                           z3="3.65696"
                           zFract="0.50492894"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05965"
                           xFract="0.00823608"
                           y3="3.61285"
                           yFract="0.49883853"
                           z3="0.02252"
                           zFract="0.00310941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1951"
                           xFract="0.99345201"
                           y3="5.35983"
                           yFract="0.74005002"
                           z3="1.78939"
                           zFract="0.24706718"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82696"
                           xFract="0.2522546"
                           y3="3.61165"
                           yFract="0.49867284"
                           z3="1.85907"
                           zFract="0.25668814"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78383"
                           xFract="0.24629949"
                           y3="5.39124"
                           yFract="0.7443869"
                           z3="0.01984"
                           zFract="0.00273938"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2333"
                           xFract="0.99872641"
                           y3="3.51835"
                           yFract="0.48579059"
                           z3="3.57763"
                           zFract="0.49397558"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18196"
                           xFract="0.99163772"
                           y3="5.45011"
                           yFract="0.75251528"
                           z3="5.38019"
                           zFract="0.74286119"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83628"
                           xFract="0.25354144"
                           y3="3.6403"
                           yFract="0.50262864"
                           z3="5.39694"
                           zFract="0.74517392"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73405"
                           xFract="0.2394262"
                           y3="5.42411"
                           yFract="0.74892537"
                           z3="3.64371"
                           zFract="0.50309947"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64585"
                           xFract="0.50339495"
                           y3="0.10103"
                           yFract="0.01394956"
                           z3="0.07348"
                           zFract="0.01014563"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57702"
                           xFract="0.49389136"
                           y3="1.80487"
                           yFract="0.24920456"
                           z3="1.81023"
                           zFract="0.24994463"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4845"
                           xFract="0.75726363"
                           y3="0.10022"
                           yFract="0.01383772"
                           z3="1.80344"
                           zFract="0.24900711"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49433"
                           xFract="0.75862089"
                           y3="1.80548"
                           yFract="0.24928878"
                           z3="0.07928"
                           zFract="0.01094646"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56146"
                           xFract="0.49174293"
                           y3="0.02491"
                           yFract="0.00343941"
                           z3="3.5523"
                           zFract="0.49047818"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67935"
                           xFract="0.50802041"
                           y3="1.79592"
                           yFract="0.2479688"
                           z3="5.45801"
                           zFract="0.75360606"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41075"
                           xFract="0.74708071"
                           y3="0.00735"
                           yFract="0.00101484"
                           z3="5.45561"
                           zFract="0.75327469"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42347"
                           xFract="0.74883701"
                           y3="1.8029"
                           yFract="0.24893255"
                           z3="3.60328"
                           zFract="0.49751716"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60541"
                           xFract="0.49781126"
                           y3="3.65479"
                           yFract="0.50462933"
                           z3="7.24218"
                           zFract="0.9999525"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60516"
                           xFract="0.49777674"
                           y3="5.51309"
                           yFract="0.76121115"
                           z3="1.7864"
                           zFract="0.24665434"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33226"
                           xFract="0.73624333"
                           y3="3.62361"
                           yFract="0.5003242"
                           z3="1.71995"
                           zFract="0.23747936"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47517"
                           xFract="0.7559754"
                           y3="5.47508"
                           yFract="0.75596298"
                           z3="7.23052"
                           zFract="0.99834257"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5621"
                           xFract="0.4918313"
                           y3="3.71914"
                           yFract="0.51351435"
                           z3="3.61819"
                           zFract="0.49957584"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53069"
                           xFract="0.48749441"
                           y3="5.43534"
                           yFract="0.75047594"
                           z3="5.48107"
                           zFract="0.75679004"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.52402"
                           xFract="0.76272029"
                           y3="3.63375"
                           yFract="0.50172426"
                           z3="5.4744"
                           zFract="0.75586909"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39215"
                           xFract="0.74451255"
                           y3="5.41947"
                           yFract="0.74828471"
                           z3="3.60115"
                           zFract="0.49722307"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;s2;s1;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12s16;s10s13s18s20s24s26;s14s25;s8s11s15s16s18s22s24s26s27;s7s15s16s25s28s29;s6s13s14s22s24s25s28s30;s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.758">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23944"
                           xFract="0.99957418"
                           y3="7.23872"
                           yFract="0.99947477"
                           z3="0.02996"
                           zFract="0.00413668"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05599"
                           xFract="0.00773073"
                           y3="1.81768"
                           yFract="0.25097328"
                           z3="1.86826"
                           zFract="0.25795703"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78605"
                           xFract="0.24660602"
                           y3="7.04666"
                           yFract="0.97295639"
                           z3="1.75198"
                           zFract="0.24190186"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85507"
                           xFract="0.25613584"
                           y3="1.84099"
                           yFract="0.25419177"
                           z3="7.23036"
                           zFract="0.99832048"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08437"
                           xFract="0.01164925"
                           y3="7.12598"
                           yFract="0.98390837"
                           z3="3.5051"
                           zFract="0.48396112"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23525"
                           xFract="0.99899565"
                           y3="1.83209"
                           yFract="0.25296292"
                           z3="5.39017"
                           zFract="0.74423916"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79799"
                           xFract="0.24825461"
                           y3="7.20711"
                           yFract="0.99511027"
                           z3="5.53392"
                           zFract="0.76408722"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90956"
                           xFract="0.26365946"
                           y3="1.82205"
                           yFract="0.25157666"
                           z3="3.66123"
                           zFract="0.50551852"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06528"
                           xFract="0.00901343"
                           y3="3.61942"
                           yFract="0.49974567"
                           z3="0.02167"
                           zFract="0.00299205"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19255"
                           xFract="0.99309992"
                           y3="5.36112"
                           yFract="0.74022813"
                           z3="1.78823"
                           zFract="0.24690702"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82747"
                           xFract="0.25232502"
                           y3="3.61679"
                           yFract="0.49938254"
                           z3="1.86789"
                           zFract="0.25790595"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78485"
                           xFract="0.24644033"
                           y3="5.39399"
                           yFract="0.7447666"
                           z3="0.01994"
                           zFract="0.00275318"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23791"
                           xFract="0.99936293"
                           y3="3.51529"
                           yFract="0.48536808"
                           z3="3.58468"
                           zFract="0.494949"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17784"
                           xFract="0.99106886"
                           y3="5.44483"
                           yFract="0.75178626"
                           z3="5.38297"
                           zFract="0.74324503"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84557"
                           xFract="0.25482415"
                           y3="3.63017"
                           yFract="0.50122996"
                           z3="5.3843"
                           zFract="0.74342867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74443"
                           xFract="0.2408594"
                           y3="5.42939"
                           yFract="0.7496544"
                           z3="3.64646"
                           zFract="0.50347917"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64438"
                           xFract="0.50319198"
                           y3="0.10115"
                           yFract="0.01396613"
                           z3="0.0700"
                           zFract="0.00966514"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57975"
                           xFract="0.4942683"
                           y3="1.8180"
                           yFract="0.25101746"
                           z3="1.82012"
                           zFract="0.25131018"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47992"
                           xFract="0.75663125"
                           y3="0.09162"
                           yFract="0.01265029"
                           z3="1.81399"
                           zFract="0.25046379"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50163"
                           xFract="0.75962883"
                           y3="1.81172"
                           yFract="0.25015036"
                           z3="0.08626"
                           zFract="0.01191021"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56582"
                           xFract="0.49234493"
                           y3="0.02649"
                           yFract="0.00365756"
                           z3="3.55003"
                           zFract="0.49016475"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68979"
                           xFract="0.50946189"
                           y3="1.80046"
                           yFract="0.24859566"
                           z3="5.45201"
                           zFract="0.75277762"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40745"
                           xFract="0.74662507"
                           y3="0.0022"
                           yFract="0.00030376"
                           z3="5.44706"
                           zFract="0.75209416"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41146"
                           xFract="0.74717875"
                           y3="1.79904"
                           yFract="0.24839959"
                           z3="3.60169"
                           zFract="0.49729763"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60173"
                           xFract="0.49730315"
                           y3="3.65335"
                           yFract="0.5044305"
                           z3="7.23351"
                           zFract="0.99875541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6072"
                           xFract="0.49805841"
                           y3="5.5085"
                           yFract="0.76057739"
                           z3="1.77784"
                           zFract="0.24547243"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32029"
                           xFract="0.73459059"
                           y3="3.62285"
                           yFract="0.50021926"
                           z3="1.70974"
                           zFract="0.23606964"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46911"
                           xFract="0.75513868"
                           y3="5.47758"
                           yFract="0.75630816"
                           z3="7.23754"
                           zFract="0.99931184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5619"
                           xFract="0.49180369"
                           y3="3.72843"
                           yFract="0.51479705"
                           z3="3.62009"
                           zFract="0.49983818"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53139"
                           xFract="0.48759107"
                           y3="5.44013"
                           yFract="0.75113731"
                           z3="5.47944"
                           zFract="0.75656498"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51853"
                           xFract="0.76196227"
                           y3="3.63693"
                           yFract="0.50216333"
                           z3="5.47517"
                           zFract="0.7559754"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39295"
                           xFract="0.74462301"
                           y3="5.41962"
                           yFract="0.74830543"
                           z3="3.59622"
                           zFract="0.49654237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s2;s2;s1;s2s8s9;s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s15s21;s6s21s22;s6s13s18s19s21s22s23;s4s15s22;s3s11s12s16;s10s13s18s20s24s26;s14s25;s8s11s15s16s18s22s24s26s27;s7s15s16s25s28s29;s6s13s14s22s24s25s28s30;s10s13s14s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.759">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00297"
                           xFract="0.00041008"
                           y3="7.23791"
                           yFract="0.99936293"
                           z3="0.0242"
                           zFract="0.00334138"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06303"
                           xFract="0.00870277"
                           y3="1.80936"
                           yFract="0.24982451"
                           z3="1.8725"
                           zFract="0.25854246"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7818"
                           xFract="0.24601921"
                           y3="7.0368"
                           yFract="0.97159499"
                           z3="1.74754"
                           zFract="0.24128881"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85219"
                           xFract="0.25573819"
                           y3="1.83846"
                           yFract="0.25384244"
                           z3="7.2351"
                           zFract="0.99897494"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08491"
                           xFract="0.01172381"
                           y3="7.1156"
                           yFract="0.98247517"
                           z3="3.51577"
                           zFract="0.48543436"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23689"
                           xFract="0.99922209"
                           y3="1.83786"
                           yFract="0.2537596"
                           z3="5.38596"
                           zFract="0.74365787"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79269"
                           xFract="0.24752282"
                           y3="7.21428"
                           yFract="0.99610025"
                           z3="5.53661"
                           zFract="0.76445863"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90077"
                           xFract="0.2624458"
                           y3="1.81902"
                           yFract="0.2511583"
                           z3="3.66557"
                           zFract="0.50611776"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07073"
                           xFract="0.00976593"
                           y3="3.6259"
                           yFract="0.50064038"
                           z3="0.02062"
                           zFract="0.00284707"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18984"
                           xFract="0.99272574"
                           y3="5.36229"
                           yFract="0.74038968"
                           z3="1.78723"
                           zFract="0.24676894"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82797"
                           xFract="0.25239405"
                           y3="3.6222"
                           yFract="0.50012951"
                           z3="1.87646"
                           zFract="0.25908923"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78587"
                           xFract="0.24658116"
                           y3="5.39664"
                           yFract="0.7451325"
                           z3="0.0196"
                           zFract="0.00270624"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.24237"
                           xFract="0.99997874"
                           y3="3.51309"
                           yFract="0.48506432"
                           z3="3.59207"
                           zFract="0.49596936"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17413"
                           xFract="0.99055661"
                           y3="5.4394"
                           yFract="0.75103652"
                           z3="5.38608"
                           zFract="0.74367444"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85449"
                           xFract="0.25605576"
                           y3="3.61966"
                           yFract="0.49977881"
                           z3="5.37189"
                           zFract="0.74171518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75552"
                           xFract="0.24239064"
                           y3="5.43451"
                           yFract="0.75036134"
                           z3="3.64922"
                           zFract="0.50386026"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64289"
                           xFract="0.50298625"
                           y3="0.10059"
                           yFract="0.0138888"
                           z3="0.06593"
                           zFract="0.00910318"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58259"
                           xFract="0.49466043"
                           y3="1.83152"
                           yFract="0.25288422"
                           z3="1.83024"
                           zFract="0.25270748"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47498"
                           xFract="0.75594917"
                           y3="0.08206"
                           yFract="0.0113303"
                           z3="1.8250"
                           zFract="0.25198398"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50888"
                           xFract="0.76062986"
                           y3="1.8183"
                           yFract="0.25105888"
                           z3="0.09251"
                           zFract="0.01277317"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57058"
                           xFract="0.49300216"
                           y3="0.02763"
                           yFract="0.00381497"
                           z3="3.5484"
                           zFract="0.4899397"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70027"
                           xFract="0.5109089"
                           y3="1.80535"
                           yFract="0.24927083"
                           z3="5.44582"
                           zFract="0.75192295"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40423"
                           xFract="0.74618048"
                           y3="7.23948"
                           yFract="0.9995797"
                           z3="5.43801"
                           zFract="0.7508446"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39918"
                           xFract="0.7454832"
                           y3="1.79533"
                           yFract="0.24788734"
                           z3="3.60024"
                           zFract="0.49709742"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59806"
                           xFract="0.49679642"
                           y3="3.6517"
                           yFract="0.50420268"
                           z3="7.22451"
                           zFract="0.99751275"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60984"
                           xFract="0.49842293"
                           y3="5.50318"
                           yFract="0.75984284"
                           z3="1.76919"
                           zFract="0.2442781"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30874"
                           xFract="0.73299585"
                           y3="3.62223"
                           yFract="0.50013366"
                           z3="1.70025"
                           zFract="0.23475932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46244"
                           xFract="0.75421773"
                           y3="5.47996"
                           yFract="0.75663677"
                           z3="0.00213"
                           zFract="0.0002941"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56255"
                           xFract="0.49189343"
                           y3="3.73733"
                           yFract="0.5160259"
                           z3="3.6221"
                           zFract="0.50011571"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53302"
                           xFract="0.48781613"
                           y3="5.44534"
                           yFract="0.75185667"
                           z3="5.47757"
                           zFract="0.75630678"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51212"
                           xFract="0.76107722"
                           y3="3.64005"
                           yFract="0.50259412"
                           z3="5.47575"
                           zFract="0.75605549"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39382"
                           xFract="0.74474313"
                           y3="5.41988"
                           yFract="0.74834132"
                           z3="3.59127"
                           zFract="0.4958589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;s5;s2;s2;;s2s8s9;s1s3s9s11;s6s10;s13;s4s8;s3s5s7s11s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s15s21;s14;s6s13s18s19s21s22;s4s15s22;s3s11s12s16;s10s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23s25s29;s6s13s14s22s24s25s30;s10s13s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.760">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00908"
                           xFract="0.00125371"
                           y3="7.2373"
                           yFract="0.9992787"
                           z3="0.0181"
                           zFract="0.00249913"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07033"
                           xFract="0.0097107"
                           y3="1.8007"
                           yFract="0.24862879"
                           z3="1.87642"
                           zFract="0.25908371"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77748"
                           xFract="0.24542273"
                           y3="7.02856"
                           yFract="0.97045726"
                           z3="1.74331"
                           zFract="0.24070476"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84883"
                           xFract="0.25527427"
                           y3="1.8358"
                           yFract="0.25347517"
                           z3="7.23997"
                           zFract="0.99964736"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08471"
                           xFract="0.0116962"
                           y3="7.10628"
                           yFract="0.98118833"
                           z3="3.52755"
                           zFract="0.48706086"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23869"
                           xFract="0.99947063"
                           y3="1.84307"
                           yFract="0.25447896"
                           z3="5.3820"
                           zFract="0.7431111"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78735"
                           xFract="0.24678551"
                           y3="7.22199"
                           yFract="0.9971648"
                           z3="5.53867"
                           zFract="0.76474306"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89125"
                           xFract="0.26113134"
                           y3="1.81549"
                           yFract="0.2506709"
                           z3="3.66991"
                           zFract="0.506717"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07596"
                           xFract="0.01048806"
                           y3="3.63221"
                           yFract="0.50151163"
                           z3="0.01937"
                           zFract="0.00267448"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18698"
                           xFract="0.99233085"
                           y3="5.36329"
                           yFract="0.74052775"
                           z3="1.7864"
                           zFract="0.24665434"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82844"
                           xFract="0.25245895"
                           y3="3.62785"
                           yFract="0.50090963"
                           z3="1.88471"
                           zFract="0.26022834"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7869"
                           xFract="0.24672338"
                           y3="5.3991"
                           yFract="0.74547216"
                           z3="0.01873"
                           zFract="0.00258612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00407"
                           xFract="0.00056196"
                           y3="3.51179"
                           yFract="0.48488483"
                           z3="3.59971"
                           zFract="0.49702424"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17088"
                           xFract="0.99010787"
                           y3="5.43382"
                           yFract="0.75026607"
                           z3="5.3895"
                           zFract="0.74414665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86297"
                           xFract="0.25722662"
                           y3="3.60888"
                           yFract="0.49829038"
                           z3="5.35985"
                           zFract="0.74005278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76724"
                           xFract="0.24400886"
                           y3="5.43946"
                           yFract="0.7510448"
                           z3="3.65202"
                           zFract="0.50424686"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64141"
                           xFract="0.5027819"
                           y3="0.09943"
                           yFract="0.01372864"
                           z3="0.06132"
                           zFract="0.00846666"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58548"
                           xFract="0.49505946"
                           y3="1.84528"
                           yFract="0.25478411"
                           z3="1.84046"
                           zFract="0.25411859"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46973"
                           xFract="0.75522428"
                           y3="0.07165"
                           yFract="0.00989296"
                           z3="1.83632"
                           zFract="0.25354697"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51603"
                           xFract="0.76161708"
                           y3="1.82505"
                           yFract="0.25199088"
                           z3="0.09801"
                           zFract="0.01353258"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57565"
                           xFract="0.4937022"
                           y3="0.02832"
                           yFract="0.00391024"
                           z3="3.54739"
                           zFract="0.48980024"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71071"
                           xFract="0.51235039"
                           y3="1.81053"
                           yFract="0.24998605"
                           z3="5.43951"
                           zFract="0.75105171"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40114"
                           xFract="0.74575383"
                           y3="7.23418"
                           yFract="0.99884792"
                           z3="5.42852"
                           zFract="0.74953428"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3868"
                           xFract="0.74377386"
                           y3="1.79184"
                           yFract="0.24740546"
                           z3="3.59891"
                           zFract="0.49691378"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59436"
                           xFract="0.49628555"
                           y3="3.64981"
                           yFract="0.50394172"
                           z3="7.2152"
                           zFract="0.99622728"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61304"
                           xFract="0.49886476"
                           y3="5.49718"
                           yFract="0.7590144"
                           z3="1.76051"
                           zFract="0.24307962"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2978"
                           xFract="0.73148532"
                           y3="3.62179"
                           yFract="0.5000729"
                           z3="1.6916"
                           zFract="0.23356498"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45523"
                           xFract="0.75322222"
                           y3="5.48226"
                           yFract="0.75695434"
                           z3="0.00924"
                           zFract="0.0012758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56413"
                           xFract="0.49211159"
                           y3="3.74576"
                           yFract="0.51718986"
                           z3="3.62419"
                           zFract="0.50040428"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53555"
                           xFract="0.48816545"
                           y3="5.45095"
                           yFract="0.75263127"
                           z3="5.47549"
                           zFract="0.75601959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50486"
                           xFract="0.7600748"
                           y3="3.64311"
                           yFract="0.50301663"
                           z3="5.47613"
                           zFract="0.75610795"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39477"
                           xFract="0.7448743"
                           y3="5.42022"
                           yFract="0.74838827"
                           z3="3.58632"
                           zFract="0.49517544"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;s5;s2;s2;;s2s8s9;s1s3s9s11;s2s8s11;;s4s8s13;s3s5s7s11s13s15;;s8s11s17;s17s18;s17s18s19;s8s18s19;s4s8s15s21;s14;s6s18s19s21s22;s4s15s22;s3s11s12s16;s10s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23s25s29;s6s14s22s24s25s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.761">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01511"
                           xFract="0.00208629"
                           y3="7.23687"
                           yFract="0.99921933"
                           z3="0.0117"
                           zFract="0.00161546"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0778"
                           xFract="0.01074211"
                           y3="1.79175"
                           yFract="0.24739304"
                           z3="1.88001"
                           zFract="0.2595794"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77317"
                           xFract="0.24482763"
                           y3="7.02203"
                           yFract="0.96955564"
                           z3="1.73939"
                           zFract="0.24016351"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84504"
                           xFract="0.25475097"
                           y3="1.83304"
                           yFract="0.25309409"
                           z3="0.00245"
                           zFract="0.00033828"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08375"
                           xFract="0.01156365"
                           y3="7.09808"
                           yFract="0.98005612"
                           z3="3.54034"
                           zFract="0.48882682"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24057"
                           xFract="0.9997302"
                           y3="1.84767"
                           yFract="0.2551141"
                           z3="5.37837"
                           zFract="0.7426099"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78204"
                           xFract="0.24605234"
                           y3="7.23018"
                           yFract="0.99829562"
                           z3="5.54008"
                           zFract="0.76493775"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88113"
                           xFract="0.25973404"
                           y3="1.8114"
                           yFract="0.25010618"
                           z3="3.67417"
                           zFract="0.50730519"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08094"
                           xFract="0.01117566"
                           y3="3.6383"
                           yFract="0.50235249"
                           z3="0.01792"
                           zFract="0.00247428"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18399"
                           xFract="0.99191801"
                           y3="5.36408"
                           yFract="0.74063683"
                           z3="1.78579"
                           zFract="0.24657012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82884"
                           xFract="0.25251418"
                           y3="3.6337"
                           yFract="0.50171736"
                           z3="1.89256"
                           zFract="0.26131222"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78795"
                           xFract="0.24686836"
                           y3="5.40131"
                           yFract="0.7457773"
                           z3="0.01724"
                           zFract="0.00238039"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00798"
                           xFract="0.00110183"
                           y3="3.51142"
                           yFract="0.48483374"
                           z3="3.6075"
                           zFract="0.49809983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16814"
                           xFract="0.98972955"
                           y3="5.42809"
                           yFract="0.74947491"
                           z3="5.39324"
                           zFract="0.74466305"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87095"
                           xFract="0.25832845"
                           y3="3.59795"
                           yFract="0.49678123"
                           z3="5.34834"
                           zFract="0.73846355"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77949"
                           xFract="0.24570026"
                           y3="5.44422"
                           yFract="0.75170203"
                           z3="3.65487"
                           zFract="0.50464037"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63999"
                           xFract="0.50258584"
                           y3="0.09777"
                           yFract="0.01349944"
                           z3="0.05626"
                           zFract="0.00776801"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58834"
                           xFract="0.49545435"
                           y3="1.85912"
                           yFract="0.25669504"
                           z3="1.85067"
                           zFract="0.25552832"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46425"
                           xFract="0.75446764"
                           y3="0.06051"
                           yFract="0.00835482"
                           z3="1.84779"
                           zFract="0.25513067"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52307"
                           xFract="0.76258912"
                           y3="1.83184"
                           yFract="0.2529284"
                           z3="0.1027"
                           zFract="0.01418014"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58092"
                           xFract="0.49442984"
                           y3="0.02853"
                           yFract="0.00393923"
                           z3="3.54699"
                           zFract="0.48974501"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7210"
                           xFract="0.51377117"
                           y3="1.81593"
                           yFract="0.25073165"
                           z3="5.43318"
                           zFract="0.7501777"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39824"
                           xFract="0.74535342"
                           y3="7.22886"
                           yFract="0.99811336"
                           z3="5.41871"
                           zFract="0.74817978"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37452"
                           xFract="0.74207831"
                           y3="1.78866"
                           yFract="0.24696639"
                           z3="3.59771"
                           zFract="0.4967481"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5906"
                           xFract="0.49576639"
                           y3="3.64768"
                           yFract="0.50364762"
                           z3="7.20561"
                           zFract="0.99490316"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61673"
                           xFract="0.49937425"
                           y3="5.49057"
                           yFract="0.75810173"
                           z3="1.75186"
                           zFract="0.24188529"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28759"
                           xFract="0.73007559"
                           y3="3.62157"
                           yFract="0.50004253"
                           z3="1.68389"
                           zFract="0.23250044"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44754"
                           xFract="0.75216043"
                           y3="5.48449"
                           yFract="0.75726225"
                           z3="0.01624"
                           zFract="0.00224231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56667"
                           xFract="0.4924623"
                           y3="3.75365"
                           yFract="0.51827926"
                           z3="3.62631"
                           zFract="0.50069699"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53894"
                           xFract="0.48863352"
                           y3="5.45695"
                           yFract="0.75345971"
                           z3="5.47322"
                           zFract="0.75570616"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49679"
                           xFract="0.75896055"
                           y3="3.64609"
                           yFract="0.50342809"
                           z3="5.47631"
                           zFract="0.75613281"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3958"
                           xFract="0.74501652"
                           y3="5.42059"
                           yFract="0.74843936"
                           z3="3.58142"
                           zFract="0.49449888"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
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                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s5;s2;s2s4;;s2s4s8s9;s1s3s9s11;s2s8s11;;s8s13;s3s5s7s11s13s15;s4;s4s8s11s17;s17s18;s17s18s19;s8s18s19;s8s15s21;s14;s6s18s19s21s22;s15s22;s3s11s12s16;s10s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23s25s29;s6s14s22s24s25s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.762">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02089"
                           xFract="0.00288435"
                           y3="7.23666"
                           yFract="0.99919034"
                           z3="0.00505"
                           zFract="0.00069727"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08535"
                           xFract="0.01178457"
                           y3="1.78256"
                           yFract="0.24612414"
                           z3="1.8833"
                           zFract="0.26003366"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76892"
                           xFract="0.24424082"
                           y3="7.01727"
                           yFract="0.96889841"
                           z3="1.73587"
                           zFract="0.23967749"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84089"
                           xFract="0.25417796"
                           y3="1.83024"
                           yFract="0.25270748"
                           z3="0.00758"
                           zFract="0.0010466"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.08204"
                           xFract="0.01132754"
                           y3="7.09106"
                           yFract="0.97908685"
                           z3="3.55407"
                           zFract="0.49072257"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24243"
                           xFract="0.99998702"
                           y3="1.85161"
                           yFract="0.25565811"
                           z3="5.37515"
                           zFract="0.7421653"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77684"
                           xFract="0.24533436"
                           y3="7.2388"
                           yFract="0.99948581"
                           z3="5.54078"
                           zFract="0.7650344"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87054"
                           xFract="0.25827184"
                           y3="1.80671"
                           yFract="0.24945861"
                           z3="3.67827"
                           zFract="0.50787129"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08563"
                           xFract="0.01182323"
                           y3="3.64411"
                           yFract="0.5031547"
                           z3="0.01629"
                           zFract="0.00224922"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18088"
                           xFract="0.9914886"
                           y3="5.36463"
                           yFract="0.74071277"
                           z3="1.78542"
                           zFract="0.24651903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82914"
                           xFract="0.2525556"
                           y3="3.63972"
                           yFract="0.50254856"
                           z3="1.89994"
                           zFract="0.2623312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78905"
                           xFract="0.24702024"
                           y3="5.40322"
                           yFract="0.74604102"
                           z3="0.01506"
                           zFract="0.00207939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01147"
                           xFract="0.0015837"
                           y3="3.51202"
                           yFract="0.48491658"
                           z3="3.61531"
                           zFract="0.49917819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16595"
                           xFract="0.98942717"
                           y3="5.42224"
                           yFract="0.74866718"
                           z3="5.39728"
                           zFract="0.74522086"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87838"
                           xFract="0.25935434"
                           y3="3.5870"
                           yFract="0.49526933"
                           z3="5.3375"
                           zFract="0.73696684"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79217"
                           xFract="0.24745103"
                           y3="5.4488"
                           yFract="0.75233441"
                           z3="3.65776"
                           zFract="0.5050394"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63866"
                           xFract="0.5024022"
                           y3="0.09571"
                           yFract="0.01321501"
                           z3="0.0508"
                           zFract="0.00701413"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59107"
                           xFract="0.49583129"
                           y3="1.87287"
                           yFract="0.25859355"
                           z3="1.86073"
                           zFract="0.25691734"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45862"
                           xFract="0.75369029"
                           y3="0.04879"
                           yFract="0.0067366"
                           z3="1.85925"
                           zFract="0.25671299"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52995"
                           xFract="0.76353906"
                           y3="1.83849"
                           yFract="0.25384659"
                           z3="0.10656"
                           zFract="0.0147131"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58628"
                           xFract="0.49516992"
                           y3="0.02826"
                           yFract="0.00390195"
                           z3="3.54717"
                           zFract="0.48976986"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73104"
                           xFract="0.51515742"
                           y3="1.82148"
                           yFract="0.25149796"
                           z3="5.42691"
                           zFract="0.74931198"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39559"
                           xFract="0.74498752"
                           y3="7.22355"
                           yFract="0.9973802"
                           z3="5.40865"
                           zFract="0.74679076"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36252"
                           xFract="0.74042143"
                           y3="1.78589"
                           yFract="0.24658393"
                           z3="3.59661"
                           zFract="0.49659621"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58676"
                           xFract="0.49523619"
                           y3="3.6453"
                           yFract="0.50331901"
                           z3="7.19578"
                           zFract="0.9935459"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62082"
                           xFract="0.49993897"
                           y3="5.48344"
                           yFract="0.75711727"
                           z3="1.74333"
                           zFract="0.24070752"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.27828"
                           xFract="0.72879013"
                           y3="3.62161"
                           yFract="0.50004805"
                           z3="1.67721"
                           zFract="0.23157811"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43946"
                           xFract="0.7510448"
                           y3="5.48668"
                           yFract="0.75756463"
                           z3="0.02303"
                           zFract="0.00317983"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57021"
                           xFract="0.49295108"
                           y3="3.76093"
                           yFract="0.51928444"
                           z3="3.62844"
                           zFract="0.50099109"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54314"
                           xFract="0.48921343"
                           y3="5.46333"
                           yFract="0.75434061"
                           z3="5.4708"
                           zFract="0.75537202"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48799"
                           xFract="0.7577455"
                           y3="3.64899"
                           yFract="0.5038285"
                           z3="5.4763"
                           zFract="0.75613143"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39692"
                           xFract="0.74517116"
                           y3="5.42093"
                           yFract="0.7484863"
                           z3="3.5766"
                           zFract="0.49383337"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s3;;s5;s2;s2s4;;s2s4s8s9;s1s3s9s11;s2s8s11;;s8s13;s3s5s7s11s13s15;s4;s4s8s11s17;s17s18;s17s18s19;s8s18s19;s8s15s21;s14;s6s18s19s21s22;s15s22;s3s11s12s16;s10s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s23s25s29;s6s14s22s24s25s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.763">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02628"
                           xFract="0.00362857"
                           y3="7.23663"
                           yFract="0.9991862"
                           z3="7.24075"
                           zFract="0.99975506"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0929"
                           xFract="0.01282702"
                           y3="1.77318"
                           yFract="0.24482901"
                           z3="1.88629"
                           zFract="0.2604465"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7648"
                           xFract="0.24367196"
                           y3="7.01433"
                           yFract="0.96849248"
                           z3="1.73285"
                           zFract="0.23926051"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83643"
                           xFract="0.25356216"
                           y3="1.82744"
                           yFract="0.25232088"
                           z3="0.01283"
                           zFract="0.00177148"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07962"
                           xFract="0.01099341"
                           y3="7.08525"
                           yFract="0.97828464"
                           z3="3.56862"
                           zFract="0.49273154"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00167"
                           xFract="0.00023058"
                           y3="1.85487"
                           yFract="0.25610823"
                           z3="5.3724"
                           zFract="0.7417856"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77185"
                           xFract="0.24464538"
                           y3="0.00524"
                           yFract="0.0007235"
                           z3="5.54075"
                           zFract="0.76503026"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85961"
                           xFract="0.2567627"
                           y3="1.80137"
                           yFract="0.2487213"
                           z3="3.68212"
                           zFract="0.50840287"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09001"
                           xFract="0.01242799"
                           y3="3.64959"
                           yFract="0.50391134"
                           z3="0.01449"
                           zFract="0.00200068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17768"
                           xFract="0.99104677"
                           y3="5.36495"
                           yFract="0.74075695"
                           z3="1.78531"
                           zFract="0.24650384"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82931"
                           xFract="0.25257907"
                           y3="3.64588"
                           yFract="0.50339909"
                           z3="1.90681"
                           zFract="0.26327976"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7902"
                           xFract="0.24717902"
                           y3="5.40477"
                           yFract="0.74625503"
                           z3="0.01216"
                           zFract="0.00167897"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01449"
                           xFract="0.00200068"
                           y3="3.51362"
                           yFract="0.4851375"
                           z3="3.62303"
                           zFract="0.50024411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16434"
                           xFract="0.98920487"
                           y3="5.41628"
                           yFract="0.74784426"
                           z3="5.40162"
                           zFract="0.7458201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88519"
                           xFract="0.26029462"
                           y3="3.57615"
                           yFract="0.49377123"
                           z3="5.32749"
                           zFract="0.73558472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80517"
                           xFract="0.24924598"
                           y3="5.45321"
                           yFract="0.75294331"
                           z3="3.66069"
                           zFract="0.50544396"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63745"
                           xFract="0.50223513"
                           y3="0.09335"
                           yFract="0.01288915"
                           z3="0.04503"
                           zFract="0.00621745"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59358"
                           xFract="0.49617785"
                           y3="1.88639"
                           yFract="0.2604603"
                           z3="1.87053"
                           zFract="0.25827046"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45289"
                           xFract="0.75289913"
                           y3="0.03663"
                           yFract="0.00505763"
                           z3="1.87055"
                           zFract="0.25827322"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53664"
                           xFract="0.76446278"
                           y3="1.84488"
                           yFract="0.25472888"
                           z3="0.10958"
                           zFract="0.01513008"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5916"
                           xFract="0.49590447"
                           y3="0.0275"
                           yFract="0.00379702"
                           z3="3.54791"
                           zFract="0.48987204"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74073"
                           xFract="0.51649535"
                           y3="1.8271"
                           yFract="0.25227393"
                           z3="5.42079"
                           zFract="0.74846697"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39323"
                           xFract="0.74466167"
                           y3="7.21831"
                           yFract="0.99665669"
                           z3="5.39846"
                           zFract="0.74538379"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35103"
                           xFract="0.73883497"
                           y3="1.7836"
                           yFract="0.24626774"
                           z3="3.59559"
                           zFract="0.49645538"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58281"
                           xFract="0.4946908"
                           y3="3.64265"
                           yFract="0.50295311"
                           z3="7.18578"
                           zFract="0.99216516"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62521"
                           xFract="0.50054511"
                           y3="5.47586"
                           yFract="0.75607067"
                           z3="1.73497"
                           zFract="0.23955323"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2700"
                           xFract="0.72764688"
                           y3="3.62195"
                           yFract="0.50009499"
                           z3="1.67165"
                           zFract="0.23081042"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43108"
                           xFract="0.74988775"
                           y3="5.48884"
                           yFract="0.75786287"
                           z3="0.0295"
                           zFract="0.00407317"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57477"
                           xFract="0.49358069"
                           y3="3.76752"
                           yFract="0.52019434"
                           z3="3.63054"
                           zFract="0.50128105"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54809"
                           xFract="0.48989689"
                           y3="5.47006"
                           yFract="0.75526985"
                           z3="5.46827"
                           zFract="0.7550227"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47853"
                           xFract="0.75643933"
                           y3="3.6518"
                           yFract="0.50421649"
                           z3="5.4761"
                           zFract="0.75610381"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39814"
                           xFract="0.74533961"
                           y3="5.42118"
                           yFract="0.74852082"
                           z3="3.57189"
                           zFract="0.49318304"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s2s4;;s2s4s8s9;s3s9s11;s2s6s8s11;;s6s8s13;s3s5s11s13s15;s4;s4s8s11s17;s17s18;s17s18s19;s8s18s19;s7s8s15s21;s14;s18s19s21s22;s15s22;s3s11s12s16;s10s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s15s16s23s25s29;s14s22s24s25s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.764">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03113"
                           xFract="0.00429823"
                           y3="7.23679"
                           yFract="0.99920829"
                           z3="7.2338"
                           zFract="0.99879545"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10034"
                           xFract="0.01385429"
                           y3="1.76367"
                           yFract="0.24351593"
                           z3="1.88899"
                           zFract="0.26081929"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76089"
                           xFract="0.24313209"
                           y3="7.0132"
                           yFract="0.96833645"
                           z3="1.7304"
                           zFract="0.23892223"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83175"
                           xFract="0.25291597"
                           y3="1.82468"
                           yFract="0.25193979"
                           z3="0.01818"
                           zFract="0.00251017"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07651"
                           xFract="0.010564"
                           y3="7.08066"
                           yFract="0.97765089"
                           z3="3.58388"
                           zFract="0.49483854"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00322"
                           xFract="0.0004446"
                           y3="1.85742"
                           yFract="0.25646032"
                           z3="5.37018"
                           zFract="0.74147908"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76715"
                           xFract="0.24399643"
                           y3="0.01448"
                           yFract="0.0019993"
                           z3="5.53995"
                           zFract="0.7649198"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84848"
                           xFract="0.25522594"
                           y3="1.79537"
                           yFract="0.24789286"
                           z3="3.68564"
                           zFract="0.50888889"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09405"
                           xFract="0.0129858"
                           y3="3.65467"
                           yFract="0.50461276"
                           z3="0.01253"
                           zFract="0.00173006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17444"
                           xFract="0.99059941"
                           y3="5.36501"
                           yFract="0.74076524"
                           z3="1.78547"
                           zFract="0.24652593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82932"
                           xFract="0.25258045"
                           y3="3.65214"
                           yFract="0.50426343"
                           z3="1.91312"
                           zFract="0.26415101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79142"
                           xFract="0.24734747"
                           y3="5.40596"
                           yFract="0.74641934"
                           z3="0.00849"
                           zFract="0.00117224"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01697"
                           xFract="0.00234311"
                           y3="3.51621"
                           yFract="0.48549511"
                           z3="3.63056"
                           zFract="0.50128381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16334"
                           xFract="0.98906679"
                           y3="5.4102"
                           yFract="0.74700477"
                           z3="5.40624"
                           zFract="0.746458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89135"
                           xFract="0.26114515"
                           y3="3.56551"
                           yFract="0.49230213"
                           z3="5.31841"
                           zFract="0.73433101"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81837"
                           xFract="0.25106855"
                           y3="5.45748"
                           yFract="0.75353288"
                           z3="3.66366"
                           zFract="0.50585404"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63638"
                           xFract="0.50208739"
                           y3="0.09078"
                           yFract="0.0125343"
                           z3="0.0390"
                           zFract="0.00538486"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59579"
                           xFract="0.49648299"
                           y3="1.89951"
                           yFract="0.26227183"
                           z3="1.87996"
                           zFract="0.25957249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44716"
                           xFract="0.75210797"
                           y3="0.02419"
                           yFract="0.00334"
                           z3="1.88154"
                           zFract="0.25979065"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54312"
                           xFract="0.76535749"
                           y3="1.85087"
                           yFract="0.25555594"
                           z3="0.11175"
                           zFract="0.0154297"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59677"
                           xFract="0.49661831"
                           y3="0.02625"
                           yFract="0.00362443"
                           z3="3.54916"
                           zFract="0.49004463"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74995"
                           xFract="0.51776839"
                           y3="1.83272"
                           yFract="0.2530499"
                           z3="5.41491"
                           zFract="0.7476551"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39122"
                           xFract="0.74438414"
                           y3="7.21318"
                           yFract="0.99594837"
                           z3="5.38823"
                           zFract="0.7439713"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34023"
                           xFract="0.73734378"
                           y3="1.78187"
                           yFract="0.24602887"
                           z3="3.59463"
                           zFract="0.49632283"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57874"
                           xFract="0.49412884"
                           y3="3.63973"
                           yFract="0.50254994"
                           z3="7.17566"
                           zFract="0.99076786"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62975"
                           xFract="0.50117197"
                           y3="5.46795"
                           yFract="0.75497851"
                           z3="1.72687"
                           zFract="0.23843483"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.2629"
                           xFract="0.72666656"
                           y3="3.62261"
                           yFract="0.50018612"
                           z3="1.66726"
                           zFract="0.23020428"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42252"
                           xFract="0.74870584"
                           y3="5.49098"
                           yFract="0.75815834"
                           z3="0.03556"
                           zFract="0.00490989"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58035"
                           xFract="0.49435114"
                           y3="3.77337"
                           yFract="0.52100207"
                           z3="3.63257"
                           zFract="0.50156133"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55373"
                           xFract="0.49067563"
                           y3="5.47709"
                           yFract="0.7562405"
                           z3="5.46567"
                           zFract="0.75466371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46853"
                           xFract="0.7550586"
                           y3="3.65453"
                           yFract="0.50459343"
                           z3="5.4757"
                           zFract="0.75604858"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39948"
                           xFract="0.74552463"
                           y3="5.4213"
                           yFract="0.74853739"
                           z3="3.56736"
                           zFract="0.49255757"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
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                     <bond atomRefs2="a4 a18" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s2s4;;s2s4s8s9;s3s9s11;s2s6s8s11;;s6s8s13;s3s5s11s13s15;s4;s4s8s11s17;s17s18;s17s18s19;s8s18s19;s8s15s21;s14;s18s19s21s22;s15s22;s3s11s12s16;s10s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s15s16s23s25s29;s14s22s24s25s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.765">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03533"
                           xFract="0.00487813"
                           y3="7.23712"
                           yFract="0.99925385"
                           z3="7.2268"
                           zFract="0.99782893"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10758"
                           xFract="0.01485394"
                           y3="1.75407"
                           yFract="0.24219043"
                           z3="1.89144"
                           zFract="0.26115757"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75724"
                           xFract="0.24262812"
                           y3="7.01387"
                           yFract="0.96842896"
                           z3="1.72858"
                           zFract="0.23867094"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82689"
                           xFract="0.25224494"
                           y3="1.82199"
                           yFract="0.25156838"
                           z3="0.02363"
                           zFract="0.00326267"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.07276"
                           xFract="0.01004622"
                           y3="7.07731"
                           yFract="0.97718834"
                           z3="3.59974"
                           zFract="0.49702838"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00447"
                           xFract="0.00061719"
                           y3="1.85925"
                           yFract="0.25671299"
                           z3="5.36855"
                           zFract="0.74125402"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76282"
                           xFract="0.24339857"
                           y3="0.02391"
                           yFract="0.00330134"
                           z3="5.53838"
                           zFract="0.76470302"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83727"
                           xFract="0.25367814"
                           y3="1.78867"
                           yFract="0.24696777"
                           z3="3.68874"
                           zFract="0.50931692"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09771"
                           xFract="0.01349115"
                           y3="3.65932"
                           yFract="0.5052548"
                           z3="0.01043"
                           zFract="0.00144011"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17119"
                           xFract="0.99015067"
                           y3="5.36483"
                           yFract="0.74074038"
                           z3="1.78592"
                           zFract="0.24658807"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82914"
                           xFract="0.2525556"
                           y3="3.65847"
                           yFract="0.50513744"
                           z3="1.91883"
                           zFract="0.26493941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79272"
                           xFract="0.24752697"
                           y3="5.40677"
                           yFract="0.74653118"
                           z3="0.00403"
                           zFract="0.00055644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01884"
                           xFract="0.0026013"
                           y3="3.5198"
                           yFract="0.4859908"
                           z3="3.63781"
                           zFract="0.50228484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16296"
                           xFract="0.98901433"
                           y3="5.40402"
                           yFract="0.74615148"
                           z3="5.41112"
                           zFract="0.7471318"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89683"
                           xFract="0.26190179"
                           y3="3.55519"
                           yFract="0.49087721"
                           z3="5.31038"
                           zFract="0.73322229"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83165"
                           xFract="0.25290217"
                           y3="5.46163"
                           yFract="0.75410589"
                           z3="3.66666"
                           zFract="0.50626826"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63547"
                           xFract="0.50196175"
                           y3="0.08811"
                           yFract="0.01216565"
                           z3="0.03278"
                           zFract="0.00452605"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59759"
                           xFract="0.49673153"
                           y3="1.91209"
                           yFract="0.26400879"
                           z3="1.88892"
                           zFract="0.26080963"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44149"
                           xFract="0.75132509"
                           y3="0.01162"
                           yFract="0.00160441"
                           z3="1.89208"
                           zFract="0.26124594"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54936"
                           xFract="0.76621907"
                           y3="1.85637"
                           yFract="0.25631534"
                           z3="0.11306"
                           zFract="0.01561058"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60168"
                           xFract="0.49729625"
                           y3="0.02453"
                           yFract="0.00338694"
                           z3="3.55091"
                           zFract="0.49028626"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75861"
                           xFract="0.51896411"
                           y3="1.83823"
                           yFract="0.25381069"
                           z3="5.40933"
                           zFract="0.74688465"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38962"
                           xFract="0.74416322"
                           y3="7.20819"
                           yFract="0.99525939"
                           z3="5.37807"
                           zFract="0.74256847"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33032"
                           xFract="0.73597547"
                           y3="1.78074"
                           yFract="0.24587285"
                           z3="3.5937"
                           zFract="0.49619442"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57454"
                           xFract="0.49354893"
                           y3="3.63655"
                           yFract="0.50211087"
                           z3="7.16548"
                           zFract="0.98936227"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63432"
                           xFract="0.50180296"
                           y3="5.4598"
                           yFract="0.75385321"
                           z3="1.7191"
                           zFract="0.237362"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25708"
                           xFract="0.72586297"
                           y3="3.62361"
                           yFract="0.5003242"
                           z3="1.66408"
                           zFract="0.2297652"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41388"
                           xFract="0.74751288"
                           y3="5.49312"
                           yFract="0.75845382"
                           z3="0.04109"
                           zFract="0.00567344"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58695"
                           xFract="0.49526243"
                           y3="3.77842"
                           yFract="0.52169934"
                           z3="3.63451"
                           zFract="0.5018292"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55999"
                           xFract="0.49153997"
                           y3="5.48439"
                           yFract="0.75724844"
                           z3="5.46302"
                           zFract="0.75429781"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45807"
                           xFract="0.75361435"
                           y3="3.6572"
                           yFract="0.50496208"
                           z3="5.47512"
                           zFract="0.7559685"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40095"
                           xFract="0.74572759"
                           y3="5.42121"
                           yFract="0.74852496"
                           z3="3.56306"
                           zFract="0.49196385"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s2s4;;s2s4s8s9;s3s9s11;s2s6s8s11;;s6s8s13;s3s5s11s13s15;s4;s4s8s11s17;s17s18;s17s18s19;s8s18s19;s8s15s21;s14;s18s19s21s22;s15s22;s3s11s12s16;s10s18s20s24s26;s10s26s27;s8s11s15s16s18s22s24s26s27;s15s16s23s25s29;s14s22s24s25s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.766">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03876"
                           xFract="0.00535173"
                           y3="7.23759"
                           yFract="0.99931875"
                           z3="7.21979"
                           zFract="0.99686104"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11453"
                           xFract="0.01581355"
                           y3="1.74444"
                           yFract="0.24086078"
                           z3="1.89364"
                           zFract="0.26146134"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75392"
                           xFract="0.24216972"
                           y3="7.01627"
                           yFract="0.96876034"
                           z3="1.72745"
                           zFract="0.23851492"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82192"
                           xFract="0.25155871"
                           y3="1.81941"
                           yFract="0.25121215"
                           z3="0.02917"
                           zFract="0.0040276"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06841"
                           xFract="0.0094456"
                           y3="7.07517"
                           yFract="0.97689286"
                           z3="3.61608"
                           zFract="0.4992845"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00531"
                           xFract="0.00073317"
                           y3="1.86036"
                           yFract="0.25686625"
                           z3="5.36758"
                           zFract="0.74112008"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75896"
                           xFract="0.24286561"
                           y3="0.03346"
                           yFract="0.00461994"
                           z3="5.53602"
                           zFract="0.76437717"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8261"
                           xFract="0.25213586"
                           y3="1.78126"
                           yFract="0.24594465"
                           z3="3.69134"
                           zFract="0.50967591"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10096"
                           xFract="0.01393989"
                           y3="3.66349"
                           yFract="0.50583056"
                           z3="0.0082"
                           zFract="0.0011322"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16798"
                           xFract="0.98970746"
                           y3="5.36443"
                           yFract="0.74068515"
                           z3="1.78666"
                           zFract="0.24669024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82875"
                           xFract="0.25250175"
                           y3="3.66482"
                           yFract="0.5060142"
                           z3="1.92392"
                           zFract="0.2656422"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79413"
                           xFract="0.24772165"
                           y3="5.40722"
                           yFract="0.74659331"
                           z3="7.24132"
                           zFract="0.99983376"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02008"
                           xFract="0.00277251"
                           y3="3.5244"
                           yFract="0.48662593"
                           z3="3.64468"
                           zFract="0.5032334"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16322"
                           xFract="0.98905023"
                           y3="5.39776"
                           yFract="0.74528714"
                           z3="5.41627"
                           zFract="0.74784288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90162"
                           xFract="0.26256316"
                           y3="3.54529"
                           yFract="0.48951029"
                           z3="5.30346"
                           zFract="0.73226682"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84489"
                           xFract="0.25473026"
                           y3="5.46569"
                           yFract="0.75466647"
                           z3="3.66966"
                           zFract="0.50668248"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63474"
                           xFract="0.50186095"
                           y3="0.08541"
                           yFract="0.01179285"
                           z3="0.02642"
                           zFract="0.0036479"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59891"
                           xFract="0.49691378"
                           y3="1.92399"
                           yFract="0.26565186"
                           z3="1.8973"
                           zFract="0.26196668"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43594"
                           xFract="0.75055878"
                           y3="7.2416"
                           yFract="0.99987242"
                           z3="1.90204"
                           zFract="0.26262115"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55534"
                           xFract="0.76704475"
                           y3="1.86126"
                           yFract="0.25699052"
                           z3="0.11352"
                           zFract="0.01567409"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60621"
                           xFract="0.49792172"
                           y3="0.02235"
                           yFract="0.00308594"
                           z3="3.5531"
                           zFract="0.49058864"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76661"
                           xFract="0.52006869"
                           y3="1.84354"
                           yFract="0.25454386"
                           z3="5.40415"
                           zFract="0.74616943"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38847"
                           xFract="0.74400444"
                           y3="7.20339"
                           yFract="0.99459664"
                           z3="5.36808"
                           zFract="0.74118912"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32149"
                           xFract="0.73475628"
                           y3="1.78028"
                           yFract="0.24580933"
                           z3="3.59276"
                           zFract="0.49606463"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5702"
                           xFract="0.4929497"
                           y3="3.63309"
                           yFract="0.50163313"
                           z3="7.15532"
                           zFract="0.98795945"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63876"
                           xFract="0.50241601"
                           y3="5.45151"
                           yFract="0.75270859"
                           z3="1.71171"
                           zFract="0.23634164"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25266"
                           xFract="0.72525269"
                           y3="3.62495"
                           yFract="0.50050921"
                           z3="1.66212"
                           zFract="0.22949458"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40527"
                           xFract="0.74632407"
                           y3="5.49526"
                           yFract="0.7587493"
                           z3="0.04599"
                           zFract="0.00635"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59452"
                           xFract="0.49630764"
                           y3="3.78262"
                           yFract="0.52227925"
                           z3="3.63634"
                           zFract="0.50208187"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5668"
                           xFract="0.49248025"
                           y3="5.49192"
                           yFract="0.75828813"
                           z3="5.46038"
                           zFract="0.7539333"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44728"
                           xFract="0.75212454"
                           y3="3.65981"
                           yFract="0.50532245"
                           z3="5.47436"
                           zFract="0.75586356"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40258"
                           xFract="0.74595265"
                           y3="5.42087"
                           yFract="0.74847802"
                           z3="3.55904"
                           zFract="0.4914088"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s4;;s2s4s8s9;s1;s2s6s8s11;;s6s8s12s13;s3s5s11s13s15;s4;s4s8s11s17;s10;s17s18;s8s18;s8s15s21;s14;s18s21s22;s12s15s22;s3s11s16s19;s10s18s20s24s26;s10s19s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s23s25s29;s14s22s24s25s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.767">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04132"
                           xFract="0.00570519"
                           y3="7.23818"
                           yFract="0.99940021"
                           z3="7.21284"
                           zFract="0.99590143"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12108"
                           xFract="0.01671793"
                           y3="1.73483"
                           yFract="0.2395339"
                           z3="1.89562"
                           zFract="0.26173472"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75097"
                           xFract="0.2417624"
                           y3="7.02034"
                           yFract="0.9693223"
                           z3="1.72703"
                           zFract="0.23845692"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81691"
                           xFract="0.25086696"
                           y3="1.81698"
                           yFract="0.25087663"
                           z3="0.03479"
                           zFract="0.00480357"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06351"
                           xFract="0.00876904"
                           y3="7.07421"
                           yFract="0.97676031"
                           z3="3.63277"
                           zFract="0.50158895"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00567"
                           xFract="0.00078288"
                           y3="1.86079"
                           yFract="0.25692562"
                           z3="5.36728"
                           zFract="0.74107866"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75565"
                           xFract="0.24240859"
                           y3="0.04305"
                           yFract="0.00594406"
                           z3="5.53289"
                           zFract="0.763945"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8151"
                           xFract="0.25061705"
                           y3="1.77316"
                           yFract="0.24482625"
                           z3="3.69336"
                           zFract="0.50995482"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10378"
                           xFract="0.01432926"
                           y3="3.66713"
                           yFract="0.50633315"
                           z3="0.00588"
                           zFract="0.00081187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16486"
                           xFract="0.98927667"
                           y3="5.36382"
                           yFract="0.74060093"
                           z3="1.78768"
                           zFract="0.24683108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82812"
                           xFract="0.25241477"
                           y3="3.67116"
                           yFract="0.50688959"
                           z3="1.92837"
                           zFract="0.26625663"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79565"
                           xFract="0.24793152"
                           y3="5.40732"
                           yFract="0.74660712"
                           z3="7.23531"
                           zFract="0.99900394"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02064"
                           xFract="0.00284984"
                           y3="3.52996"
                           yFract="0.48739362"
                           z3="3.6511"
                           zFract="0.50411983"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16411"
                           xFract="0.98917311"
                           y3="5.39142"
                           yFract="0.74441175"
                           z3="5.42165"
                           zFract="0.74858571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9057"
                           xFract="0.2631265"
                           y3="3.5359"
                           yFract="0.48821378"
                           z3="5.2977"
                           zFract="0.73147151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85799"
                           xFract="0.25653902"
                           y3="5.46967"
                           yFract="0.755216"
                           z3="3.67267"
                           zFract="0.50709808"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63418"
                           xFract="0.50178363"
                           y3="0.08277"
                           yFract="0.01142834"
                           z3="0.01999"
                           zFract="0.00276009"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59965"
                           xFract="0.49701596"
                           y3="1.9351"
                           yFract="0.26718586"
                           z3="1.90502"
                           zFract="0.26303261"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4306"
                           xFract="0.74982147"
                           y3="7.22924"
                           yFract="0.99816583"
                           z3="1.91129"
                           zFract="0.26389833"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.56104"
                           xFract="0.76783177"
                           y3="1.86548"
                           yFract="0.25757319"
                           z3="0.11317"
                           zFract="0.01562577"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61027"
                           xFract="0.4984823"
                           y3="0.01974"
                           yFract="0.00272557"
                           z3="3.55571"
                           zFract="0.49094901"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77386"
                           xFract="0.52106973"
                           y3="1.84858"
                           yFract="0.25523975"
                           z3="5.39943"
                           zFract="0.74551772"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38782"
                           xFract="0.74391469"
                           y3="7.19882"
                           yFract="0.99396564"
                           z3="5.35834"
                           zFract="0.73984429"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.31391"
                           xFract="0.73370968"
                           y3="1.78052"
                           yFract="0.24584247"
                           z3="3.59178"
                           zFract="0.49592932"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56573"
                           xFract="0.49233251"
                           y3="3.62937"
                           yFract="0.5011195"
                           z3="7.14526"
                           zFract="0.98657043"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64292"
                           xFract="0.50299039"
                           y3="5.44316"
                           yFract="0.75155567"
                           z3="1.70478"
                           zFract="0.23538479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24973"
                           xFract="0.72484813"
                           y3="3.62662"
                           yFract="0.5007398"
                           z3="1.66138"
                           zFract="0.22939241"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3968"
                           xFract="0.74515459"
                           y3="5.49741"
                           yFract="0.75904616"
                           z3="0.05017"
                           zFract="0.00692714"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60303"
                           xFract="0.49748265"
                           y3="3.78595"
                           yFract="0.52273903"
                           z3="3.63804"
                           zFract="0.5023166"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57408"
                           xFract="0.49348542"
                           y3="5.49963"
                           yFract="0.75935268"
                           z3="5.45776"
                           zFract="0.75357154"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43627"
                           xFract="0.75060435"
                           y3="3.66238"
                           yFract="0.5056773"
                           z3="5.47344"
                           zFract="0.75573654"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40437"
                           xFract="0.74619981"
                           y3="5.42021"
                           yFract="0.74838689"
                           z3="3.55536"
                           zFract="0.49090069"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                     <bond atomRefs2="a3 a26" order="S"/>
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                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
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                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s4;;s2s4s8s9;s1;s2s6s8s11;;s6s8s13;s3s5s11s13s15;s4;s4s8s11s17;s10;s17s18;s8s18;s8s15s21;s14;s18s21s22;s12s15s22;s3s11s16s19;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s15s16s23s25s29;s14s22s24s25s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.768">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04294"
                           xFract="0.00592887"
                           y3="7.23886"
                           yFract="0.9994941"
                           z3="7.20598"
                           zFract="0.99495425"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12714"
                           xFract="0.01755465"
                           y3="1.72531"
                           yFract="0.23821944"
                           z3="1.8974"
                           zFract="0.26198049"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74846"
                           xFract="0.24141584"
                           y3="7.02599"
                           yFract="0.97010241"
                           z3="1.72735"
                           zFract="0.23850111"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81192"
                           xFract="0.25017798"
                           y3="1.81473"
                           yFract="0.25056596"
                           z3="0.04049"
                           zFract="0.00559059"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05811"
                           xFract="0.00802345"
                           y3="7.07439"
                           yFract="0.97678516"
                           z3="3.64971"
                           zFract="0.50392791"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00545"
                           xFract="0.0007525"
                           y3="1.86055"
                           yFract="0.25689249"
                           z3="5.3677"
                           zFract="0.74113665"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75297"
                           xFract="0.24203855"
                           y3="0.0526"
                           yFract="0.00726266"
                           z3="5.5290"
                           zFract="0.76340789"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80436"
                           xFract="0.24913414"
                           y3="1.76437"
                           yFract="0.24361259"
                           z3="3.69474"
                           zFract="0.51014536"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10613"
                           xFract="0.01465373"
                           y3="3.67023"
                           yFract="0.50676118"
                           z3="0.00348"
                           zFract="0.0004805"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16189"
                           xFract="0.98886659"
                           y3="5.36305"
                           yFract="0.74049461"
                           z3="1.7890"
                           zFract="0.24701333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82724"
                           xFract="0.25229326"
                           y3="3.67747"
                           yFract="0.50776083"
                           z3="1.93218"
                           zFract="0.26678269"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79729"
                           xFract="0.24815796"
                           y3="5.40712"
                           yFract="0.74657951"
                           z3="7.22856"
                           zFract="0.99807194"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02052"
                           xFract="0.00283327"
                           y3="3.53648"
                           yFract="0.48829386"
                           z3="3.65703"
                           zFract="0.50493861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16563"
                           xFract="0.98938298"
                           y3="5.38501"
                           yFract="0.7435267"
                           z3="5.42727"
                           zFract="0.74936169"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90907"
                           xFract="0.26359181"
                           y3="3.5271"
                           yFract="0.48699873"
                           z3="5.29313"
                           zFract="0.73084052"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87083"
                           xFract="0.25831188"
                           y3="5.4736"
                           yFract="0.75575863"
                           z3="3.67566"
                           zFract="0.50751092"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6338"
                           xFract="0.50173116"
                           y3="0.08025"
                           yFract="0.01108039"
                           z3="0.01352"
                           zFract="0.00186675"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59974"
                           xFract="0.49702838"
                           y3="1.94531"
                           yFract="0.26859559"
                           z3="1.9120"
                           zFract="0.26399636"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42549"
                           xFract="0.74911592"
                           y3="7.21721"
                           yFract="0.99650481"
                           z3="1.91973"
                           zFract="0.26506367"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.56642"
                           xFract="0.7685746"
                           y3="1.86898"
                           yFract="0.25805645"
                           z3="0.11201"
                           zFract="0.0154656"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61378"
                           xFract="0.49896693"
                           y3="0.01673"
                           yFract="0.00230997"
                           z3="3.55869"
                           zFract="0.49136047"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78028"
                           xFract="0.52195616"
                           y3="1.85324"
                           yFract="0.25588317"
                           z3="5.39521"
                           zFract="0.74493505"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38771"
                           xFract="0.7438995"
                           y3="7.19452"
                           yFract="0.99337192"
                           z3="5.34894"
                           zFract="0.7385464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30773"
                           xFract="0.73285639"
                           y3="1.78148"
                           yFract="0.24597502"
                           z3="3.59072"
                           zFract="0.49578296"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56113"
                           xFract="0.49169737"
                           y3="3.62538"
                           yFract="0.50056859"
                           z3="7.1354"
                           zFract="0.98520902"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64665"
                           xFract="0.50350541"
                           y3="5.43485"
                           yFract="0.75040828"
                           z3="1.69836"
                           zFract="0.23449836"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24836"
                           xFract="0.72465897"
                           y3="3.6286"
                           yFract="0.50101318"
                           z3="1.66183"
                           zFract="0.22945454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38859"
                           xFract="0.74402101"
                           y3="5.49957"
                           yFract="0.75934439"
                           z3="0.05355"
                           zFract="0.00739383"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61242"
                           xFract="0.49877915"
                           y3="3.78838"
                           yFract="0.52307455"
                           z3="3.63961"
                           zFract="0.50253337"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58177"
                           xFract="0.4945472"
                           y3="5.50746"
                           yFract="0.76043379"
                           z3="5.4552"
                           zFract="0.75321808"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42516"
                           xFract="0.74907035"
                           y3="3.66495"
                           yFract="0.50603215"
                           z3="5.47235"
                           zFract="0.75558604"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40636"
                           xFract="0.74647457"
                           y3="5.41918"
                           yFract="0.74824467"
                           z3="3.55206"
                           zFract="0.49044504"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s4;;s2s4s8s9;s1;s2s6s8s11;;s6s8s13;s3s5s11s13s15;s4;s4s8s11s17;s10;s17s18;s8s18;s8s15s21;s14;s18s21s22;s12s15s22;s3s11s16s19;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s15s16s23s25s29;s14s22s24s25s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.769">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04356"
                           xFract="0.00601448"
                           y3="7.23958"
                           yFract="0.99959351"
                           z3="7.19928"
                           zFract="0.99402915"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13261"
                           xFract="0.01830992"
                           y3="1.71592"
                           yFract="0.23692293"
                           z3="1.89898"
                           zFract="0.26219865"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74641"
                           xFract="0.24113279"
                           y3="7.0331"
                           yFract="0.97108411"
                           z3="1.72839"
                           zFract="0.2386447"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80698"
                           xFract="0.24949589"
                           y3="1.81267"
                           yFract="0.25028153"
                           z3="0.04625"
                           zFract="0.0063859"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05225"
                           xFract="0.00721434"
                           y3="7.07565"
                           yFract="0.97695914"
                           z3="3.66679"
                           zFract="0.50628621"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00459"
                           xFract="0.00063376"
                           y3="1.85969"
                           yFract="0.25677374"
                           z3="5.36885"
                           zFract="0.74129544"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7510"
                           xFract="0.24176654"
                           y3="0.06205"
                           yFract="0.00856746"
                           z3="5.5244"
                           zFract="0.76277276"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79397"
                           xFract="0.24769956"
                           y3="1.75491"
                           yFract="0.24230641"
                           z3="3.69541"
                           zFract="0.51023787"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10801"
                           xFract="0.01491331"
                           y3="3.67274"
                           yFract="0.50710774"
                           z3="0.00103"
                           zFract="0.00014222"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15913"
                           xFract="0.98848551"
                           y3="5.36214"
                           yFract="0.74036897"
                           z3="1.79058"
                           zFract="0.24723149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82609"
                           xFract="0.25213448"
                           y3="3.68372"
                           yFract="0.50862379"
                           z3="1.93537"
                           zFract="0.26722314"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79906"
                           xFract="0.24840235"
                           y3="5.40666"
                           yFract="0.74651599"
                           z3="7.22111"
                           zFract="0.9970433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01969"
                           xFract="0.00271867"
                           y3="3.54391"
                           yFract="0.48931975"
                           z3="3.66239"
                           zFract="0.50567868"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16778"
                           xFract="0.98967984"
                           y3="5.37854"
                           yFract="0.74263337"
                           z3="5.43308"
                           zFract="0.75016389"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91171"
                           xFract="0.26395632"
                           y3="3.51893"
                           yFract="0.48587067"
                           z3="5.28973"
                           zFract="0.73037107"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88331"
                           xFract="0.26003504"
                           y3="5.47749"
                           yFract="0.75629573"
                           z3="3.67862"
                           zFract="0.50791961"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63359"
                           xFract="0.50170217"
                           y3="0.07791"
                           yFract="0.0107573"
                           z3="0.00708"
                           zFract="0.00097756"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59911"
                           xFract="0.4969414"
                           y3="1.95454"
                           yFract="0.26987001"
                           z3="1.91819"
                           zFract="0.26485104"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42069"
                           xFract="0.74845316"
                           y3="7.20563"
                           yFract="0.99490592"
                           z3="1.92727"
                           zFract="0.26610474"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.57148"
                           xFract="0.76927325"
                           y3="1.87171"
                           yFract="0.25843339"
                           z3="0.11009"
                           zFract="0.0152005"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61666"
                           xFract="0.49936459"
                           y3="0.01336"
                           yFract="0.00184466"
                           z3="3.56201"
                           zFract="0.49181887"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7858"
                           xFract="0.52271832"
                           y3="1.85744"
                           yFract="0.25646308"
                           z3="5.39154"
                           zFract="0.74442832"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38816"
                           xFract="0.74396164"
                           y3="7.19052"
                           yFract="0.99281963"
                           z3="5.33996"
                           zFract="0.7373065"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30308"
                           xFract="0.73221435"
                           y3="1.78319"
                           yFract="0.24621113"
                           z3="3.58955"
                           zFract="0.49562142"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55642"
                           xFract="0.49104704"
                           y3="3.62114"
                           yFract="0.49998316"
                           z3="7.12582"
                           zFract="0.98388628"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64979"
                           xFract="0.50393896"
                           y3="5.42665"
                           yFract="0.74927608"
                           z3="1.69249"
                           zFract="0.23368787"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.24862"
                           xFract="0.72469487"
                           y3="3.63086"
                           yFract="0.50132523"
                           z3="1.66344"
                           zFract="0.22967684"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38075"
                           xFract="0.74293851"
                           y3="5.50175"
                           yFract="0.75964539"
                           z3="0.05603"
                           zFract="0.00773625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62263"
                           xFract="0.50018888"
                           y3="3.78989"
                           yFract="0.52328304"
                           z3="3.64105"
                           zFract="0.5027322"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58979"
                           xFract="0.49565455"
                           y3="5.51536"
                           yFract="0.76152457"
                           z3="5.45273"
                           zFract="0.75287704"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41407"
                           xFract="0.74753912"
                           y3="3.66752"
                           yFract="0.506387"
                           z3="5.47112"
                           zFract="0.75541621"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40856"
                           xFract="0.74677833"
                           y3="5.41773"
                           yFract="0.74804447"
                           z3="3.54922"
                           zFract="0.49005292"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s4;;s2s4s8s9;s1;s2s6s8s11;;s6s8s13;s3s5s11s13s15;s4;s4s8s11s17;s10;s17s18;s8s18;s8s15s21;s14;s18s21s22;s12s15s22;s3s11s16s19;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s15s16s23s25s29;s14s22s24s25s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.770">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04313"
                           xFract="0.00595511"
                           y3="7.24032"
                           yFract="0.99969569"
                           z3="7.19277"
                           zFract="0.9931303"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13739"
                           xFract="0.01896991"
                           y3="1.70671"
                           yFract="0.23565127"
                           z3="1.90038"
                           zFract="0.26239195"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74488"
                           xFract="0.24092154"
                           y3="7.04158"
                           yFract="0.97225498"
                           z3="1.73015"
                           zFract="0.23888771"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80214"
                           xFract="0.24882762"
                           y3="1.81083"
                           yFract="0.25002748"
                           z3="0.05205"
                           zFract="0.00718672"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04599"
                           xFract="0.00635"
                           y3="7.07795"
                           yFract="0.97727671"
                           z3="3.68389"
                           zFract="0.50864726"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00301"
                           xFract="0.0004156"
                           y3="1.85827"
                           yFract="0.25657768"
                           z3="5.37074"
                           zFract="0.7415564"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7498"
                           xFract="0.24160086"
                           y3="0.07133"
                           yFract="0.00984878"
                           z3="5.51912"
                           zFract="0.76204373"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78401"
                           xFract="0.24632435"
                           y3="1.74484"
                           yFract="0.24091601"
                           z3="3.69534"
                           zFract="0.5102282"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10939"
                           xFract="0.01510385"
                           y3="3.67464"
                           yFract="0.50737008"
                           z3="7.24108"
                           zFract="0.99980062"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15664"
                           xFract="0.9881417"
                           y3="5.36115"
                           yFract="0.74023227"
                           z3="1.79242"
                           zFract="0.24748555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82465"
                           xFract="0.25193565"
                           y3="3.68989"
                           yFract="0.5094757"
                           z3="1.93794"
                           zFract="0.26757799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80099"
                           xFract="0.24866883"
                           y3="5.4060"
                           yFract="0.74642487"
                           z3="7.21301"
                           zFract="0.9959249"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01817"
                           xFract="0.00250879"
                           y3="3.55219"
                           yFract="0.49046299"
                           z3="3.66717"
                           zFract="0.50633867"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17053"
                           xFract="0.99005954"
                           y3="5.37202"
                           yFract="0.74173313"
                           z3="5.43909"
                           zFract="0.75099371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91362"
                           xFract="0.26422004"
                           y3="3.51145"
                           yFract="0.48483788"
                           z3="5.2875"
                           zFract="0.73006317"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89534"
                           xFract="0.26169606"
                           y3="5.48135"
                           yFract="0.7568287"
                           z3="3.68153"
                           zFract="0.50832141"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63355"
                           xFract="0.50169665"
                           y3="0.07582"
                           yFract="0.01046873"
                           z3="0.00069"
                           zFract="0.00009527"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59771"
                           xFract="0.4967481"
                           y3="1.96273"
                           yFract="0.27100083"
                           z3="1.92351"
                           zFract="0.26558559"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41622"
                           xFract="0.74783598"
                           y3="7.19465"
                           yFract="0.99338987"
                           z3="1.93384"
                           zFract="0.26701189"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.57618"
                           xFract="0.7699222"
                           y3="1.87365"
                           yFract="0.25870125"
                           z3="0.10744"
                           zFract="0.01483461"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61887"
                           xFract="0.49966973"
                           y3="0.0097"
                           yFract="0.00133931"
                           z3="3.56562"
                           zFract="0.49231732"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79034"
                           xFract="0.52334518"
                           y3="1.86107"
                           yFract="0.25696428"
                           z3="5.38847"
                           zFract="0.74400444"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3892"
                           xFract="0.74410523"
                           y3="7.18689"
                           yFract="0.99231842"
                           z3="5.33148"
                           zFract="0.73613563"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30008"
                           xFract="0.73180013"
                           y3="1.78562"
                           yFract="0.24654665"
                           z3="3.58823"
                           zFract="0.49543916"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55162"
                           xFract="0.49038429"
                           y3="3.61665"
                           yFract="0.49936321"
                           z3="7.11662"
                           zFract="0.98261601"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6522"
                           xFract="0.50427172"
                           y3="5.41864"
                           yFract="0.74817011"
                           z3="1.68723"
                           zFract="0.2329616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25057"
                           xFract="0.72496411"
                           y3="3.63334"
                           yFract="0.50166765"
                           z3="1.66615"
                           zFract="0.23005102"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37336"
                           xFract="0.74191815"
                           y3="5.50392"
                           yFract="0.75994501"
                           z3="0.05756"
                           zFract="0.00794751"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63355"
                           xFract="0.50169665"
                           y3="3.79047"
                           yFract="0.52336313"
                           z3="3.64234"
                           zFract="0.50291031"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59808"
                           xFract="0.49679918"
                           y3="5.52327"
                           yFract="0.76261673"
                           z3="5.45037"
                           zFract="0.75255118"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40313"
                           xFract="0.74602859"
                           y3="3.67014"
                           yFract="0.50674875"
                           z3="5.46976"
                           zFract="0.75522843"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41099"
                           xFract="0.74711385"
                           y3="5.41582"
                           yFract="0.74778075"
                           z3="3.54688"
                           zFract="0.48972982"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
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                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s6;;s2s4s8;s1s9;s2s6s8s11;;s6s8s9s13;s3s5s11s15;s4;s4s8s11;s10;s17s18;s8s18;s8s15s21;s14;s18s21s22;s12s15s22;s3s11s16s19;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s15s16s23s25s29;s14s22s24s25s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.771">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04163"
                           xFract="0.005748"
                           y3="7.24103"
                           yFract="0.99979372"
                           z3="7.1865"
                           zFract="0.99226458"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14138"
                           xFract="0.01952082"
                           y3="1.69774"
                           yFract="0.23441275"
                           z3="1.9016"
                           zFract="0.2625604"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74389"
                           xFract="0.24078484"
                           y3="7.05128"
                           yFract="0.97359429"
                           z3="1.73261"
                           zFract="0.23922737"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79745"
                           xFract="0.24818005"
                           y3="1.80923"
                           yFract="0.24980656"
                           z3="0.0579"
                           zFract="0.00799445"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03937"
                           xFract="0.00543595"
                           y3="7.08121"
                           yFract="0.97772683"
                           z3="3.70091"
                           zFract="0.51099727"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00065"
                           xFract="0.00008975"
                           y3="1.85634"
                           yFract="0.2563112"
                           z3="5.37338"
                           zFract="0.74192091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74943"
                           xFract="0.24154977"
                           y3="0.08039"
                           yFract="0.01109972"
                           z3="5.51324"
                           zFract="0.76123186"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77455"
                           xFract="0.24501817"
                           y3="1.73423"
                           yFract="0.23945105"
                           z3="3.69448"
                           zFract="0.51010946"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11025"
                           xFract="0.01522259"
                           y3="3.6759"
                           yFract="0.50754406"
                           z3="7.23862"
                           zFract="0.99946096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15449"
                           xFract="0.98784485"
                           y3="5.36013"
                           yFract="0.74009144"
                           z3="1.79449"
                           zFract="0.24777136"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82291"
                           xFract="0.2516954"
                           y3="3.69596"
                           yFract="0.51031381"
                           z3="1.93991"
                           zFract="0.26784999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80307"
                           xFract="0.24895603"
                           y3="5.40521"
                           yFract="0.74631579"
                           z3="7.20429"
                           zFract="0.9947209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01596"
                           xFract="0.00220365"
                           y3="3.56129"
                           yFract="0.49171946"
                           z3="3.67134"
                           zFract="0.50691444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17389"
                           xFract="0.99052347"
                           y3="5.36546"
                           yFract="0.74082737"
                           z3="5.44527"
                           zFract="0.75184701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9148"
                           xFract="0.26438297"
                           y3="3.50468"
                           yFract="0.48390313"
                           z3="5.28638"
                           zFract="0.72990852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90682"
                           xFract="0.26328114"
                           y3="5.48519"
                           yFract="0.7573589"
                           z3="3.68439"
                           zFract="0.5087163"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63367"
                           xFract="0.50171321"
                           y3="0.07404"
                           yFract="0.01022296"
                           z3="7.23692"
                           zFract="0.99922624"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59551"
                           xFract="0.49644433"
                           y3="1.96982"
                           yFract="0.27197977"
                           z3="1.92793"
                           zFract="0.26619587"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41212"
                           xFract="0.74726987"
                           y3="7.18436"
                           yFract="0.9919691"
                           z3="1.93935"
                           zFract="0.26777267"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5805"
                           xFract="0.77051868"
                           y3="1.87479"
                           yFract="0.25885865"
                           z3="0.1041"
                           zFract="0.01437344"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62039"
                           xFract="0.4998796"
                           y3="0.0058"
                           yFract="0.00080083"
                           z3="3.56948"
                           zFract="0.49285028"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79387"
                           xFract="0.52383258"
                           y3="1.86405"
                           yFract="0.25737574"
                           z3="5.38599"
                           zFract="0.74366202"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39087"
                           xFract="0.74433581"
                           y3="7.18365"
                           yFract="0.99187107"
                           z3="5.32359"
                           zFract="0.73504624"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.2988"
                           xFract="0.7316234"
                           y3="1.78879"
                           yFract="0.24698434"
                           z3="3.58672"
                           zFract="0.49523067"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54676"
                           xFract="0.48971325"
                           y3="3.61193"
                           yFract="0.4987115"
                           z3="7.10792"
                           zFract="0.98141477"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65374"
                           xFract="0.50448435"
                           y3="5.41087"
                           yFract="0.74709728"
                           z3="1.68261"
                           zFract="0.2323237"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25426"
                           xFract="0.72547361"
                           y3="3.63599"
                           yFract="0.50203355"
                           z3="1.66991"
                           zFract="0.23057017"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36652"
                           xFract="0.74097373"
                           y3="5.50608"
                           yFract="0.76024325"
                           z3="0.05807"
                           zFract="0.00801792"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6451"
                           xFract="0.50329139"
                           y3="3.79011"
                           yFract="0.52331342"
                           z3="3.6435"
                           zFract="0.50307048"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60657"
                           xFract="0.49797143"
                           y3="5.53113"
                           yFract="0.76370199"
                           z3="5.44814"
                           zFract="0.75224328"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39244"
                           xFract="0.74455259"
                           y3="3.67281"
                           yFract="0.50711741"
                           z3="5.46828"
                           zFract="0.75502408"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41367"
                           xFract="0.74748389"
                           y3="5.41341"
                           yFract="0.74744799"
                           z3="3.5451"
                           zFract="0.48948405"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s6;s2s6s7;s6;;s2s4s8;s1s9;s2s6s8s11;;s6s8s9s13;s3s5s11s15;s7;s4s8s11;s10;;s8s18;s8s15s17s21;s14;s18s21s22;s12s15s22;s3s11s16s19;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s15s16s23s25s29;s14s22s24s25s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.772">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03905"
                           xFract="0.00539177"
                           y3="7.24167"
                           yFract="0.99988209"
                           z3="7.18049"
                           zFract="0.99143475"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14448"
                           xFract="0.01994885"
                           y3="1.68906"
                           yFract="0.23321428"
                           z3="1.90266"
                           zFract="0.26270676"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7435"
                           xFract="0.24073099"
                           y3="7.06209"
                           yFract="0.97508686"
                           z3="1.73575"
                           zFract="0.23966092"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79293"
                           xFract="0.24755596"
                           y3="1.80787"
                           yFract="0.24961878"
                           z3="0.06377"
                           zFract="0.00880494"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03242"
                           xFract="0.00447634"
                           y3="7.08539"
                           yFract="0.97830397"
                           z3="3.71775"
                           zFract="0.51332243"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24001"
                           xFract="0.99965288"
                           y3="1.85398"
                           yFract="0.25598534"
                           z3="5.37675"
                           zFract="0.74238622"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74997"
                           xFract="0.24162433"
                           y3="0.08915"
                           yFract="0.01230924"
                           z3="5.50681"
                           zFract="0.76034405"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76563"
                           xFract="0.24378656"
                           y3="1.72314"
                           yFract="0.23791982"
                           z3="3.69278"
                           zFract="0.50987473"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11058"
                           xFract="0.01526816"
                           y3="3.67651"
                           yFract="0.50762828"
                           z3="7.2362"
                           zFract="0.99912682"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15275"
                           xFract="0.9876046"
                           y3="5.35912"
                           yFract="0.73995198"
                           z3="1.79677"
                           zFract="0.24808616"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82086"
                           xFract="0.25141235"
                           y3="3.7019"
                           yFract="0.51113396"
                           z3="1.94129"
                           zFract="0.26804053"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80531"
                           xFract="0.24926531"
                           y3="5.40434"
                           yFract="0.74619566"
                           z3="7.19503"
                           zFract="0.99344234"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01309"
                           xFract="0.00180738"
                           y3="3.57114"
                           yFract="0.49307948"
                           z3="3.67487"
                           zFract="0.50740184"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17785"
                           xFract="0.99107024"
                           y3="5.3589"
                           yFract="0.73992161"
                           z3="5.45158"
                           zFract="0.75271825"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91523"
                           xFract="0.26444234"
                           y3="3.49865"
                           yFract="0.48307054"
                           z3="5.28632"
                           zFract="0.72990024"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91768"
                           xFract="0.26478062"
                           y3="5.48899"
                           yFract="0.75788358"
                           z3="3.68717"
                           zFract="0.50910014"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63393"
                           xFract="0.50174911"
                           y3="0.0726"
                           yFract="0.01002413"
                           z3="7.23076"
                           zFract="0.9983757"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59248"
                           xFract="0.49602597"
                           y3="1.97576"
                           yFract="0.27279992"
                           z3="1.9314"
                           zFract="0.26667499"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40841"
                           xFract="0.74675762"
                           y3="7.17488"
                           yFract="0.99066016"
                           z3="1.94375"
                           zFract="0.26838019"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5844"
                           xFract="0.77105716"
                           y3="1.87513"
                           yFract="0.2589056"
                           z3="0.10011"
                           zFract="0.01382253"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62119"
                           xFract="0.49999006"
                           y3="0.00172"
                           yFract="0.00023749"
                           z3="3.57354"
                           zFract="0.49341086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79632"
                           xFract="0.52417086"
                           y3="1.86628"
                           yFract="0.25768365"
                           z3="5.38413"
                           zFract="0.7434052"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39316"
                           xFract="0.744652"
                           y3="7.18086"
                           yFract="0.99148584"
                           z3="5.31636"
                           zFract="0.73404796"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.29932"
                           xFract="0.73169519"
                           y3="1.79267"
                           yFract="0.24752006"
                           z3="3.58499"
                           zFract="0.4949918"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54187"
                           xFract="0.48903808"
                           y3="3.6070"
                           yFract="0.4980308"
                           z3="7.09981"
                           zFract="0.98029499"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65431"
                           xFract="0.50456305"
                           y3="5.40342"
                           yFract="0.74606864"
                           z3="1.67865"
                           zFract="0.23177693"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.25971"
                           xFract="0.72622611"
                           y3="3.63874"
                           yFract="0.50241325"
                           z3="1.67465"
                           zFract="0.23122464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36032"
                           xFract="0.74011767"
                           y3="5.50821"
                           yFract="0.76053735"
                           z3="0.05752"
                           zFract="0.00794198"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65717"
                           xFract="0.50495794"
                           y3="3.78881"
                           yFract="0.52313392"
                           z3="3.64453"
                           zFract="0.50321269"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6152"
                           xFract="0.499163"
                           y3="5.53887"
                           yFract="0.76477068"
                           z3="5.44606"
                           zFract="0.75195609"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38212"
                           xFract="0.74312767"
                           y3="3.67557"
                           yFract="0.50749849"
                           z3="5.46671"
                           zFract="0.7548073"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41663"
                           xFract="0.74789259"
                           y3="5.4105"
                           yFract="0.7470462"
                           z3="3.54393"
                           zFract="0.48932251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;;s2s7;;;s2s4s8;s1s9;s2s8s11;;s8s9s13;s3s5s11s15;s7;s4s8s11;s10;;s8s18;s8s15s17s21;s14;s6s18s21s22;s12s15s22;s3s11s16s19;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s15s16s23s25s29;s6s14s22s24s25s29s30;s10s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.773">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03539"
                           xFract="0.00488642"
                           y3="7.24217"
                           yFract="0.99995112"
                           z3="7.17477"
                           zFract="0.99064497"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14657"
                           xFract="0.02023742"
                           y3="1.68073"
                           yFract="0.23206413"
                           z3="1.90355"
                           zFract="0.26282964"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74372"
                           xFract="0.24076137"
                           y3="7.07386"
                           yFract="0.97671199"
                           z3="1.73953"
                           zFract="0.24018284"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78862"
                           xFract="0.24696087"
                           y3="1.80675"
                           yFract="0.24946414"
                           z3="0.06963"
                           zFract="0.00961405"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02521"
                           xFract="0.00348083"
                           y3="7.09041"
                           yFract="0.9789971"
                           z3="3.7343"
                           zFract="0.51560754"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23599"
                           xFract="0.99909783"
                           y3="1.85125"
                           yFract="0.2556084"
                           z3="5.38084"
                           zFract="0.74295094"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75144"
                           xFract="0.2418273"
                           y3="0.09757"
                           yFract="0.01347182"
                           z3="5.49992"
                           zFract="0.75939272"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75731"
                           xFract="0.24263779"
                           y3="1.71168"
                           yFract="0.2363375"
                           z3="3.69024"
                           zFract="0.50952403"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.11035"
                           xFract="0.0152364"
                           y3="3.67644"
                           yFract="0.50761861"
                           z3="7.23387"
                           zFract="0.99880511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15147"
                           xFract="0.98742786"
                           y3="5.35819"
                           yFract="0.73982358"
                           z3="1.79923"
                           zFract="0.24842583"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81849"
                           xFract="0.25108512"
                           y3="3.70769"
                           yFract="0.51193341"
                           z3="1.94212"
                           zFract="0.26815513"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80771"
                           xFract="0.24959669"
                           y3="5.40348"
                           yFract="0.74607692"
                           z3="7.18528"
                           zFract="0.99209613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00959"
                           xFract="0.00132412"
                           y3="3.58168"
                           yFract="0.49453478"
                           z3="3.67777"
                           zFract="0.50780225"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18238"
                           xFract="0.99169571"
                           y3="5.35236"
                           yFract="0.73901861"
                           z3="5.45801"
                           zFract="0.75360606"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9149"
                           xFract="0.26439678"
                           y3="3.49335"
                           yFract="0.48233875"
                           z3="5.28723"
                           zFract="0.73002589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92782"
                           xFract="0.26618069"
                           y3="5.49273"
                           yFract="0.75839997"
                           z3="3.68988"
                           zFract="0.50947432"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63431"
                           xFract="0.50180158"
                           y3="0.07156"
                           yFract="0.00988053"
                           z3="7.22479"
                           zFract="0.99755141"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58862"
                           xFract="0.49549301"
                           y3="1.98053"
                           yFract="0.27345853"
                           z3="1.93389"
                           zFract="0.26701879"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40511"
                           xFract="0.74630198"
                           y3="7.16629"
                           yFract="0.98947411"
                           z3="1.9470"
                           zFract="0.26882893"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.58785"
                           xFract="0.77153352"
                           y3="1.87468"
                           yFract="0.25884346"
                           z3="0.09552"
                           zFract="0.01318877"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62129"
                           xFract="0.50000387"
                           y3="7.24008"
                           yFract="0.99966255"
                           z3="3.57778"
                           zFract="0.49399629"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79767"
                           xFract="0.52435725"
                           y3="1.86768"
                           yFract="0.25787695"
                           z3="5.38287"
                           zFract="0.74323123"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39608"
                           xFract="0.74505518"
                           y3="7.17858"
                           yFract="0.99117103"
                           z3="5.30987"
                           zFract="0.73315187"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30169"
                           xFract="0.73202243"
                           y3="1.79723"
                           yFract="0.24814968"
                           z3="3.5830"
                           zFract="0.49471704"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53699"
                           xFract="0.48836428"
                           y3="3.60186"
                           yFract="0.4973211"
                           z3="7.09239"
                           zFract="0.97927049"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65379"
                           xFract="0.50449125"
                           y3="5.3963"
                           yFract="0.74508555"
                           z3="1.67538"
                           zFract="0.23132543"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.26696"
                           xFract="0.72722714"
                           y3="3.64152"
                           yFract="0.50279709"
                           z3="1.6803"
                           zFract="0.23200475"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35483"
                           xFract="0.73935965"
                           y3="5.51028"
                           yFract="0.76082316"
                           z3="0.05587"
                           zFract="0.00771416"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66962"
                           xFract="0.50667695"
                           y3="3.78657"
                           yFract="0.52282464"
                           z3="3.64543"
                           zFract="0.50333696"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62391"
                           xFract="0.50036562"
                           y3="5.54642"
                           yFract="0.76581313"
                           z3="5.44415"
                           zFract="0.75169237"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37229"
                           xFract="0.74177041"
                           y3="3.67844"
                           yFract="0.50789476"
                           z3="5.46508"
                           zFract="0.75458224"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41989"
                           xFract="0.7483427"
                           y3="5.40707"
                           yFract="0.7465726"
                           z3="3.54342"
                           zFract="0.48925209"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a16 a26" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;;s2s7;;;s2s4s8;s1s9;s2s8s11;;s8s9s13;s3s5s11s15;s7;s4s8s11;s10;;s3s16s19;s8s15s17;s14s21;s6s18s22;s12s15s22;s3s11s16s19s21;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s29;s6s14s22s24s25s29s30;s10s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.774">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03069"
                           xFract="0.00423747"
                           y3="7.24251"
                           yFract="0.99999807"
                           z3="7.16936"
                           zFract="0.989898"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14753"
                           xFract="0.02036997"
                           y3="1.67283"
                           yFract="0.23097335"
                           z3="1.90427"
                           zFract="0.26292906"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7446"
                           xFract="0.24088287"
                           y3="7.08646"
                           yFract="0.97845171"
                           z3="1.74392"
                           zFract="0.24078898"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78453"
                           xFract="0.24639615"
                           y3="1.80589"
                           yFract="0.24934539"
                           z3="0.07546"
                           zFract="0.01041902"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01776"
                           xFract="0.00245218"
                           y3="7.09621"
                           yFract="0.97979793"
                           z3="3.75043"
                           zFract="0.51783467"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2311"
                           xFract="0.99842265"
                           y3="1.84825"
                           yFract="0.25519418"
                           z3="5.38562"
                           zFract="0.74361093"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75391"
                           xFract="0.24216834"
                           y3="0.10557"
                           yFract="0.01457641"
                           z3="5.49267"
                           zFract="0.75839169"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74961"
                           xFract="0.24157462"
                           y3="1.69997"
                           yFract="0.23472066"
                           z3="3.68683"
                           zFract="0.5090532"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10956"
                           xFract="0.01512732"
                           y3="3.67568"
                           yFract="0.50751368"
                           z3="7.23166"
                           zFract="0.99849997"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15074"
                           xFract="0.98732707"
                           y3="5.35741"
                           yFract="0.73971588"
                           z3="1.80184"
                           zFract="0.2487862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8158"
                           xFract="0.2507137"
                           y3="3.71331"
                           yFract="0.51270938"
                           z3="1.9424"
                           zFract="0.2681938"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81029"
                           xFract="0.24995292"
                           y3="5.40269"
                           yFract="0.74596784"
                           z3="7.1751"
                           zFract="0.99069054"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00549"
                           xFract="0.00075802"
                           y3="3.59282"
                           yFract="0.49607292"
                           z3="3.68003"
                           zFract="0.5081143"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18748"
                           xFract="0.99239989"
                           y3="5.34586"
                           yFract="0.73812113"
                           z3="5.46452"
                           zFract="0.75450492"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9138"
                           xFract="0.2642449"
                           y3="3.48879"
                           yFract="0.48170914"
                           z3="5.28904"
                           zFract="0.7302758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93716"
                           xFract="0.26747029"
                           y3="5.49639"
                           yFract="0.75890532"
                           z3="3.69248"
                           zFract="0.50983331"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63481"
                           xFract="0.50187062"
                           y3="0.07096"
                           yFract="0.00979769"
                           z3="7.21903"
                           zFract="0.9967561"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58394"
                           xFract="0.49484682"
                           y3="1.9841"
                           yFract="0.27395146"
                           z3="1.93539"
                           zFract="0.2672259"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40221"
                           xFract="0.74590157"
                           y3="7.15868"
                           yFract="0.98842337"
                           z3="1.94906"
                           zFract="0.26911336"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5908"
                           xFract="0.77194083"
                           y3="1.87345"
                           yFract="0.25867363"
                           z3="0.09039"
                           zFract="0.01248046"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62072"
                           xFract="0.49992516"
                           y3="7.2359"
                           yFract="0.9990854"
                           z3="3.58212"
                           zFract="0.49459553"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79788"
                           xFract="0.52438625"
                           y3="1.86816"
                           yFract="0.25794323"
                           z3="5.38219"
                           zFract="0.74313734"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39963"
                           xFract="0.74554534"
                           y3="7.17685"
                           yFract="0.99093217"
                           z3="5.30418"
                           zFract="0.73236623"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.30595"
                           xFract="0.73261062"
                           y3="1.80244"
                           yFract="0.24886904"
                           z3="3.58073"
                           zFract="0.49440361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53216"
                           xFract="0.48769738"
                           y3="3.59655"
                           yFract="0.49658793"
                           z3="7.08579"
                           zFract="0.9783592"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65212"
                           xFract="0.50426067"
                           y3="5.38957"
                           yFract="0.74415632"
                           z3="1.67283"
                           zFract="0.23097335"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.27602"
                           xFract="0.72847808"
                           y3="3.64424"
                           yFract="0.50317265"
                           z3="1.68677"
                           zFract="0.23289809"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35013"
                           xFract="0.7387107"
                           y3="5.51227"
                           yFract="0.76109793"
                           z3="0.05311"
                           zFract="0.00733308"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68231"
                           xFract="0.50842911"
                           y3="3.78337"
                           yFract="0.5223828"
                           z3="3.64621"
                           zFract="0.50344466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63264"
                           xFract="0.501571"
                           y3="5.55372"
                           yFract="0.76682107"
                           z3="5.44242"
                           zFract="0.7514535"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36305"
                           xFract="0.74049461"
                           y3="3.68142"
                           yFract="0.50830622"
                           z3="5.46341"
                           zFract="0.75435166"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42345"
                           xFract="0.74883425"
                           y3="5.40313"
                           yFract="0.74602859"
                           z3="3.54361"
                           zFract="0.48927832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;;s2s7;;;s2s4s8;s1s9;s2s8s11;;s8s9s12s13;s3s5s11s15;s7;s4s8s11;s10;;s3s16s19;s8s15s17;s14s21;s6s18s22;s12s15s22;s3s11s16s19s21;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s6s14s22s24s25s29s30;s10s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.775">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02497"
                           xFract="0.00344769"
                           y3="0.0001"
                           yFract="0.00001381"
                           z3="7.16431"
                           zFract="0.98920073"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14723"
                           xFract="0.02032855"
                           y3="1.66541"
                           yFract="0.22994884"
                           z3="1.90482"
                           zFract="0.263005"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74617"
                           xFract="0.24109965"
                           y3="7.09976"
                           yFract="0.98028809"
                           z3="1.74887"
                           zFract="0.24147245"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7807"
                           xFract="0.24586732"
                           y3="1.80528"
                           yFract="0.24926117"
                           z3="0.08124"
                           zFract="0.01121708"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01013"
                           xFract="0.00139868"
                           y3="7.10272"
                           yFract="0.98069678"
                           z3="3.76605"
                           zFract="0.51999137"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22534"
                           xFract="0.99762735"
                           y3="1.84505"
                           yFract="0.25475235"
                           z3="5.39104"
                           zFract="0.74435929"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75741"
                           xFract="0.24265159"
                           y3="0.11311"
                           yFract="0.01561748"
                           z3="5.48518"
                           zFract="0.75735752"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74257"
                           xFract="0.24060259"
                           y3="1.68815"
                           yFract="0.23308863"
                           z3="3.68255"
                           zFract="0.50846224"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10818"
                           xFract="0.01493678"
                           y3="3.67419"
                           yFract="0.50730795"
                           z3="7.22963"
                           zFract="0.99821968"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15061"
                           xFract="0.98730912"
                           y3="5.35685"
                           yFract="0.73963856"
                           z3="1.80454"
                           zFract="0.24915899"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81277"
                           xFract="0.25029534"
                           y3="3.71872"
                           yFract="0.51345636"
                           z3="1.94218"
                           zFract="0.26816342"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81303"
                           xFract="0.25033124"
                           y3="5.40206"
                           yFract="0.74588086"
                           z3="7.16456"
                           zFract="0.98923524"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00084"
                           xFract="0.00011598"
                           y3="3.60449"
                           yFract="0.49768423"
                           z3="3.68167"
                           zFract="0.50834074"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19314"
                           xFract="0.99318138"
                           y3="5.33944"
                           yFract="0.7372347"
                           z3="5.47108"
                           zFract="0.75541068"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91191"
                           xFract="0.26398394"
                           y3="3.48496"
                           yFract="0.48118032"
                           z3="5.29163"
                           zFract="0.73063341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94563"
                           xFract="0.26863977"
                           y3="5.49991"
                           yFract="0.75939134"
                           z3="3.69499"
                           zFract="0.51017988"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63539"
                           xFract="0.5019507"
                           y3="0.07084"
                           yFract="0.00978112"
                           z3="7.21354"
                           zFract="0.99599808"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57846"
                           xFract="0.49409018"
                           y3="1.98645"
                           yFract="0.27427593"
                           z3="1.93586"
                           zFract="0.2672908"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39973"
                           xFract="0.74555914"
                           y3="7.15212"
                           yFract="0.98751761"
                           z3="1.9499"
                           zFract="0.26922935"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.59319"
                           xFract="0.77227083"
                           y3="1.87147"
                           yFract="0.25840025"
                           z3="0.08477"
                           zFract="0.01170448"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61953"
                           xFract="0.49976086"
                           y3="7.2318"
                           yFract="0.9985193"
                           z3="3.58653"
                           zFract="0.49520443"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79693"
                           xFract="0.52425508"
                           y3="1.86764"
                           yFract="0.25787143"
                           z3="5.38206"
                           zFract="0.74311939"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4038"
                           xFract="0.7461211"
                           y3="7.17573"
                           yFract="0.99077752"
                           z3="5.29938"
                           zFract="0.73170348"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3121"
                           xFract="0.73345977"
                           y3="1.80825"
                           yFract="0.24967125"
                           z3="3.57817"
                           zFract="0.49405014"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52744"
                           xFract="0.48704568"
                           y3="3.59108"
                           yFract="0.49583267"
                           z3="7.08012"
                           zFract="0.97757633"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64925"
                           xFract="0.5038644"
                           y3="5.38325"
                           yFract="0.7432837"
                           z3="1.6710"
                           zFract="0.23072067"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.28688"
                           xFract="0.72997756"
                           y3="3.64682"
                           yFract="0.50352888"
                           z3="1.6940"
                           zFract="0.23389636"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34627"
                           xFract="0.73817774"
                           y3="5.51413"
                           yFract="0.76135474"
                           z3="0.04923"
                           zFract="0.00679735"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69509"
                           xFract="0.51019368"
                           y3="3.77922"
                           yFract="0.5218098"
                           z3="3.64684"
                           zFract="0.50353164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64133"
                           xFract="0.50277086"
                           y3="5.56068"
                           yFract="0.76778206"
                           z3="5.44088"
                           zFract="0.75124087"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3545"
                           xFract="0.73931408"
                           y3="3.68452"
                           yFract="0.50873425"
                           z3="5.46175"
                           zFract="0.75412246"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42735"
                           xFract="0.74937273"
                           y3="5.39873"
                           yFract="0.74542107"
                           z3="3.54452"
                           zFract="0.48940397"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;s1;s2s7;;;s2s4s8;s9;s2s8s11;;s8s9s12s13;s3s5s11s15;s7;s4s8s11;s10;;s3s16s19;s8s15s17;s14s21;s6s18s22;s12s15s22;s3s11s16s19s21;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s6s14s22s24s25s29s30;s10s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.776">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01828"
                           xFract="0.00252398"
                           y3="7.24248"
                           yFract="0.99999392"
                           z3="7.15963"
                           zFract="0.98855454"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14556"
                           xFract="0.02009797"
                           y3="1.65854"
                           yFract="0.22900028"
                           z3="1.90518"
                           zFract="0.2630547"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74848"
                           xFract="0.2414186"
                           y3="7.11362"
                           yFract="0.98220178"
                           z3="1.75433"
                           zFract="0.24222633"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77712"
                           xFract="0.24537302"
                           y3="1.80492"
                           yFract="0.24921146"
                           z3="0.08691"
                           zFract="0.01199996"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00237"
                           xFract="0.00032723"
                           y3="7.10987"
                           yFract="0.98168401"
                           z3="3.78102"
                           zFract="0.52205833"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21872"
                           xFract="0.9967133"
                           y3="1.84175"
                           yFract="0.25429671"
                           z3="5.39704"
                           zFract="0.74518773"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76196"
                           xFract="0.24327983"
                           y3="0.12012"
                           yFract="0.01658538"
                           z3="5.47757"
                           zFract="0.75630678"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73621"
                           xFract="0.23972444"
                           y3="1.67636"
                           yFract="0.23146074"
                           z3="3.67741"
                           zFract="0.50775255"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.1062"
                           xFract="0.0146634"
                           y3="3.67198"
                           yFract="0.50700281"
                           z3="7.22782"
                           zFract="0.99796977"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15115"
                           xFract="0.98738368"
                           y3="5.35658"
                           yFract="0.73960128"
                           z3="1.80731"
                           zFract="0.24954146"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8094"
                           xFract="0.24983003"
                           y3="3.72388"
                           yFract="0.51416882"
                           z3="1.94147"
                           zFract="0.26806539"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81594"
                           xFract="0.25073303"
                           y3="5.40163"
                           yFract="0.74582148"
                           z3="7.15373"
                           zFract="0.98773991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23824"
                           xFract="0.99940849"
                           y3="3.61658"
                           yFract="0.49935354"
                           z3="3.68268"
                           zFract="0.50848019"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19934"
                           xFract="0.99403744"
                           y3="5.33316"
                           yFract="0.7363676"
                           z3="5.47765"
                           zFract="0.75631783"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90921"
                           xFract="0.26361114"
                           y3="3.48184"
                           yFract="0.48074953"
                           z3="5.29491"
                           zFract="0.73108629"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95315"
                           xFract="0.26967808"
                           y3="5.50324"
                           yFract="0.75985112"
                           z3="3.69737"
                           zFract="0.51050849"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63605"
                           xFract="0.50204183"
                           y3="0.07123"
                           yFract="0.00983497"
                           z3="7.20836"
                           zFract="0.99528286"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57224"
                           xFract="0.49323137"
                           y3="1.98758"
                           yFract="0.27443195"
                           z3="1.93529"
                           zFract="0.26721209"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39766"
                           xFract="0.74527333"
                           y3="7.14667"
                           yFract="0.98676511"
                           z3="1.94951"
                           zFract="0.2691755"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.59495"
                           xFract="0.77251384"
                           y3="1.86876"
                           yFract="0.25802607"
                           z3="0.07873"
                           zFract="0.01087052"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61779"
                           xFract="0.49952061"
                           y3="7.22787"
                           yFract="0.99797667"
                           z3="3.59095"
                           zFract="0.49581472"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79482"
                           xFract="0.52396375"
                           y3="1.86605"
                           yFract="0.25765189"
                           z3="5.38243"
                           zFract="0.74317047"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40853"
                           xFract="0.74677419"
                           y3="7.17526"
                           yFract="0.99071263"
                           z3="5.29554"
                           zFract="0.73117328"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.32013"
                           xFract="0.7345685"
                           y3="1.8146"
                           yFract="0.25054801"
                           z3="3.5753"
                           zFract="0.49365387"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52288"
                           xFract="0.48641606"
                           y3="3.58549"
                           yFract="0.49506084"
                           z3="7.07549"
                           zFract="0.97693705"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64516"
                           xFract="0.50329968"
                           y3="5.37736"
                           yFract="0.74247044"
                           z3="1.66989"
                           zFract="0.23056741"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.29951"
                           xFract="0.73172143"
                           y3="3.64918"
                           yFract="0.50385473"
                           z3="1.70188"
                           zFract="0.23498438"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34329"
                           xFract="0.73776628"
                           y3="5.51583"
                           yFract="0.76158947"
                           z3="0.04427"
                           zFract="0.00611251"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70779"
                           xFract="0.51194722"
                           y3="3.77412"
                           yFract="0.52110563"
                           z3="3.64735"
                           zFract="0.50360206"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64992"
                           xFract="0.50395691"
                           y3="5.56722"
                           yFract="0.76868506"
                           z3="5.43953"
                           zFract="0.75105447"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34675"
                           xFract="0.73824402"
                           y3="3.68772"
                           yFract="0.50917608"
                           z3="5.46015"
                           zFract="0.75390154"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43158"
                           xFract="0.74995678"
                           y3="5.39392"
                           yFract="0.74475694"
                           z3="3.5462"
                           zFract="0.48963593"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
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                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a5 a16" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;s3;;;s2s7;;;s2s4s8;s1s9;s6s10;s13;s8s9s12;s3s5s11s15;s7;s4s8s11;s10;;s3s16s19;s7s8s15s17;s14s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s6s13s14s22s24s25s29s30;s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.777">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0107"
                           xFract="0.00147739"
                           y3="7.24201"
                           yFract="0.99992903"
                           z3="7.15536"
                           zFract="0.98796497"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14239"
                           xFract="0.01966027"
                           y3="1.65231"
                           yFract="0.22814008"
                           z3="1.90533"
                           zFract="0.26307541"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75155"
                           xFract="0.24184248"
                           y3="7.12789"
                           yFract="0.98417209"
                           z3="1.76025"
                           zFract="0.24304372"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7738"
                           xFract="0.24491462"
                           y3="1.80481"
                           yFract="0.24919627"
                           z3="0.09244"
                           zFract="0.01276351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23707"
                           xFract="0.99924695"
                           y3="7.11759"
                           yFract="0.98274994"
                           z3="3.7952"
                           zFract="0.52401621"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21128"
                           xFract="0.99568603"
                           y3="1.83843"
                           yFract="0.2538383"
                           z3="5.40358"
                           zFract="0.74609073"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76756"
                           xFract="0.24405304"
                           y3="0.12655"
                           yFract="0.01747319"
                           z3="5.46996"
                           zFract="0.75525604"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73054"
                           xFract="0.23894156"
                           y3="1.66476"
                           yFract="0.22985909"
                           z3="3.67143"
                           zFract="0.50692687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10361"
                           xFract="0.01430579"
                           y3="3.66903"
                           yFract="0.50659549"
                           z3="7.22629"
                           zFract="0.99775852"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15242"
                           xFract="0.98755903"
                           y3="5.3567"
                           yFract="0.73961785"
                           z3="1.81008"
                           zFract="0.24992392"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80569"
                           xFract="0.24931778"
                           y3="3.72877"
                           yFract="0.514844"
                           z3="1.9403"
                           zFract="0.26790384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81903"
                           xFract="0.25115968"
                           y3="5.40147"
                           yFract="0.74579939"
                           z3="7.14269"
                           zFract="0.98621558"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2327"
                           xFract="0.99864357"
                           y3="3.6290"
                           yFract="0.50106841"
                           z3="3.6831"
                           zFract="0.50853818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20606"
                           xFract="0.99496529"
                           y3="5.32706"
                           yFract="0.73552535"
                           z3="5.48417"
                           zFract="0.75721806"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90569"
                           xFract="0.26312512"
                           y3="3.4794"
                           yFract="0.48041263"
                           z3="5.29877"
                           zFract="0.73161925"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95962"
                           xFract="0.27057142"
                           y3="5.50632"
                           yFract="0.76027639"
                           z3="3.69963"
                           zFract="0.51082054"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63677"
                           xFract="0.50214124"
                           y3="0.07216"
                           yFract="0.00996338"
                           z3="7.20355"
                           zFract="0.99461873"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56535"
                           xFract="0.49228004"
                           y3="1.98749"
                           yFract="0.27441953"
                           z3="1.93369"
                           zFract="0.26699118"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39598"
                           xFract="0.74504137"
                           y3="7.14238"
                           yFract="0.98617278"
                           z3="1.94788"
                           zFract="0.26895044"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.59602"
                           xFract="0.77266157"
                           y3="1.86536"
                           yFract="0.25755662"
                           z3="0.07232"
                           zFract="0.00998547"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6156"
                           xFract="0.49921823"
                           y3="7.22422"
                           yFract="0.9974727"
                           z3="3.59532"
                           zFract="0.4964181"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.79157"
                           xFract="0.52351501"
                           y3="1.86334"
                           yFract="0.25727771"
                           z3="5.38324"
                           zFract="0.74328231"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41378"
                           xFract="0.74749908"
                           y3="7.17551"
                           yFract="0.99074715"
                           z3="5.29276"
                           zFract="0.73078943"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.33001"
                           xFract="0.73593267"
                           y3="1.82144"
                           yFract="0.25149244"
                           z3="3.57211"
                           zFract="0.49321342"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51854"
                           xFract="0.48581682"
                           y3="3.5798"
                           yFract="0.4942752"
                           z3="7.07203"
                           zFract="0.97645931"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63985"
                           xFract="0.50256651"
                           y3="5.37193"
                           yFract="0.7417207"
                           z3="1.66949"
                           zFract="0.23051218"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31389"
                           xFract="0.73370692"
                           y3="3.65124"
                           yFract="0.50413916"
                           z3="1.71033"
                           zFract="0.2361511"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34123"
                           xFract="0.73748185"
                           y3="5.51732"
                           yFract="0.7617952"
                           z3="0.03826"
                           zFract="0.00528269"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.72025"
                           xFract="0.51366761"
                           y3="3.76807"
                           yFract="0.52027028"
                           z3="3.64771"
                           zFract="0.50365177"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65834"
                           xFract="0.50511949"
                           y3="5.57327"
                           yFract="0.7695204"
                           z3="5.43837"
                           zFract="0.7508943"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3399"
                           xFract="0.73729821"
                           y3="3.69102"
                           yFract="0.50963173"
                           z3="5.45865"
                           zFract="0.75369443"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43613"
                           xFract="0.75058502"
                           y3="5.38877"
                           yFract="0.74404586"
                           z3="3.54864"
                           zFract="0.48997283"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;s5;s2s4;s1s9;s6s10;s5s13;s8s9s12;s3s11s15;s7;s4s8s11;s5s10;;s3s16s19;s7s8s15s17;s5s14s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s6s13s14s22s24s25s29s30;s5s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.778">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00231"
                           xFract="0.00031895"
                           y3="7.24119"
                           yFract="0.99981581"
                           z3="7.15153"
                           zFract="0.98743615"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13759"
                           xFract="0.01899752"
                           y3="1.64679"
                           yFract="0.22737791"
                           z3="1.90526"
                           zFract="0.26306575"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75541"
                           xFract="0.24237545"
                           y3="7.14243"
                           yFract="0.98617968"
                           z3="1.76656"
                           zFract="0.24391497"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77073"
                           xFract="0.24449073"
                           y3="1.80491"
                           yFract="0.24921008"
                           z3="0.09778"
                           zFract="0.01350082"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22925"
                           xFract="0.99816721"
                           y3="7.12579"
                           yFract="0.98388214"
                           z3="3.80845"
                           zFract="0.52584569"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20307"
                           xFract="0.99455245"
                           y3="1.8352"
                           yFract="0.25339233"
                           z3="5.41058"
                           zFract="0.74705724"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77422"
                           xFract="0.24497261"
                           y3="0.13235"
                           yFract="0.01827402"
                           z3="5.46249"
                           zFract="0.75422463"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7256"
                           xFract="0.23825948"
                           y3="1.65355"
                           yFract="0.22831129"
                           z3="3.66462"
                           zFract="0.50598659"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.10041"
                           xFract="0.01386395"
                           y3="3.66534"
                           yFract="0.506086"
                           z3="7.22508"
                           zFract="0.99759145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15448"
                           xFract="0.98784346"
                           y3="5.35729"
                           yFract="0.73969931"
                           z3="1.81281"
                           zFract="0.25030086"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80163"
                           xFract="0.2487572"
                           y3="3.73333"
                           yFract="0.51547361"
                           z3="1.93868"
                           zFract="0.26768016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82228"
                           xFract="0.25160842"
                           y3="5.40163"
                           yFract="0.74582148"
                           z3="7.13152"
                           zFract="0.9846733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22682"
                           xFract="0.9978317"
                           y3="3.64162"
                           yFract="0.5028109"
                           z3="3.68293"
                           zFract="0.50851471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21329"
                           xFract="0.99596356"
                           y3="5.32121"
                           yFract="0.73471762"
                           z3="5.49058"
                           zFract="0.75810311"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90133"
                           xFract="0.26252312"
                           y3="3.47762"
                           yFract="0.48016686"
                           z3="5.3031"
                           zFract="0.73221711"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96498"
                           xFract="0.27131149"
                           y3="5.50907"
                           yFract="0.76065609"
                           z3="3.70175"
                           zFract="0.51111325"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63755"
                           xFract="0.50224894"
                           y3="0.07365"
                           yFract="0.01016911"
                           z3="7.19916"
                           zFract="0.99401258"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55786"
                           xFract="0.49124587"
                           y3="1.98619"
                           yFract="0.27424003"
                           z3="1.93105"
                           zFract="0.26662666"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39467"
                           xFract="0.74486049"
                           y3="7.13927"
                           yFract="0.98574337"
                           z3="1.94502"
                           zFract="0.26855555"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.59631"
                           xFract="0.77270162"
                           y3="1.86132"
                           yFract="0.2569988"
                           z3="0.06564"
                           zFract="0.00906314"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61307"
                           xFract="0.4988689"
                           y3="7.22093"
                           yFract="0.99701844"
                           z3="3.59956"
                           zFract="0.49700353"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78718"
                           xFract="0.52290886"
                           y3="1.85948"
                           yFract="0.25674475"
                           z3="5.38441"
                           zFract="0.74344386"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41947"
                           xFract="0.74828471"
                           y3="7.1765"
                           yFract="0.99088384"
                           z3="5.2911"
                           zFract="0.73056023"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.34169"
                           xFract="0.73754536"
                           y3="1.82869"
                           yFract="0.25249347"
                           z3="3.56862"
                           zFract="0.49273154"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51449"
                           xFract="0.48525763"
                           y3="3.57406"
                           yFract="0.49348266"
                           z3="7.06982"
                           zFract="0.97615417"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63337"
                           xFract="0.50167179"
                           y3="5.36697"
                           yFract="0.74103586"
                           z3="1.66979"
                           zFract="0.2305536"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32995"
                           xFract="0.73592438"
                           y3="3.65293"
                           yFract="0.50437251"
                           z3="1.71925"
                           zFract="0.23738271"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3401"
                           xFract="0.73732583"
                           y3="5.51856"
                           yFract="0.76196641"
                           z3="0.03128"
                           zFract="0.00431894"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.73225"
                           xFract="0.51532449"
                           y3="3.76107"
                           yFract="0.51930377"
                           z3="3.64791"
                           zFract="0.50367938"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66652"
                           xFract="0.50624893"
                           y3="5.57873"
                           yFract="0.77027429"
                           z3="5.4374"
                           zFract="0.75076037"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33403"
                           xFract="0.73648772"
                           y3="3.69436"
                           yFract="0.51009289"
                           z3="5.45732"
                           zFract="0.75351079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4410"
                           xFract="0.75125743"
                           y3="5.38339"
                           yFract="0.74330303"
                           z3="3.55186"
                           zFract="0.49041743"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;s5;s2s4;s1s9;s6s10;s5s13;s8s9s12;s3s11s15;s7;s4s8s11;s5s10;;s3s16s19;s7s15s17;s5s14s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s6s13s14s22s24s25s29s30;s5s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.779">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23574"
                           xFract="0.99906331"
                           y3="7.23996"
                           yFract="0.99964598"
                           z3="7.14818"
                           zFract="0.9869736"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13108"
                           xFract="0.01809866"
                           y3="1.64205"
                           yFract="0.22672345"
                           z3="1.90493"
                           zFract="0.26302018"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76009"
                           xFract="0.24302163"
                           y3="7.15708"
                           yFract="0.98820246"
                           z3="1.77321"
                           zFract="0.24483315"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76792"
                           xFract="0.24410275"
                           y3="1.80524"
                           yFract="0.24925565"
                           z3="0.10286"
                           zFract="0.01420223"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22152"
                           xFract="0.99709991"
                           y3="7.13437"
                           yFract="0.98506681"
                           z3="3.82062"
                           zFract="0.52752604"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19416"
                           xFract="0.99332222"
                           y3="1.83214"
                           yFract="0.25296982"
                           z3="5.41795"
                           zFract="0.74807484"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78189"
                           xFract="0.24603163"
                           y3="0.13747"
                           yFract="0.01898095"
                           z3="5.45532"
                           zFract="0.75323465"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72139"
                           xFract="0.23767819"
                           y3="1.64292"
                           yFract="0.22684357"
                           z3="3.65705"
                           zFract="0.50494137"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0966"
                           xFract="0.01333789"
                           y3="3.66092"
                           yFract="0.50547572"
                           z3="7.22426"
                           zFract="0.99747823"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15739"
                           xFract="0.98824526"
                           y3="5.35844"
                           yFract="0.73985809"
                           z3="1.81543"
                           zFract="0.25066261"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79723"
                           xFract="0.24814968"
                           y3="3.73751"
                           yFract="0.51605076"
                           z3="1.93665"
                           zFract="0.26739987"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82569"
                           xFract="0.25207925"
                           y3="5.40216"
                           yFract="0.74589466"
                           z3="7.12032"
                           zFract="0.98312688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22072"
                           xFract="0.99698945"
                           y3="3.65431"
                           yFract="0.50456305"
                           z3="3.68219"
                           zFract="0.50841254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22098"
                           xFract="0.99702535"
                           y3="5.31567"
                           yFract="0.73395269"
                           z3="5.49683"
                           zFract="0.75896607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89613"
                           xFract="0.26180514"
                           y3="3.47647"
                           yFract="0.48000807"
                           z3="5.30778"
                           zFract="0.73286329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96913"
                           xFract="0.2718845"
                           y3="5.51142"
                           yFract="0.76098056"
                           z3="3.70372"
                           zFract="0.51138526"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63836"
                           xFract="0.50236078"
                           y3="0.07571"
                           yFract="0.01045354"
                           z3="7.19526"
                           zFract="0.9934741"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54989"
                           xFract="0.49014542"
                           y3="1.9837"
                           yFract="0.27389623"
                           z3="1.92739"
                           zFract="0.26612131"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39371"
                           xFract="0.74472794"
                           y3="7.13737"
                           yFract="0.98548103"
                           z3="1.94095"
                           zFract="0.26799359"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.59573"
                           xFract="0.77262153"
                           y3="1.85667"
                           yFract="0.25635676"
                           z3="0.05875"
                           zFract="0.00811181"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61032"
                           xFract="0.4984892"
                           y3="7.21812"
                           yFract="0.99663046"
                           z3="3.60362"
                           zFract="0.49756411"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78171"
                           xFract="0.5221536"
                           y3="1.85446"
                           yFract="0.25605162"
                           z3="5.38587"
                           zFract="0.74364545"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42549"
                           xFract="0.74911592"
                           y3="7.1783"
                           yFract="0.99113237"
                           z3="5.29065"
                           zFract="0.7304981"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.35506"
                           xFract="0.73939141"
                           y3="1.83626"
                           yFract="0.25353868"
                           z3="3.56484"
                           zFract="0.49220962"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51079"
                           xFract="0.48474675"
                           y3="3.56829"
                           yFract="0.49268598"
                           z3="7.06896"
                           zFract="0.97603543"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6258"
                           xFract="0.50062658"
                           y3="5.3625"
                           yFract="0.74041867"
                           z3="1.67077"
                           zFract="0.23068891"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34759"
                           xFract="0.73836"
                           y3="3.65417"
                           yFract="0.50454372"
                           z3="1.72852"
                           zFract="0.23866265"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.33992"
                           xFract="0.73730097"
                           y3="5.5195"
                           yFract="0.7620962"
                           z3="0.02341"
                           zFract="0.0032323"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74361"
                           xFract="0.51689301"
                           y3="3.75314"
                           yFract="0.51820885"
                           z3="3.64794"
                           zFract="0.50368352"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6744"
                           xFract="0.50733694"
                           y3="5.58352"
                           yFract="0.77093566"
                           z3="5.4366"
                           zFract="0.75064991"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32924"
                           xFract="0.73582635"
                           y3="3.69771"
                           yFract="0.51055544"
                           z3="5.45622"
                           zFract="0.75335891"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44614"
                           xFract="0.75196713"
                           y3="5.3779"
                           yFract="0.742545"
                           z3="3.55585"
                           zFract="0.49096834"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a10 a28" order="S"/>
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                     <bond atomRefs2="a10 a32" order="S"/>
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                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a11 a26" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
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                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;s5;s2s4;s9;s6s10;s1s5s13;s8s9s12;s3s11s15;s7;s4s8s11;s5s10;;s3s16s19;s7s15s17;s1s5s14s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s10s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s6s13s14s22s24s25s29s30;s5s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.780">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22607"
                           xFract="0.99772814"
                           y3="7.23829"
                           yFract="0.9994154"
                           z3="7.14534"
                           zFract="0.98658147"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12277"
                           xFract="0.01695127"
                           y3="1.63815"
                           yFract="0.22618496"
                           z3="1.90432"
                           zFract="0.26293596"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76559"
                           xFract="0.24378104"
                           y3="7.17166"
                           yFract="0.99021557"
                           z3="1.7801"
                           zFract="0.24578448"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76534"
                           xFract="0.24374652"
                           y3="1.80575"
                           yFract="0.24932606"
                           z3="0.10763"
                           zFract="0.01486084"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2140"
                           xFract="0.99606159"
                           y3="7.14325"
                           yFract="0.9862929"
                           z3="3.83153"
                           zFract="0.52903242"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18468"
                           xFract="0.99201328"
                           y3="1.82934"
                           yFract="0.25258322"
                           z3="5.42561"
                           zFract="0.74913248"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79052"
                           xFract="0.24722321"
                           y3="0.14186"
                           yFract="0.01958709"
                           z3="5.44859"
                           zFract="0.75230541"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71792"
                           xFract="0.23719908"
                           y3="1.63308"
                           yFract="0.22548493"
                           z3="3.64876"
                           zFract="0.50379674"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.09219"
                           xFract="0.01272899"
                           y3="3.65577"
                           yFract="0.50476464"
                           z3="7.22387"
                           zFract="0.99742438"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16119"
                           xFract="0.98876994"
                           y3="5.36027"
                           yFract="0.74011077"
                           z3="1.8179"
                           zFract="0.25100366"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7925"
                           xFract="0.24749659"
                           y3="3.74127"
                           yFract="0.51656991"
                           z3="1.93421"
                           zFract="0.26706297"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82927"
                           xFract="0.25257355"
                           y3="5.40311"
                           yFract="0.74602583"
                           z3="7.1092"
                           zFract="0.9815915"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2145"
                           xFract="0.99613063"
                           y3="3.66692"
                           yFract="0.50630416"
                           z3="3.68092"
                           zFract="0.50823718"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22909"
                           xFract="0.99814512"
                           y3="5.31053"
                           yFract="0.733243"
                           z3="5.50284"
                           zFract="0.75979589"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8901"
                           xFract="0.26097256"
                           y3="3.47591"
                           yFract="0.47993075"
                           z3="5.31271"
                           zFract="0.733544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97202"
                           xFract="0.27228353"
                           y3="5.51328"
                           yFract="0.76123738"
                           z3="3.70553"
                           zFract="0.51163517"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6392"
                           xFract="0.50247676"
                           y3="0.07833"
                           yFract="0.01081529"
                           z3="7.1919"
                           zFract="0.99301017"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54156"
                           xFract="0.48899527"
                           y3="1.98004"
                           yFract="0.27339088"
                           z3="1.92273"
                           zFract="0.26547789"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39307"
                           xFract="0.74463958"
                           y3="7.13666"
                           yFract="0.985383"
                           z3="1.9357"
                           zFract="0.2672687"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.59418"
                           xFract="0.77240752"
                           y3="1.85147"
                           yFract="0.25563878"
                           z3="0.05173"
                           zFract="0.00714254"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60751"
                           xFract="0.49810121"
                           y3="7.21587"
                           yFract="0.99631979"
                           z3="3.60742"
                           zFract="0.49808879"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7752"
                           xFract="0.52125474"
                           y3="1.84829"
                           yFract="0.25519971"
                           z3="5.38755"
                           zFract="0.74387741"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43173"
                           xFract="0.74997749"
                           y3="7.18091"
                           yFract="0.99149274"
                           z3="5.29149"
                           zFract="0.73061408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3700"
                           xFract="0.74145422"
                           y3="1.84406"
                           yFract="0.25461566"
                           z3="3.5608"
                           zFract="0.49165181"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50752"
                           xFract="0.48429525"
                           y3="3.56256"
                           yFract="0.49189481"
                           z3="7.06954"
                           zFract="0.97611551"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61724"
                           xFract="0.49944467"
                           y3="5.35851"
                           yFract="0.73986776"
                           z3="1.6724"
                           zFract="0.23091397"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36669"
                           xFract="0.7409972"
                           y3="3.65491"
                           yFract="0.50464589"
                           z3="1.73803"
                           zFract="0.23997573"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34066"
                           xFract="0.73740315"
                           y3="5.52007"
                           yFract="0.7621749"
                           z3="0.01479"
                           zFract="0.00204211"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75414"
                           xFract="0.51834692"
                           y3="3.74428"
                           yFract="0.51698551"
                           z3="3.64776"
                           zFract="0.50365867"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68189"
                           xFract="0.50837111"
                           y3="5.58756"
                           yFract="0.77149347"
                           z3="5.43598"
                           zFract="0.75056431"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32559"
                           xFract="0.73532238"
                           y3="3.7010"
                           yFract="0.5110097"
                           z3="5.45543"
                           zFract="0.75324983"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45152"
                           xFract="0.75270997"
                           y3="5.37248"
                           yFract="0.74179664"
                           z3="3.56059"
                           zFract="0.49162281"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;;s2s4;s9;s6s10;s1s5s13;s8s9s12;s3s11s15;s7;s4s8s11;s5s10;;s3s16s19;s7s15s17;s1s5s14s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s6s13s14s22s24s25s29s30;s5s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.781">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21596"
                           xFract="0.99633222"
                           y3="7.23615"
                           yFract="0.99911992"
                           z3="7.14307"
                           zFract="0.98626805"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11263"
                           xFract="0.01555121"
                           y3="1.63517"
                           yFract="0.2257735"
                           z3="1.90339"
                           zFract="0.26280755"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7719"
                           xFract="0.24465228"
                           y3="7.18602"
                           yFract="0.9921983"
                           z3="1.78714"
                           zFract="0.24675652"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76297"
                           xFract="0.24341928"
                           y3="1.80643"
                           yFract="0.24941995"
                           z3="0.11201"
                           zFract="0.0154656"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20679"
                           xFract="0.99506608"
                           y3="7.15231"
                           yFract="0.98754385"
                           z3="3.84104"
                           zFract="0.5303455"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17475"
                           xFract="0.99064221"
                           y3="1.8269"
                           yFract="0.25224632"
                           z3="5.43344"
                           zFract="0.7502136"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80002"
                           xFract="0.2485349"
                           y3="0.14547"
                           yFract="0.02008554"
                           z3="5.44243"
                           zFract="0.75145488"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71518"
                           xFract="0.23682075"
                           y3="1.62426"
                           yFract="0.22426712"
                           z3="3.63985"
                           zFract="0.50256651"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0872"
                           xFract="0.01204"
                           y3="3.64993"
                           yFract="0.50395829"
                           z3="7.22398"
                           zFract="0.99743957"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1659"
                           xFract="0.98942026"
                           y3="5.36287"
                           yFract="0.74046976"
                           z3="1.82014"
                           zFract="0.25131294"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78745"
                           xFract="0.24679932"
                           y3="3.74453"
                           yFract="0.51702003"
                           z3="1.93141"
                           zFract="0.26667637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8330"
                           xFract="0.25308856"
                           y3="5.4045"
                           yFract="0.74621776"
                           z3="7.09827"
                           zFract="0.98008236"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2083"
                           xFract="0.99527458"
                           y3="3.67929"
                           yFract="0.50801212"
                           z3="3.67916"
                           zFract="0.50799417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23758"
                           xFract="0.99931737"
                           y3="5.30586"
                           yFract="0.73259819"
                           z3="5.50852"
                           zFract="0.76058015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88326"
                           xFract="0.26002813"
                           y3="3.47589"
                           yFract="0.47992799"
                           z3="5.31778"
                           zFract="0.73424403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97356"
                           xFract="0.27249616"
                           y3="5.51457"
                           yFract="0.7614155"
                           z3="3.70718"
                           zFract="0.51186299"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64006"
                           xFract="0.5025955"
                           y3="0.08149"
                           yFract="0.0112516"
                           z3="7.18916"
                           zFract="0.99263185"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53302"
                           xFract="0.48781613"
                           y3="1.97527"
                           yFract="0.27273227"
                           z3="1.91713"
                           zFract="0.26470468"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39271"
                           xFract="0.74458987"
                           y3="7.13712"
                           yFract="0.98544651"
                           z3="1.92933"
                           zFract="0.26638918"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.59158"
                           xFract="0.77204853"
                           y3="1.84578"
                           yFract="0.25485314"
                           z3="0.04469"
                           zFract="0.0061705"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60478"
                           xFract="0.49772427"
                           y3="7.21425"
                           yFract="0.99609611"
                           z3="3.61089"
                           zFract="0.4985679"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76772"
                           xFract="0.52022196"
                           y3="1.84103"
                           yFract="0.25419729"
                           z3="5.38934"
                           zFract="0.74412456"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43804"
                           xFract="0.75084874"
                           y3="7.18436"
                           yFract="0.9919691"
                           z3="5.29367"
                           zFract="0.73091508"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38636"
                           xFract="0.7437131"
                           y3="1.85199"
                           yFract="0.25571058"
                           z3="3.55655"
                           zFract="0.49106499"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50473"
                           xFract="0.48391003"
                           y3="3.55691"
                           yFract="0.4911147"
                           z3="7.07161"
                           zFract="0.97640132"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60785"
                           xFract="0.49814816"
                           y3="5.35504"
                           yFract="0.73938864"
                           z3="1.67465"
                           zFract="0.23122464"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38709"
                           xFract="0.7438139"
                           y3="3.6551"
                           yFract="0.50467213"
                           z3="1.74764"
                           zFract="0.24130262"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34231"
                           xFract="0.73763097"
                           y3="5.52022"
                           yFract="0.76219561"
                           z3="0.00555"
                           zFract="0.00076631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.76364"
                           xFract="0.51965862"
                           y3="3.73455"
                           yFract="0.51564206"
                           z3="3.64736"
                           zFract="0.50360344"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68892"
                           xFract="0.50934177"
                           y3="5.59077"
                           yFract="0.77193669"
                           z3="5.43552"
                           zFract="0.75050079"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32313"
                           xFract="0.73498272"
                           y3="3.70416"
                           yFract="0.51144601"
                           z3="5.45502"
                           zFract="0.75319322"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45706"
                           xFract="0.75347489"
                           y3="5.36727"
                           yFract="0.74107728"
                           z3="3.56603"
                           zFract="0.49237393"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;;s4;s9;s6s10;s1s5s13;s8s9s12;s3s11s15;s7;s4s8s11;s5s10;;s3s16s19;s7s15s17;s1s5s14s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s10s19s26s27;s11s15s16s18s22s24s26s27;s12s16s21s23s25s29;s6s13s14s22s24s25s29s30;s5s10s13s14s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.782">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20558"
                           xFract="0.99489902"
                           y3="7.23353"
                           yFract="0.99875817"
                           z3="7.14139"
                           zFract="0.98603608"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10065"
                           xFract="0.01389709"
                           y3="1.63314"
                           yFract="0.22549321"
                           z3="1.9021"
                           zFract="0.26262944"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77899"
                           xFract="0.24563122"
                           y3="7.19997"
                           yFract="0.99412442"
                           z3="1.79422"
                           zFract="0.24773408"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76078"
                           xFract="0.2431169"
                           y3="1.80725"
                           yFract="0.24953317"
                           z3="0.11595"
                           zFract="0.01600961"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20002"
                           xFract="0.99413133"
                           y3="7.16144"
                           yFract="0.98880446"
                           z3="3.84897"
                           zFract="0.53144042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16453"
                           xFract="0.9892311"
                           y3="1.82488"
                           yFract="0.25196741"
                           z3="5.44134"
                           zFract="0.75130438"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81028"
                           xFract="0.24995154"
                           y3="0.14828"
                           yFract="0.02047353"
                           z3="5.43698"
                           zFract="0.75070238"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71317"
                           xFract="0.23654323"
                           y3="1.61665"
                           yFract="0.22321638"
                           z3="3.63042"
                           zFract="0.50126448"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.08165"
                           xFract="0.01127369"
                           y3="3.64346"
                           yFract="0.50306495"
                           z3="7.22461"
                           zFract="0.99752655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17154"
                           xFract="0.990199"
                           y3="5.36635"
                           yFract="0.74095025"
                           z3="1.8221"
                           zFract="0.25158356"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7821"
                           xFract="0.24606063"
                           y3="3.74722"
                           yFract="0.51739145"
                           z3="1.92826"
                           zFract="0.26624144"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83689"
                           xFract="0.25362567"
                           y3="5.40634"
                           yFract="0.74647181"
                           z3="7.08766"
                           zFract="0.9786174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20227"
                           xFract="0.99444199"
                           y3="3.69127"
                           yFract="0.50966624"
                           z3="3.67694"
                           zFract="0.50768765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00383"
                           xFract="0.00052882"
                           y3="5.30173"
                           yFract="0.73202795"
                           z3="5.5138"
                           zFract="0.76130918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87564"
                           xFract="0.25897601"
                           y3="3.47638"
                           yFract="0.47999565"
                           z3="5.32288"
                           zFract="0.7349482"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9737"
                           xFract="0.27251549"
                           y3="5.51523"
                           yFract="0.76150662"
                           z3="3.70866"
                           zFract="0.51206734"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64094"
                           xFract="0.50271701"
                           y3="0.08515"
                           yFract="0.01175695"
                           z3="7.1871"
                           zFract="0.99234742"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52445"
                           xFract="0.48663284"
                           y3="1.96943"
                           yFract="0.27192592"
                           z3="1.91065"
                           zFract="0.26380996"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39258"
                           xFract="0.74457192"
                           y3="7.1387"
                           yFract="0.98566467"
                           z3="1.9219"
                           zFract="0.26536329"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.58782"
                           xFract="0.77152937"
                           y3="1.83968"
                           yFract="0.25401089"
                           z3="0.03772"
                           zFract="0.00520813"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60229"
                           xFract="0.49738047"
                           y3="7.21335"
                           yFract="0.99597185"
                           z3="3.61395"
                           zFract="0.49899041"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75937"
                           xFract="0.51906904"
                           y3="1.83276"
                           yFract="0.25305543"
                           z3="5.39114"
                           zFract="0.74437309"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44424"
                           xFract="0.75170479"
                           y3="7.18864"
                           yFract="0.99256005"
                           z3="5.29724"
                           zFract="0.731408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40396"
                           xFract="0.7461432"
                           y3="1.85993"
                           yFract="0.25680688"
                           z3="3.55214"
                           zFract="0.49045609"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5025"
                           xFract="0.48360213"
                           y3="3.55138"
                           yFract="0.49035115"
                           z3="7.0752"
                           zFract="0.976897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59779"
                           xFract="0.49675914"
                           y3="5.35207"
                           yFract="0.73897857"
                           z3="1.67746"
                           zFract="0.23161263"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4086"
                           xFract="0.74678386"
                           y3="3.65471"
                           yFract="0.50461828"
                           z3="1.75721"
                           zFract="0.24262398"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34483"
                           xFract="0.73797891"
                           y3="5.5199"
                           yFract="0.76215143"
                           z3="7.23841"
                           zFract="0.99943197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.77194"
                           xFract="0.52080463"
                           y3="3.72397"
                           yFract="0.51418124"
                           z3="3.64672"
                           zFract="0.50351507"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69543"
                           xFract="0.51024063"
                           y3="5.59308"
                           yFract="0.77225564"
                           z3="5.43518"
                           zFract="0.75045385"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32188"
                           xFract="0.73481013"
                           y3="3.70709"
                           yFract="0.51185056"
                           z3="5.45504"
                           zFract="0.75319599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46268"
                           xFract="0.75425087"
                           y3="5.36249"
                           yFract="0.74041729"
                           z3="3.57212"
                           zFract="0.4932148"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;;s4;s9;s6s10;s9s12;s8s9s12s14;s3s11s14s15;s7;s4s8s11;s5s10;;s3s16s19;s7s15s17;s1s5s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s1s23;s11s15s16s18s22s24s26s27;s12s16s21s23s25s28s29;s6s13s22s24s25s28s29s30;s5s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.783">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19511"
                           xFract="0.99345339"
                           y3="7.23042"
                           yFract="0.99832876"
                           z3="7.14037"
                           zFract="0.98589525"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0869"
                           xFract="0.01199858"
                           y3="1.63209"
                           yFract="0.22534823"
                           z3="1.90042"
                           zFract="0.26239747"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78679"
                           xFract="0.24670819"
                           y3="7.21334"
                           yFract="0.99597047"
                           z3="1.80123"
                           zFract="0.24870197"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75873"
                           xFract="0.24283385"
                           y3="1.80818"
                           yFract="0.24966158"
                           z3="0.11937"
                           zFract="0.01648182"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19381"
                           xFract="0.99327389"
                           y3="7.17053"
                           yFract="0.99005954"
                           z3="3.85518"
                           zFract="0.53229786"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15421"
                           xFract="0.98780618"
                           y3="1.82338"
                           yFract="0.2517603"
                           z3="5.44917"
                           zFract="0.75238549"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82114"
                           xFract="0.25145101"
                           y3="0.15025"
                           yFract="0.02074553"
                           z3="5.43234"
                           zFract="0.75006172"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71187"
                           xFract="0.23636373"
                           y3="1.61047"
                           yFract="0.22236309"
                           z3="3.62058"
                           zFract="0.49990583"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.07559"
                           xFract="0.01043697"
                           y3="3.6364"
                           yFract="0.50209016"
                           z3="7.2258"
                           zFract="0.99769086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1781"
                           xFract="0.99110476"
                           y3="5.37078"
                           yFract="0.74156192"
                           z3="1.82371"
                           zFract="0.25180586"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77647"
                           xFract="0.24528327"
                           y3="3.74929"
                           yFract="0.51767726"
                           z3="1.9248"
                           zFract="0.2657637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84092"
                           xFract="0.25418211"
                           y3="5.40864"
                           yFract="0.74678938"
                           z3="7.07751"
                           zFract="0.97721595"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19657"
                           xFract="0.99365497"
                           y3="3.70268"
                           yFract="0.51124166"
                           z3="3.67432"
                           zFract="0.5073259"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01282"
                           xFract="0.0017701"
                           y3="5.29823"
                           yFract="0.73154469"
                           z3="5.51859"
                           zFract="0.76197055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86731"
                           xFract="0.25782586"
                           y3="3.47731"
                           yFract="0.48012406"
                           z3="5.32794"
                           zFract="0.73564685"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97241"
                           xFract="0.27233738"
                           y3="5.51518"
                           yFract="0.76149972"
                           z3="3.70996"
                           zFract="0.51224684"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64182"
                           xFract="0.50283851"
                           y3="0.08926"
                           yFract="0.01232443"
                           z3="7.18579"
                           zFract="0.99216654"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51601"
                           xFract="0.4854675"
                           y3="1.96262"
                           yFract="0.27098564"
                           z3="1.90335"
                           zFract="0.26280203"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39264"
                           xFract="0.7445802"
                           y3="7.14134"
                           yFract="0.98602918"
                           z3="1.91351"
                           zFract="0.26420485"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.58282"
                           xFract="0.77083901"
                           y3="1.83325"
                           yFract="0.25312308"
                           z3="0.03095"
                           zFract="0.00427337"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60019"
                           xFract="0.49709052"
                           y3="7.21318"
                           yFract="0.99594837"
                           z3="3.61654"
                           zFract="0.49934802"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75024"
                           xFract="0.51780843"
                           y3="1.82361"
                           yFract="0.25179205"
                           z3="5.39289"
                           zFract="0.74461472"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45017"
                           xFract="0.75252357"
                           y3="7.19373"
                           yFract="0.99326285"
                           z3="5.30222"
                           zFract="0.73209561"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42258"
                           xFract="0.74871412"
                           y3="1.86777"
                           yFract="0.25788938"
                           z3="3.54764"
                           zFract="0.48983476"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50088"
                           xFract="0.48337845"
                           y3="3.54604"
                           yFract="0.48961384"
                           z3="7.08029"
                           zFract="0.9775998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58726"
                           xFract="0.49530523"
                           y3="5.34963"
                           yFract="0.73864167"
                           z3="1.68079"
                           zFract="0.23207241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4310"
                           xFract="0.7498767"
                           y3="3.65373"
                           yFract="0.50448297"
                           z3="1.7666"
                           zFract="0.24392049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.34817"
                           xFract="0.73844008"
                           y3="5.51905"
                           yFract="0.76203406"
                           z3="7.2285"
                           zFract="0.99806366"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.77888"
                           xFract="0.52176286"
                           y3="3.71262"
                           yFract="0.51261411"
                           z3="3.6458"
                           zFract="0.50338805"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70133"
                           xFract="0.51105526"
                           y3="5.59443"
                           yFract="0.77244204"
                           z3="5.43494"
                           zFract="0.75042071"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32186"
                           xFract="0.73480737"
                           y3="3.70971"
                           yFract="0.51221232"
                           z3="5.45556"
                           zFract="0.75326778"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46827"
                           xFract="0.7550227"
                           y3="5.3583"
                           yFract="0.73983876"
                           z3="3.57878"
                           zFract="0.49413437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;;s4;s9;s6s10;s9s12;s8s9s12s14;s3s11s14s15;s7;s4s8s11;s5s10;;s3s16s19;s7s15s17;s1s5s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s1s23;s11s15s16s18s22s24s26s27;s12s16s21s23s25s28s29;s6s13s22s24s25s28s29s30;s5s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.784">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18474"
                           xFract="0.99202157"
                           y3="7.22682"
                           yFract="0.9978317"
                           z3="7.14004"
                           zFract="0.98584968"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07151"
                           xFract="0.00987363"
                           y3="1.63204"
                           yFract="0.22534133"
                           z3="1.8983"
                           zFract="0.26210476"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79522"
                           xFract="0.24787215"
                           y3="7.22594"
                           yFract="0.99771019"
                           z3="1.80804"
                           zFract="0.24964225"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75678"
                           xFract="0.24256461"
                           y3="1.80918"
                           yFract="0.24979966"
                           z3="0.1222"
                           zFract="0.01687257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1883"
                           xFract="0.99251311"
                           y3="7.17944"
                           yFract="0.99128978"
                           z3="3.85956"
                           zFract="0.53290262"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14399"
                           xFract="0.98639507"
                           y3="1.82243"
                           yFract="0.25162913"
                           z3="5.45682"
                           zFract="0.75344176"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83244"
                           xFract="0.25301124"
                           y3="0.15139"
                           yFract="0.02090293"
                           z3="5.4286"
                           zFract="0.74954532"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71124"
                           xFract="0.23627675"
                           y3="1.60592"
                           yFract="0.22173485"
                           z3="3.61049"
                           zFract="0.49851267"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06907"
                           xFract="0.00953673"
                           y3="3.62885"
                           yFract="0.5010477"
                           z3="7.22758"
                           zFract="0.99793663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18557"
                           xFract="0.99213617"
                           y3="5.37626"
                           yFract="0.74231856"
                           z3="1.82492"
                           zFract="0.25197293"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7706"
                           xFract="0.24447278"
                           y3="3.75066"
                           yFract="0.51786642"
                           z3="1.92105"
                           zFract="0.26524593"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8451"
                           xFract="0.25475925"
                           y3="5.41141"
                           yFract="0.74717184"
                           z3="7.06796"
                           zFract="0.97589735"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19139"
                           xFract="0.99293975"
                           y3="3.71335"
                           yFract="0.5127149"
                           z3="3.67137"
                           zFract="0.50691858"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02194"
                           xFract="0.00302933"
                           y3="5.29542"
                           yFract="0.73115671"
                           z3="5.52279"
                           zFract="0.76255046"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85835"
                           xFract="0.25658873"
                           y3="3.47863"
                           yFract="0.48030631"
                           z3="5.33288"
                           zFract="0.73632894"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96968"
                           xFract="0.27196044"
                           y3="5.51438"
                           yFract="0.76138926"
                           z3="3.71108"
                           zFract="0.51240148"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64271"
                           xFract="0.5029614"
                           y3="0.09374"
                           yFract="0.012943"
                           z3="7.1853"
                           zFract="0.99209889"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50789"
                           xFract="0.48434634"
                           y3="1.95492"
                           yFract="0.26992247"
                           z3="1.89533"
                           zFract="0.26169468"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39285"
                           xFract="0.7446092"
                           y3="7.14495"
                           yFract="0.98652762"
                           z3="1.90425"
                           zFract="0.26292629"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5765"
                           xFract="0.76996638"
                           y3="1.82657"
                           yFract="0.25220075"
                           z3="0.0245"
                           zFract="0.0033828"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59864"
                           xFract="0.4968765"
                           y3="7.21379"
                           yFract="0.9960326"
                           z3="3.61861"
                           zFract="0.49963383"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74048"
                           xFract="0.51646084"
                           y3="1.81375"
                           yFract="0.25043065"
                           z3="5.39447"
                           zFract="0.74483288"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45565"
                           xFract="0.75328021"
                           y3="7.19958"
                           yFract="0.99407058"
                           z3="5.30859"
                           zFract="0.73297513"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44196"
                           xFract="0.75138999"
                           y3="1.87538"
                           yFract="0.25894012"
                           z3="3.54314"
                           zFract="0.48921343"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49992"
                           xFract="0.4832459"
                           y3="3.54094"
                           yFract="0.48890967"
                           z3="7.08685"
                           zFract="0.97850556"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57646"
                           xFract="0.49381403"
                           y3="5.34772"
                           yFract="0.73837795"
                           z3="1.68459"
                           zFract="0.23259709"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45403"
                           xFract="0.75305653"
                           y3="3.65217"
                           yFract="0.50426757"
                           z3="1.77567"
                           zFract="0.24517282"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35225"
                           xFract="0.73900342"
                           y3="5.51764"
                           yFract="0.76183938"
                           z3="7.21855"
                           zFract="0.99668983"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.78433"
                           xFract="0.52251536"
                           y3="3.70057"
                           yFract="0.51095033"
                           z3="3.64459"
                           zFract="0.50322098"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70657"
                           xFract="0.51177877"
                           y3="5.59477"
                           yFract="0.77248898"
                           z3="5.43476"
                           zFract="0.75039586"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32304"
                           xFract="0.73497029"
                           y3="3.71189"
                           yFract="0.51251332"
                           z3="5.45662"
                           zFract="0.75341414"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47373"
                           xFract="0.75577658"
                           y3="5.35491"
                           yFract="0.73937069"
                           z3="3.58594"
                           zFract="0.49512297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;;s4;s9;s6s10;s9s12;s8s9s12s14;s3s11s14s15;s7;s4s8s11;s5s10;;s3s16s19;s7s15s17;s1s5s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s1s23;s11s15s16s18s22s24s26s27;s12s16s21s23s25s28s29;s6s13s22s24s25s28s29s30;s5s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.785">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17466"
                           xFract="0.99062979"
                           y3="7.22276"
                           yFract="0.99727112"
                           z3="7.14043"
                           zFract="0.98590353"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05465"
                           xFract="0.00754571"
                           y3="1.63298"
                           yFract="0.22547112"
                           z3="1.89569"
                           zFract="0.26174439"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80416"
                           xFract="0.24910653"
                           y3="7.23761"
                           yFract="0.99932151"
                           z3="1.81451"
                           zFract="0.25053559"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75488"
                           xFract="0.24230227"
                           y3="1.81021"
                           yFract="0.24994187"
                           z3="0.12439"
                           zFract="0.01717495"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18358"
                           xFract="0.9918614"
                           y3="7.18808"
                           yFract="0.99248273"
                           z3="3.86201"
                           zFract="0.5332409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13408"
                           xFract="0.98502677"
                           y3="1.8221"
                           yFract="0.25158356"
                           z3="5.46416"
                           zFract="0.75445521"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84397"
                           xFract="0.25460323"
                           y3="0.15168"
                           yFract="0.02094298"
                           z3="5.42583"
                           zFract="0.74916286"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71123"
                           xFract="0.23627536"
                           y3="1.60315"
                           yFract="0.22135239"
                           z3="3.60032"
                           zFract="0.49710847"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.06213"
                           xFract="0.0085785"
                           y3="3.62091"
                           yFract="0.4999514"
                           z3="7.22994"
                           zFract="0.99826248"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19389"
                           xFract="0.99328494"
                           y3="5.38286"
                           yFract="0.74322985"
                           z3="1.8257"
                           zFract="0.25208063"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76454"
                           xFract="0.24363606"
                           y3="3.75126"
                           yFract="0.51794927"
                           z3="1.91705"
                           zFract="0.26469363"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84941"
                           xFract="0.25535435"
                           y3="5.41461"
                           yFract="0.74761368"
                           z3="7.05916"
                           zFract="0.97468231"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18688"
                           xFract="0.99231704"
                           y3="3.72313"
                           yFract="0.51406526"
                           z3="3.66816"
                           zFract="0.50647537"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03107"
                           xFract="0.00428994"
                           y3="5.29336"
                           yFract="0.73087228"
                           z3="5.52633"
                           zFract="0.76303924"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84886"
                           xFract="0.25527841"
                           y3="3.48026"
                           yFract="0.48053137"
                           z3="5.33761"
                           zFract="0.73698202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96554"
                           xFract="0.27138881"
                           y3="5.51282"
                           yFract="0.76117387"
                           z3="3.71201"
                           zFract="0.51252989"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6436"
                           xFract="0.50308428"
                           y3="0.09848"
                           yFract="0.01359747"
                           z3="7.18567"
                           zFract="0.99214997"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50029"
                           xFract="0.48329698"
                           y3="1.94644"
                           yFract="0.26875161"
                           z3="1.8867"
                           zFract="0.26050311"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39315"
                           xFract="0.74465062"
                           y3="7.14942"
                           yFract="0.98714481"
                           z3="1.89425"
                           zFract="0.26154556"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.56882"
                           xFract="0.76890598"
                           y3="1.81976"
                           yFract="0.25126047"
                           z3="0.01846"
                           zFract="0.00254884"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59776"
                           xFract="0.496755"
                           y3="7.21516"
                           yFract="0.99622176"
                           z3="3.62008"
                           zFract="0.4998368"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7302"
                           xFract="0.51504144"
                           y3="1.80338"
                           yFract="0.24899883"
                           z3="5.39583"
                           zFract="0.74502066"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46052"
                           xFract="0.75395263"
                           y3="7.20612"
                           yFract="0.99497358"
                           z3="5.3163"
                           zFract="0.73403968"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46181"
                           xFract="0.75413074"
                           y3="1.88265"
                           yFract="0.25994391"
                           z3="3.53876"
                           zFract="0.48860867"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.49966"
                           xFract="0.48321"
                           y3="3.53613"
                           yFract="0.48824553"
                           z3="7.0948"
                           zFract="0.97960324"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56561"
                           xFract="0.49231594"
                           y3="5.34636"
                           yFract="0.73819017"
                           z3="1.68879"
                           zFract="0.233177"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47739"
                           xFract="0.75628193"
                           y3="3.65005"
                           yFract="0.50397486"
                           z3="1.78427"
                           zFract="0.24636025"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3570"
                           xFract="0.73965927"
                           y3="5.51563"
                           yFract="0.76156185"
                           z3="7.20877"
                           zFract="0.99533947"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.78819"
                           xFract="0.52304832"
                           y3="3.68792"
                           yFract="0.5092037"
                           z3="3.64309"
                           zFract="0.50301387"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.7111"
                           xFract="0.51240424"
                           y3="5.59409"
                           yFract="0.77239509"
                           z3="5.4346"
                           zFract="0.75037376"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32539"
                           xFract="0.73529477"
                           y3="3.71356"
                           yFract="0.5127439"
                           z3="5.45825"
                           zFract="0.7536392"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47891"
                           xFract="0.7564918"
                           y3="5.35249"
                           yFract="0.73903656"
                           z3="3.5935"
                           zFract="0.49616681"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
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                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
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                     <bond atomRefs2="a11 a26" order="S"/>
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                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;;;s2s7;;;s4;s9;s6s10;s9s12;s8s9s12s14;s3s11s14s15;s7;s4s8s11;s5s10;;s3s16s19;s7s15s17;s1s5s21;s6s13s18s22;s12s15s22;s3s11s16s19s21;s10s13s18s20s24s26;s1s23;s11s15s16s18s22s24s26s27;s12s16s21s23s25s28s29;s6s13s22s24s25s28s29s30;s5s10s13s19s21s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.786">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16509"
                           xFract="0.98930842"
                           y3="7.21829"
                           yFract="0.99665393"
                           z3="7.14158"
                           zFract="0.98606232"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03659"
                           xFract="0.00505211"
                           y3="1.63485"
                           yFract="0.22572932"
                           z3="1.89257"
                           zFract="0.2613136"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81348"
                           xFract="0.25039337"
                           y3="0.00567"
                           yFract="0.00078288"
                           z3="1.82051"
                           zFract="0.25136403"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75296"
                           xFract="0.24203717"
                           y3="1.81124"
                           yFract="0.25008409"
                           z3="0.12588"
                           zFract="0.01738068"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17974"
                           xFract="0.9913312"
                           y3="7.19633"
                           yFract="0.99362184"
                           z3="3.86251"
                           zFract="0.53330993"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1247"
                           xFract="0.98373164"
                           y3="1.82241"
                           yFract="0.25162637"
                           z3="5.47108"
                           zFract="0.75541068"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8555"
                           xFract="0.25619522"
                           y3="0.15115"
                           yFract="0.0208698"
                           z3="5.42403"
                           zFract="0.74891433"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71178"
                           xFract="0.23635131"
                           y3="1.60231"
                           yFract="0.22123641"
                           z3="3.59024"
                           zFract="0.49571669"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.05487"
                           xFract="0.00757609"
                           y3="3.61269"
                           yFract="0.49881643"
                           z3="7.23288"
                           zFract="0.99866842"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20299"
                           xFract="0.99454141"
                           y3="5.3906"
                           yFract="0.74429853"
                           z3="1.82601"
                           zFract="0.25212343"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75833"
                           xFract="0.24277862"
                           y3="3.75105"
                           yFract="0.51792027"
                           z3="1.91284"
                           zFract="0.26411235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85383"
                           xFract="0.25596463"
                           y3="5.41821"
                           yFract="0.74811074"
                           z3="7.05125"
                           zFract="0.97359015"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18325"
                           xFract="0.99181584"
                           y3="3.73186"
                           yFract="0.51527064"
                           z3="3.66476"
                           zFract="0.50600592"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04011"
                           xFract="0.00553812"
                           y3="5.29211"
                           yFract="0.73069968"
                           z3="5.52913"
                           zFract="0.76342584"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83897"
                           xFract="0.25391286"
                           y3="3.48214"
                           yFract="0.48079095"
                           z3="5.34209"
                           zFract="0.73760059"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96003"
                           xFract="0.27062803"
                           y3="5.5105"
                           yFract="0.76085354"
                           z3="3.71276"
                           zFract="0.51263344"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64448"
                           xFract="0.50320579"
                           y3="0.10337"
                           yFract="0.01427265"
                           z3="7.18693"
                           zFract="0.99232395"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49339"
                           xFract="0.48234428"
                           y3="1.9373"
                           yFract="0.26748962"
                           z3="1.87757"
                           zFract="0.2592425"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39349"
                           xFract="0.74469757"
                           y3="7.15464"
                           yFract="0.98786556"
                           z3="1.88364"
                           zFract="0.2600806"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55975"
                           xFract="0.76765365"
                           y3="1.81291"
                           yFract="0.25031467"
                           z3="0.01296"
                           zFract="0.00178943"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59767"
                           xFract="0.49674257"
                           y3="7.21725"
                           yFract="0.99651033"
                           z3="3.62094"
                           zFract="0.49995554"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71955"
                           xFract="0.51357096"
                           y3="1.79272"
                           yFract="0.24752697"
                           z3="5.3969"
                           zFract="0.7451684"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46464"
                           xFract="0.75452149"
                           y3="7.21327"
                           yFract="0.9959608"
                           z3="5.32528"
                           zFract="0.73527958"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48182"
                           xFract="0.75689359"
                           y3="1.88944"
                           yFract="0.26088143"
                           z3="3.5346"
                           zFract="0.48803428"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50012"
                           xFract="0.48327351"
                           y3="3.53166"
                           yFract="0.48762835"
                           z3="7.10404"
                           zFract="0.98087904"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55491"
                           xFract="0.49083855"
                           y3="5.34555"
                           yFract="0.73807833"
                           z3="1.69334"
                           zFract="0.23380523"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50079"
                           xFract="0.75951284"
                           y3="3.64742"
                           yFract="0.50361172"
                           z3="1.79225"
                           zFract="0.24746207"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36231"
                           xFract="0.74039244"
                           y3="5.51299"
                           yFract="0.76119734"
                           z3="7.19938"
                           zFract="0.99404296"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.7904"
                           xFract="0.52335346"
                           y3="3.6748"
                           yFract="0.50739217"
                           z3="3.64129"
                           zFract="0.50276533"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71486"
                           xFract="0.5129234"
                           y3="5.59236"
                           yFract="0.77215623"
                           z3="5.43441"
                           zFract="0.75034753"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.32881"
                           xFract="0.73576698"
                           y3="3.71461"
                           yFract="0.51288888"
                           z3="5.46045"
                           zFract="0.75394296"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48368"
                           xFract="0.75715041"
                           y3="5.35118"
                           yFract="0.73885568"
                           z3="3.60133"
                           zFract="0.49724792"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3s7;;;s4;s9;s6s10;s9s12;s8s9s12s14;s11s14s15;s7;s3s4s8s11;s5s10;;s16s19;s7s15s17;s1s5s21;s6s13s18s22;s12s15s22;s11s16s19s21;s10s13s18s20s24s26;s1s23;s11s15s16s18s22s24s26s27;s12s16s21s23s25s28s29;s6s13s22s24s25s28s29s30;s5s10s13s19s21s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.787">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15622"
                           xFract="0.98808371"
                           y3="7.21347"
                           yFract="0.99598842"
                           z3="7.14348"
                           zFract="0.98632466"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01763"
                           xFract="0.00243423"
                           y3="1.6376"
                           yFract="0.22610902"
                           z3="1.88888"
                           zFract="0.26080411"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8230"
                           xFract="0.25170783"
                           y3="0.01503"
                           yFract="0.00207524"
                           z3="1.82591"
                           zFract="0.25210962"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75099"
                           xFract="0.24176516"
                           y3="1.81223"
                           yFract="0.25022078"
                           z3="0.12664"
                           zFract="0.01748562"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17686"
                           xFract="0.99093355"
                           y3="7.20409"
                           yFract="0.99469329"
                           z3="3.86103"
                           zFract="0.53310559"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.11604"
                           xFract="0.98253592"
                           y3="1.82336"
                           yFract="0.25175754"
                           z3="5.47747"
                           zFract="0.75629297"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86681"
                           xFract="0.25775683"
                           y3="0.14982"
                           yFract="0.02068616"
                           z3="5.42321"
                           zFract="0.74880111"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71283"
                           xFract="0.23649628"
                           y3="1.60348"
                           yFract="0.22139795"
                           z3="3.58045"
                           zFract="0.49436495"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04736"
                           xFract="0.00653916"
                           y3="3.60431"
                           yFract="0.49765938"
                           z3="7.23636"
                           zFract="0.99914892"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2128"
                           xFract="0.99589591"
                           y3="5.39951"
                           yFract="0.74552877"
                           z3="1.82583"
                           zFract="0.25209858"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75205"
                           xFract="0.24191152"
                           y3="3.74998"
                           yFract="0.51777253"
                           z3="1.90844"
                           zFract="0.26350482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85835"
                           xFract="0.25658873"
                           y3="5.42219"
                           yFract="0.74866027"
                           z3="7.04436"
                           zFract="0.97263882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18063"
                           xFract="0.99145408"
                           y3="3.73942"
                           yFract="0.51631448"
                           z3="3.66128"
                           zFract="0.50552542"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04894"
                           xFract="0.00675731"
                           y3="5.2917"
                           yFract="0.73064307"
                           z3="5.53115"
                           zFract="0.76370475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82882"
                           xFract="0.25251142"
                           y3="3.4842"
                           yFract="0.48107538"
                           z3="5.34629"
                           zFract="0.7381805"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95324"
                           xFract="0.26969051"
                           y3="5.50745"
                           yFract="0.76043241"
                           z3="3.71334"
                           zFract="0.51271352"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64533"
                           xFract="0.50332315"
                           y3="0.10828"
                           yFract="0.01495059"
                           z3="7.18911"
                           zFract="0.99262495"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48737"
                           xFract="0.48151307"
                           y3="1.92763"
                           yFract="0.26615445"
                           z3="1.86808"
                           zFract="0.25793218"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39381"
                           xFract="0.74474175"
                           y3="7.16048"
                           yFract="0.9886719"
                           z3="1.87255"
                           zFract="0.25854937"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5493"
                           xFract="0.76621079"
                           y3="1.80613"
                           yFract="0.24937853"
                           z3="0.00807"
                           zFract="0.00111425"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59846"
                           xFract="0.49685165"
                           y3="7.22001"
                           yFract="0.99689142"
                           z3="3.62115"
                           zFract="0.49998454"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70869"
                           xFract="0.51207148"
                           y3="1.78203"
                           yFract="0.24605096"
                           z3="5.39762"
                           zFract="0.74526781"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46789"
                           xFract="0.75497023"
                           y3="7.22092"
                           yFract="0.99701706"
                           z3="5.33537"
                           zFract="0.73667274"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50167"
                           xFract="0.75963435"
                           y3="1.89565"
                           yFract="0.26173886"
                           z3="3.53081"
                           zFract="0.48751098"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50131"
                           xFract="0.48343782"
                           y3="3.5276"
                           yFract="0.48706777"
                           z3="7.11441"
                           zFract="0.98231086"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54458"
                           xFract="0.48941225"
                           y3="5.34527"
                           yFract="0.73803967"
                           z3="1.69819"
                           zFract="0.23447489"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52391"
                           xFract="0.7627051"
                           y3="3.64434"
                           yFract="0.50318646"
                           z3="1.7995"
                           zFract="0.2484631"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36809"
                           xFract="0.7411905"
                           y3="5.50972"
                           yFract="0.76074584"
                           z3="7.19057"
                           zFract="0.99282653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.79095"
                           xFract="0.5234294"
                           y3="3.66132"
                           yFract="0.50553094"
                           z3="3.6392"
                           zFract="0.50247676"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71783"
                           xFract="0.51333347"
                           y3="5.58961"
                           yFract="0.77177652"
                           z3="5.43415"
                           zFract="0.75031163"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33323"
                           xFract="0.73637726"
                           y3="3.71496"
                           yFract="0.5129372"
                           z3="5.46319"
                           zFract="0.75432128"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48791"
                           xFract="0.75773446"
                           y3="5.35111"
                           yFract="0.73884602"
                           z3="3.60933"
                           zFract="0.49835251"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;;s2s3s7;;;s4;s9;s6s10;s9s12;s8s9s12s14;s11s14s15;s7;s3s4s8s11;s5s10;;s16s19;s7s15s17;s1s5s21;s6s13s18s22;s12s15s22;s11s16s19s21;s10s13s18s20s24s26;s1s23;s11s15s16s18s22s24s26s27;s12s16s21s23s25s28s29;s6s13s22s24s25s28s29s30;s5s10s13s19s21s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.788">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.14823"
                           xFract="0.98698051"
                           y3="7.20837"
                           yFract="0.99528424"
                           z3="7.14615"
                           zFract="0.98669331"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.24065"
                           xFract="0.99974125"
                           y3="1.64114"
                           yFract="0.2265978"
                           z3="1.88459"
                           zFract="0.26021177"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83257"
                           xFract="0.25302919"
                           y3="0.02303"
                           yFract="0.00317983"
                           z3="1.83061"
                           zFract="0.25275857"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74889"
                           xFract="0.24147521"
                           y3="1.81314"
                           yFract="0.25034643"
                           z3="0.12662"
                           zFract="0.01748286"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17497"
                           xFract="0.99067259"
                           y3="7.21128"
                           yFract="0.99568603"
                           z3="3.85764"
                           zFract="0.53263752"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.10829"
                           xFract="0.98146585"
                           y3="1.82493"
                           yFract="0.25197431"
                           z3="5.48324"
                           zFract="0.75708966"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87765"
                           xFract="0.25925354"
                           y3="0.14771"
                           yFract="0.02039482"
                           z3="5.42331"
                           zFract="0.74881492"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7143"
                           xFract="0.23669925"
                           y3="1.60673"
                           yFract="0.22184669"
                           z3="3.57113"
                           zFract="0.4930781"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03968"
                           xFract="0.00547875"
                           y3="3.59592"
                           yFract="0.49650094"
                           z3="7.24032"
                           zFract="0.99969569"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22319"
                           xFract="0.99733049"
                           y3="5.40956"
                           yFract="0.74691641"
                           z3="1.82517"
                           zFract="0.25200745"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74574"
                           xFract="0.24104028"
                           y3="3.74803"
                           yFract="0.51750329"
                           z3="1.90391"
                           zFract="0.26287935"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86296"
                           xFract="0.25722524"
                           y3="5.42647"
                           yFract="0.74925123"
                           z3="7.03861"
                           zFract="0.9718449"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17919"
                           xFract="0.99125526"
                           y3="3.74574"
                           yFract="0.5171871"
                           z3="3.6578"
                           zFract="0.50504493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05743"
                           xFract="0.00792956"
                           y3="5.29214"
                           yFract="0.73070383"
                           z3="5.53234"
                           zFract="0.76386906"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81856"
                           xFract="0.25109478"
                           y3="3.48638"
                           yFract="0.48137638"
                           z3="5.35017"
                           zFract="0.73871623"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94528"
                           xFract="0.26859145"
                           y3="5.5037"
                           yFract="0.75991464"
                           z3="3.71374"
                           zFract="0.51276875"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64616"
                           xFract="0.50343775"
                           y3="0.11308"
                           yFract="0.01561334"
                           z3="7.1922"
                           zFract="0.99305159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4824"
                           xFract="0.48082685"
                           y3="1.91758"
                           yFract="0.26476681"
                           z3="1.85836"
                           zFract="0.25659011"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39405"
                           xFract="0.74477489"
                           y3="7.16678"
                           yFract="0.98954177"
                           z3="1.86115"
                           zFract="0.25697533"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53751"
                           xFract="0.7645829"
                           y3="1.79954"
                           yFract="0.24846863"
                           z3="0.00389"
                           zFract="0.00053711"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60018"
                           xFract="0.49708914"
                           y3="7.22334"
                           yFract="0.9973512"
                           z3="3.62071"
                           zFract="0.49992378"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69778"
                           xFract="0.5105651"
                           y3="1.77156"
                           yFract="0.24460533"
                           z3="5.39795"
                           zFract="0.74531337"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47018"
                           xFract="0.75528642"
                           y3="7.22895"
                           yFract="0.99812579"
                           z3="5.34643"
                           zFract="0.73819983"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52102"
                           xFract="0.76230607"
                           y3="1.90116"
                           yFract="0.26249965"
                           z3="3.52753"
                           zFract="0.4870581"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50323"
                           xFract="0.48370292"
                           y3="3.52398"
                           yFract="0.48656794"
                           z3="7.12576"
                           zFract="0.983878"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53481"
                           xFract="0.48806328"
                           y3="5.34553"
                           yFract="0.73807557"
                           z3="1.70328"
                           zFract="0.23517768"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54643"
                           xFract="0.76581451"
                           y3="3.64091"
                           yFract="0.50271287"
                           z3="1.80591"
                           zFract="0.24934816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37421"
                           xFract="0.74203551"
                           y3="5.50582"
                           yFract="0.76020735"
                           z3="7.1825"
                           zFract="0.99171228"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.78988"
                           xFract="0.52328166"
                           y3="3.64763"
                           yFract="0.50364072"
                           z3="3.63684"
                           zFract="0.50215091"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.72001"
                           xFract="0.51363447"
                           y3="5.58587"
                           yFract="0.77126013"
                           z3="5.43378"
                           zFract="0.75026054"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.33851"
                           xFract="0.73710629"
                           y3="3.71455"
                           yFract="0.51288059"
                           z3="5.46643"
                           zFract="0.75476864"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49148"
                           xFract="0.75822738"
                           y3="5.35236"
                           yFract="0.73901861"
                           z3="3.61737"
                           zFract="0.49946262"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
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                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;;;s4;s9;s6s10;s9s12;s8s9s12s14;s11s14s15;s7;s3s4s8s11;s5s10;s2;s16s19;s7s15s17;s1s5s21;s2s6s13s18s22;s12s15s22;s11s16s19s21;s2s10s13s18s20s24s26;s1s23;s11s15s16s18s22s24s26s27;s12s16s21s23s25s28s29;s6s13s22s24s25s28s29s30;s5s10s13s19s21s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.789">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.14129"
                           xFract="0.98602228"
                           y3="7.20309"
                           yFract="0.99455521"
                           z3="7.14955"
                           zFract="0.98716276"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2210"
                           xFract="0.99702811"
                           y3="1.64537"
                           yFract="0.22718185"
                           z3="1.87964"
                           zFract="0.25952831"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84198"
                           xFract="0.25432846"
                           y3="0.02958"
                           yFract="0.00408421"
                           z3="1.83451"
                           zFract="0.25329706"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74663"
                           xFract="0.24116316"
                           y3="1.81394"
                           yFract="0.25045688"
                           z3="0.12581"
                           zFract="0.01737102"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17407"
                           xFract="0.99054832"
                           y3="7.21784"
                           yFract="0.9965918"
                           z3="3.85243"
                           zFract="0.53191815"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.10162"
                           xFract="0.9805449"
                           y3="1.82711"
                           yFract="0.25227531"
                           z3="5.48833"
                           zFract="0.75779245"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88779"
                           xFract="0.26065361"
                           y3="0.14487"
                           yFract="0.0200027"
                           z3="5.42428"
                           zFract="0.74894885"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7161"
                           xFract="0.23694778"
                           y3="1.61206"
                           yFract="0.22258262"
                           z3="3.56243"
                           zFract="0.49187687"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03194"
                           xFract="0.00441006"
                           y3="3.58763"
                           yFract="0.49535632"
                           z3="0.00219"
                           zFract="0.00030238"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23406"
                           xFract="0.99883135"
                           y3="5.42069"
                           yFract="0.74845316"
                           z3="1.82403"
                           zFract="0.25185005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73949"
                           xFract="0.24017732"
                           y3="3.74517"
                           yFract="0.5171084"
                           z3="1.89927"
                           zFract="0.26223869"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86762"
                           xFract="0.25786867"
                           y3="5.43102"
                           yFract="0.74987946"
                           z3="7.0341"
                           zFract="0.97122219"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17901"
                           xFract="0.99123041"
                           y3="3.75076"
                           yFract="0.51788023"
                           z3="3.6544"
                           zFract="0.50457548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06549"
                           xFract="0.00904243"
                           y3="5.29345"
                           yFract="0.7308847"
                           z3="5.5327"
                           zFract="0.76391877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80836"
                           xFract="0.24968644"
                           y3="3.48859"
                           yFract="0.48168152"
                           z3="5.35373"
                           zFract="0.73920777"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93628"
                           xFract="0.26734879"
                           y3="5.49934"
                           yFract="0.75931264"
                           z3="3.71397"
                           zFract="0.51280051"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64694"
                           xFract="0.50354545"
                           y3="0.11763"
                           yFract="0.01624158"
                           z3="7.19618"
                           zFract="0.99360113"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4786"
                           xFract="0.48030217"
                           y3="1.90731"
                           yFract="0.2633488"
                           z3="1.84853"
                           zFract="0.25523284"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39417"
                           xFract="0.74479146"
                           y3="7.1734"
                           yFract="0.99045581"
                           z3="1.84959"
                           zFract="0.2553792"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52447"
                           xFract="0.76278242"
                           y3="1.79323"
                           yFract="0.24759738"
                           z3="0.00045"
                           zFract="0.00006213"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60285"
                           xFract="0.49745779"
                           y3="7.22716"
                           yFract="0.99787864"
                           z3="3.61963"
                           zFract="0.49977466"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68696"
                           xFract="0.50907115"
                           y3="1.76156"
                           yFract="0.2432246"
                           z3="5.39787"
                           zFract="0.74530233"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47149"
                           xFract="0.75546729"
                           y3="7.23723"
                           yFract="0.99926904"
                           z3="5.35823"
                           zFract="0.7398291"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53954"
                           xFract="0.76486319"
                           y3="1.9059"
                           yFract="0.26315412"
                           z3="3.5249"
                           zFract="0.48669497"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50584"
                           xFract="0.48406329"
                           y3="3.52085"
                           yFract="0.48613577"
                           z3="7.13791"
                           zFract="0.98555559"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.52575"
                           xFract="0.48681233"
                           y3="5.3463"
                           yFract="0.73818188"
                           z3="1.70856"
                           zFract="0.23590671"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56804"
                           xFract="0.76879828"
                           y3="3.63724"
                           yFract="0.50220614"
                           z3="1.81139"
                           zFract="0.2501048"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38056"
                           xFract="0.74291228"
                           y3="5.50128"
                           yFract="0.7595805"
                           z3="7.17535"
                           zFract="0.99072506"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.78725"
                           xFract="0.52291853"
                           y3="3.63385"
                           yFract="0.50173807"
                           z3="3.63424"
                           zFract="0.50179192"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.72139"
                           xFract="0.51382501"
                           y3="5.58118"
                           yFract="0.77061257"
                           z3="5.43325"
                           zFract="0.75018737"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.34454"
                           xFract="0.73793887"
                           y3="3.71334"
                           yFract="0.51271352"
                           z3="5.47012"
                           zFract="0.75527813"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4943"
                           xFract="0.75861675"
                           y3="5.35494"
                           yFract="0.73937484"
                           z3="3.62533"
                           zFract="0.50056168"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a23" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;s4;;s4s9;;s6s10;s12;s8s12s14;s11s14s15;s7;s3s4s8s11;s5s10;s2;s16s19;s7s15s17;s1s5s21;s2s6s13s18s22;s12s15s22;s11s16s19s21;s2s10s13s20s24s26;s1s23;s11s15s16s18s22s24s26s27;s12s16s21s23s25s28s29;s6s13s22s24s25s28s29s30;s5s10s13s19s21s23s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.790">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13553"
                           xFract="0.98522697"
                           y3="7.19771"
                           yFract="0.99381238"
                           z3="7.15365"
                           zFract="0.98772886"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2016"
                           xFract="0.99434948"
                           y3="1.65018"
                           yFract="0.22784598"
                           z3="1.87399"
                           zFract="0.25874819"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85107"
                           xFract="0.25558355"
                           y3="0.03462"
                           yFract="0.0047801"
                           z3="1.83754"
                           zFract="0.25371542"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74416"
                           xFract="0.24082212"
                           y3="1.8146"
                           yFract="0.25054801"
                           z3="0.12421"
                           zFract="0.0171501"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17414"
                           xFract="0.99055799"
                           y3="7.22371"
                           yFract="0.99740229"
                           z3="3.84554"
                           zFract="0.53096683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.09616"
                           xFract="0.97979102"
                           y3="1.82982"
                           yFract="0.25264949"
                           z3="5.49269"
                           zFract="0.75839445"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89703"
                           xFract="0.2619294"
                           y3="0.14134"
                           yFract="0.0195153"
                           z3="5.42601"
                           zFract="0.74918771"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71815"
                           xFract="0.23723083"
                           y3="1.61942"
                           yFract="0.22359884"
                           z3="3.55451"
                           zFract="0.49078332"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02423"
                           xFract="0.00334552"
                           y3="3.57959"
                           yFract="0.4942462"
                           z3="0.00691"
                           zFract="0.00095409"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00274"
                           xFract="0.00037832"
                           y3="5.43284"
                           yFract="0.75013076"
                           z3="1.82245"
                           zFract="0.25163189"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73336"
                           xFract="0.23933093"
                           y3="3.74141"
                           yFract="0.51658924"
                           z3="1.89455"
                           zFract="0.26158698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87231"
                           xFract="0.25851623"
                           y3="5.43574"
                           yFract="0.75053117"
                           z3="7.03092"
                           zFract="0.97078311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18018"
                           xFract="0.99139195"
                           y3="3.75447"
                           yFract="0.51839248"
                           z3="3.65117"
                           zFract="0.5041295"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0730"
                           xFract="0.01007936"
                           y3="5.29561"
                           yFract="0.73118294"
                           z3="5.53222"
                           zFract="0.76385249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79837"
                           xFract="0.24830708"
                           y3="3.49078"
                           yFract="0.48198391"
                           z3="5.35698"
                           zFract="0.73965651"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92641"
                           xFract="0.265986"
                           y3="5.49445"
                           yFract="0.75863746"
                           z3="3.71403"
                           zFract="0.51280879"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64765"
                           xFract="0.50364348"
                           y3="0.12178"
                           yFract="0.01681458"
                           z3="7.2010"
                           zFract="0.99426664"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4761"
                           xFract="0.47995699"
                           y3="1.89696"
                           yFract="0.26191974"
                           z3="1.83874"
                           zFract="0.25388111"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39411"
                           xFract="0.74478317"
                           y3="7.18019"
                           yFract="0.99139333"
                           z3="1.83802"
                           zFract="0.25378169"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51029"
                           xFract="0.76082454"
                           y3="1.78731"
                           yFract="0.24677999"
                           z3="7.24031"
                           zFract="0.99969431"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60646"
                           xFract="0.49795624"
                           y3="7.23135"
                           yFract="0.99845717"
                           z3="3.61794"
                           zFract="0.49954132"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67637"
                           xFract="0.50760895"
                           y3="1.75229"
                           yFract="0.24194466"
                           z3="5.39739"
                           zFract="0.74523605"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47179"
                           xFract="0.75550871"
                           y3="0.00311"
                           yFract="0.00042941"
                           z3="5.37056"
                           zFract="0.74153154"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.55692"
                           xFract="0.7672629"
                           y3="1.90982"
                           yFract="0.26369536"
                           z3="3.52307"
                           zFract="0.4864423"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.50913"
                           xFract="0.48451755"
                           y3="3.51823"
                           yFract="0.48577402"
                           z3="7.15066"
                           zFract="0.98731602"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.51757"
                           xFract="0.48568289"
                           y3="5.34755"
                           yFract="0.73835447"
                           z3="1.7140"
                           zFract="0.23665783"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58844"
                           xFract="0.77161498"
                           y3="3.63348"
                           yFract="0.50168698"
                           z3="1.81588"
                           zFract="0.25072475"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38703"
                           xFract="0.74380561"
                           y3="5.49615"
                           yFract="0.75887218"
                           z3="7.16925"
                           zFract="0.98988281"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.78317"
                           xFract="0.52235519"
                           y3="3.62012"
                           yFract="0.49984232"
                           z3="3.63143"
                           zFract="0.50140393"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.72199"
                           xFract="0.51390786"
                           y3="5.57561"
                           yFract="0.7698435"
                           z3="5.43254"
                           zFract="0.75008933"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35115"
                           xFract="0.73885154"
                           y3="3.71129"
                           yFract="0.51243047"
                           z3="5.47415"
                           zFract="0.75583457"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49628"
                           xFract="0.75889013"
                           y3="5.35885"
                           yFract="0.7399147"
                           z3="3.6331"
                           zFract="0.50163451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;s4;s9;s4s9s10;;s6;s12;s8s12s14;s11s14s15;s7;s3s4s8s11;s5;s6s17;s16s19;s7s15s17s20;s6s17s20s22;s2s6s13s18s22s23;s12s15s20s22;s11s16s19s21;s2s13s24;s1;s11s15s16s18s22s24s26s27;s12s16s21s25s28s29;s6s13s20s22s24s25s28s29s30;s5s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.791">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13107"
                           xFract="0.98461117"
                           y3="7.19235"
                           yFract="0.9930723"
                           z3="7.15842"
                           zFract="0.98838747"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18286"
                           xFract="0.99176199"
                           y3="1.65543"
                           yFract="0.22857087"
                           z3="1.86763"
                           zFract="0.25787005"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85967"
                           xFract="0.25677098"
                           y3="0.03812"
                           yFract="0.00526336"
                           z3="1.83968"
                           zFract="0.25401089"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74146"
                           xFract="0.24044932"
                           y3="1.81509"
                           yFract="0.25061567"
                           z3="0.12182"
                           zFract="0.0168201"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17513"
                           xFract="0.99069468"
                           y3="7.22886"
                           yFract="0.99811336"
                           z3="3.83715"
                           zFract="0.52980839"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.0920"
                           xFract="0.97921664"
                           y3="1.8330"
                           yFract="0.25308856"
                           z3="5.4963"
                           zFract="0.75889289"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.90518"
                           xFract="0.2630547"
                           y3="0.13715"
                           yFract="0.01893677"
                           z3="5.42839"
                           zFract="0.74951633"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72037"
                           xFract="0.23753736"
                           y3="1.62872"
                           yFract="0.22488293"
                           z3="3.54749"
                           zFract="0.48981405"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01663"
                           xFract="0.00229616"
                           y3="3.57193"
                           yFract="0.49318856"
                           z3="0.01188"
                           zFract="0.00164031"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01416"
                           xFract="0.00195512"
                           y3="5.44587"
                           yFract="0.75192985"
                           z3="1.82046"
                           zFract="0.25135712"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72743"
                           xFract="0.23851215"
                           y3="3.73679"
                           yFract="0.51595135"
                           z3="1.88978"
                           zFract="0.26092837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87699"
                           xFract="0.25916241"
                           y3="5.44058"
                           yFract="0.75119944"
                           z3="7.02912"
                           zFract="0.97053458"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18271"
                           xFract="0.99174128"
                           y3="3.75691"
                           yFract="0.51872938"
                           z3="3.64818"
                           zFract="0.50371666"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07987"
                           xFract="0.01102792"
                           y3="5.2986"
                           yFract="0.73159578"
                           z3="5.53092"
                           zFract="0.763673"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78874"
                           xFract="0.24697743"
                           y3="3.4929"
                           yFract="0.48227662"
                           z3="5.35993"
                           zFract="0.74006382"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91583"
                           xFract="0.26452518"
                           y3="5.48914"
                           yFract="0.75790429"
                           z3="3.71394"
                           zFract="0.51279637"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64827"
                           xFract="0.50372909"
                           y3="0.12541"
                           yFract="0.01731579"
                           z3="7.20659"
                           zFract="0.99503847"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47498"
                           xFract="0.47980235"
                           y3="1.88669"
                           yFract="0.26050173"
                           z3="1.82911"
                           zFract="0.25255146"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39384"
                           xFract="0.74474589"
                           y3="7.18699"
                           yFract="0.99233223"
                           z3="1.8266"
                           zFract="0.25220489"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49513"
                           xFract="0.75873135"
                           y3="1.78189"
                           yFract="0.24603163"
                           z3="7.23844"
                           zFract="0.99943611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61099"
                           xFract="0.49858171"
                           y3="7.23581"
                           yFract="0.99907298"
                           z3="3.61568"
                           zFract="0.49922927"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66614"
                           xFract="0.50619646"
                           y3="1.74395"
                           yFract="0.24079313"
                           z3="5.39649"
                           zFract="0.74511179"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47113"
                           xFract="0.75541759"
                           y3="0.0115"
                           yFract="0.00158784"
                           z3="5.38318"
                           zFract="0.74327403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.57286"
                           xFract="0.76946379"
                           y3="1.91286"
                           yFract="0.26411511"
                           z3="3.52217"
                           zFract="0.48631803"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51303"
                           xFract="0.48505604"
                           y3="3.51616"
                           yFract="0.48548821"
                           z3="7.16382"
                           zFract="0.98913307"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.51036"
                           xFract="0.48468738"
                           y3="5.34924"
                           yFract="0.73858782"
                           z3="1.71956"
                           zFract="0.23742552"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.60737"
                           xFract="0.77422871"
                           y3="3.62977"
                           yFract="0.50117473"
                           z3="1.81936"
                           zFract="0.25120524"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39351"
                           xFract="0.74470033"
                           y3="5.49044"
                           yFract="0.75808378"
                           z3="7.16428"
                           zFract="0.98919658"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.77776"
                           xFract="0.52160821"
                           y3="3.60657"
                           yFract="0.49797143"
                           z3="3.62845"
                           zFract="0.50099247"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.72185"
                           xFract="0.51388853"
                           y3="5.56922"
                           yFract="0.76896121"
                           z3="5.43162"
                           zFract="0.74996231"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.35821"
                           xFract="0.73982634"
                           y3="3.70842"
                           yFract="0.5120342"
                           z3="5.47844"
                           zFract="0.7564269"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4974"
                           xFract="0.75904477"
                           y3="5.36402"
                           yFract="0.74062854"
                           z3="3.64056"
                           zFract="0.50266454"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
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                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
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                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;s4;s9;s4s8s9s10;;s6;s12;s8s12s14;s10s11s14s15;s7;s3s4s8s11;s5;s6s17;s16s19;s7s8s15s17s20;s6s17s20s22;s2s6s13s22s23;s12s15s20s22;s11s16s19s21;s2s13s24;s1;s15s16s18s22s24s26s27;s12s16s21s28s29;s6s13s20s22s24s25s28s29s30;s5s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.792">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.12798"
                           xFract="0.98418452"
                           y3="7.18712"
                           yFract="0.99235018"
                           z3="7.16377"
                           zFract="0.98912617"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16515"
                           xFract="0.98931671"
                           y3="1.66098"
                           yFract="0.22933718"
                           z3="1.86053"
                           zFract="0.25688973"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86761"
                           xFract="0.25786728"
                           y3="0.04009"
                           yFract="0.00553536"
                           z3="1.8409"
                           zFract="0.25417934"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73851"
                           xFract="0.24004201"
                           y3="1.8154"
                           yFract="0.25065847"
                           z3="0.11867"
                           zFract="0.01638517"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17697"
                           xFract="0.99094874"
                           y3="7.23328"
                           yFract="0.99872365"
                           z3="3.82744"
                           zFract="0.5284677"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.0892"
                           xFract="0.97883003"
                           y3="1.83656"
                           yFract="0.25358011"
                           z3="5.49917"
                           zFract="0.75928916"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.91208"
                           xFract="0.26400741"
                           y3="0.13237"
                           yFract="0.01827678"
                           z3="5.43129"
                           zFract="0.74991674"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72269"
                           xFract="0.23785769"
                           y3="1.63983"
                           yFract="0.22641692"
                           z3="3.54144"
                           zFract="0.4889787"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00925"
                           xFract="0.00127718"
                           y3="3.56477"
                           yFract="0.49219996"
                           z3="0.01699"
                           zFract="0.00234587"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02565"
                           xFract="0.00354158"
                           y3="5.45967"
                           yFract="0.75383527"
                           z3="1.81812"
                           zFract="0.25103403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72175"
                           xFract="0.2377279"
                           y3="3.73133"
                           yFract="0.51519746"
                           z3="1.88497"
                           zFract="0.26026424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88163"
                           xFract="0.25980307"
                           y3="5.44545"
                           yFract="0.75187186"
                           z3="7.02872"
                           zFract="0.97047935"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1866"
                           xFract="0.99227838"
                           y3="3.75813"
                           yFract="0.51889783"
                           z3="3.6455"
                           zFract="0.50334662"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.08603"
                           xFract="0.01187846"
                           y3="5.30239"
                           yFract="0.73211908"
                           z3="5.52887"
                           zFract="0.76338995"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77961"
                           xFract="0.24571682"
                           y3="3.4949"
                           yFract="0.48255277"
                           z3="5.36263"
                           zFract="0.74043662"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90474"
                           xFract="0.26299395"
                           y3="5.48351"
                           yFract="0.75712694"
                           z3="3.71368"
                           zFract="0.51276047"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64875"
                           xFract="0.50379536"
                           y3="0.12839"
                           yFract="0.01772725"
                           z3="7.21287"
                           zFract="0.99590557"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47528"
                           xFract="0.47984377"
                           y3="1.87664"
                           yFract="0.25911409"
                           z3="1.81976"
                           zFract="0.25126047"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39332"
                           xFract="0.74467409"
                           y3="7.19368"
                           yFract="0.99325594"
                           z3="1.81546"
                           zFract="0.25066676"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47915"
                           xFract="0.75652494"
                           y3="1.77704"
                           yFract="0.24536198"
                           z3="7.23732"
                           zFract="0.99928147"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61636"
                           xFract="0.49932316"
                           y3="7.24042"
                           yFract="0.99970949"
                           z3="3.6129"
                           zFract="0.49884543"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65637"
                           xFract="0.50484748"
                           y3="1.73673"
                           yFract="0.23979624"
                           z3="5.39521"
                           zFract="0.74493505"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46955"
                           xFract="0.75519943"
                           y3="0.01975"
                           yFract="0.00272695"
                           z3="5.39585"
                           zFract="0.74502342"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.58712"
                           xFract="0.77143272"
                           y3="1.91502"
                           yFract="0.26441335"
                           z3="3.52232"
                           zFract="0.48633874"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.51748"
                           xFract="0.48567047"
                           y3="3.51465"
                           yFract="0.48527972"
                           z3="7.1772"
                           zFract="0.99098049"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.50422"
                           xFract="0.48383961"
                           y3="5.35133"
                           yFract="0.73887639"
                           z3="1.72518"
                           zFract="0.23820149"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6246"
                           xFract="0.77660771"
                           y3="3.62625"
                           yFract="0.50068871"
                           z3="1.82182"
                           zFract="0.2515449"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3999"
                           xFract="0.74558262"
                           y3="5.4842"
                           yFract="0.75722221"
                           z3="7.16052"
                           zFract="0.98867743"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.77119"
                           xFract="0.52070107"
                           y3="3.59331"
                           yFract="0.49614057"
                           z3="3.62534"
                           zFract="0.50056306"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.7210"
                           xFract="0.51377117"
                           y3="5.56211"
                           yFract="0.76797951"
                           z3="5.43047"
                           zFract="0.74980352"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36556"
                           xFract="0.74084118"
                           y3="3.70474"
                           yFract="0.51152609"
                           z3="5.48288"
                           zFract="0.75703995"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49763"
                           xFract="0.75907653"
                           y3="5.37034"
                           yFract="0.74150117"
                           z3="3.64763"
                           zFract="0.50364072"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;s4;s9;s4s8s9s10;;s6;s12;s8s12s14;s10s11s14s15;s7;s3s4s8s11;s5;s6s17;s16s19;s7s8s15s17s20;s6s17s20s22;s2s6s13s23;s12s15s20s22;s11s16s19s21;s2s13s24;s1;s15s16s18s22s24s26s27;s12s16s21s28s29;s6s13s20s22s24s25s28s29s30;s5s13s19s21s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.793">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.12629"
                           xFract="0.98395118"
                           y3="7.18211"
                           yFract="0.99165843"
                           z3="7.16963"
                           zFract="0.98993528"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14881"
                           xFract="0.98706059"
                           y3="1.66672"
                           yFract="0.23012972"
                           z3="1.85267"
                           zFract="0.25580447"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87477"
                           xFract="0.25885589"
                           y3="0.04059"
                           yFract="0.0056044"
                           z3="1.84125"
                           zFract="0.25422767"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73534"
                           xFract="0.23960431"
                           y3="1.81551"
                           yFract="0.25067366"
                           z3="0.1148"
                           zFract="0.01585083"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17958"
                           xFract="0.99130911"
                           y3="7.23697"
                           yFract="0.99923314"
                           z3="3.81662"
                           zFract="0.52697375"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08778"
                           xFract="0.97863397"
                           y3="1.84039"
                           yFract="0.25410893"
                           z3="5.50133"
                           zFract="0.7595874"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.91762"
                           xFract="0.26477234"
                           y3="0.12705"
                           yFract="0.01754223"
                           z3="5.43456"
                           zFract="0.75036824"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72505"
                           xFract="0.23818354"
                           y3="1.65257"
                           yFract="0.22817598"
                           z3="3.5364"
                           zFract="0.48828281"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00217"
                           xFract="0.00029962"
                           y3="3.5582"
                           yFract="0.49129281"
                           z3="0.02214"
                           zFract="0.00305695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0371"
                           xFract="0.00512252"
                           y3="5.47406"
                           yFract="0.75582214"
                           z3="1.81548"
                           zFract="0.25066952"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71638"
                           xFract="0.23698644"
                           y3="3.7251"
                           yFract="0.51433727"
                           z3="1.88015"
                           zFract="0.25959873"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88619"
                           xFract="0.26043269"
                           y3="5.45029"
                           yFract="0.75254014"
                           z3="7.02973"
                           zFract="0.97061881"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19176"
                           xFract="0.99299084"
                           y3="3.75823"
                           yFract="0.51891164"
                           z3="3.64315"
                           zFract="0.50302215"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.09141"
                           xFract="0.01262129"
                           y3="5.30695"
                           yFract="0.73274869"
                           z3="5.52611"
                           zFract="0.76300886"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77111"
                           xFract="0.2445432"
                           y3="3.49674"
                           yFract="0.48280682"
                           z3="5.36512"
                           zFract="0.74078042"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89331"
                           xFract="0.26141577"
                           y3="5.47767"
                           yFract="0.75632059"
                           z3="3.71328"
                           zFract="0.51270524"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64906"
                           xFract="0.50383816"
                           y3="0.13061"
                           yFract="0.01803377"
                           z3="7.21972"
                           zFract="0.99685137"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.47701"
                           xFract="0.48008263"
                           y3="1.86694"
                           yFract="0.25777478"
                           z3="1.81081"
                           zFract="0.25002472"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39252"
                           xFract="0.74456364"
                           y3="7.20012"
                           yFract="0.99414514"
                           z3="1.80474"
                           zFract="0.24918661"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46256"
                           xFract="0.7542343"
                           y3="1.77285"
                           yFract="0.24478345"
                           z3="7.23692"
                           zFract="0.99922624"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62249"
                           xFract="0.50016955"
                           y3="0.00255"
                           yFract="0.00035209"
                           z3="3.60967"
                           zFract="0.49839945"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64716"
                           xFract="0.50357583"
                           y3="1.73078"
                           yFract="0.2389747"
                           z3="5.39358"
                           zFract="0.74470999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46714"
                           xFract="0.75486667"
                           y3="0.02774"
                           yFract="0.00383016"
                           z3="5.40836"
                           zFract="0.74675072"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.59951"
                           xFract="0.77314345"
                           y3="1.91629"
                           yFract="0.2645887"
                           z3="3.52361"
                           zFract="0.48651686"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52242"
                           xFract="0.48635255"
                           y3="3.51372"
                           yFract="0.48515131"
                           z3="7.19062"
                           zFract="0.99283344"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49919"
                           xFract="0.4831451"
                           y3="5.35376"
                           yFract="0.73921191"
                           z3="1.73087"
                           zFract="0.23898713"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.63991"
                           xFract="0.77872162"
                           y3="3.62307"
                           yFract="0.50024964"
                           z3="1.82332"
                           zFract="0.25175201"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40609"
                           xFract="0.74643729"
                           y3="5.47748"
                           yFract="0.75629435"
                           z3="7.15799"
                           zFract="0.9883281"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.76359"
                           xFract="0.51965171"
                           y3="3.58046"
                           yFract="0.49436633"
                           z3="3.62212"
                           zFract="0.50011847"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71951"
                           xFract="0.51356544"
                           y3="5.55435"
                           yFract="0.76690806"
                           z3="5.42909"
                           zFract="0.74961298"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37307"
                           xFract="0.74187811"
                           y3="3.70029"
                           yFract="0.51091167"
                           z3="5.48735"
                           zFract="0.75765714"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49701"
                           xFract="0.75899093"
                           y3="5.37769"
                           yFract="0.74251601"
                           z3="3.65424"
                           zFract="0.50455338"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;s4;s9;s4s8s9s10;;s6;s12;s8s12s14;s10s11s14s15;s7;s3s4s8s11;;s6s17;s3s7s8s18;s7s8s15s17s20s21;s6s17s20s21s22;s2s6s13s23;s12s15s20s22;s11s16s19;s2s13s24;s1;s15s16s18s22s24s26s27;s12s16s28s29;s6s13s20s22s24s25s28s29s30;s5s13s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.794">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.12603"
                           xFract="0.98391528"
                           y3="7.17742"
                           yFract="0.99101087"
                           z3="7.17591"
                           zFract="0.99080238"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.13413"
                           xFract="0.98503367"
                           y3="1.67251"
                           yFract="0.23092916"
                           z3="1.84406"
                           zFract="0.25461566"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88105"
                           xFract="0.25972299"
                           y3="0.03969"
                           yFract="0.00548013"
                           z3="1.84078"
                           zFract="0.25416278"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73194"
                           xFract="0.23913487"
                           y3="1.81541"
                           yFract="0.25065985"
                           z3="0.11026"
                           zFract="0.01522397"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18288"
                           xFract="0.99176475"
                           y3="7.23997"
                           yFract="0.99964736"
                           z3="3.8049"
                           zFract="0.52535553"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08773"
                           xFract="0.97862706"
                           y3="1.84439"
                           yFract="0.25466122"
                           z3="5.50282"
                           zFract="0.75979313"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92171"
                           xFract="0.26533706"
                           y3="0.12123"
                           yFract="0.01673864"
                           z3="5.43809"
                           zFract="0.75085564"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72741"
                           xFract="0.23850939"
                           y3="1.66673"
                           yFract="0.2301311"
                           z3="3.53239"
                           zFract="0.48772914"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23798"
                           xFract="0.99937259"
                           y3="3.55232"
                           yFract="0.49048094"
                           z3="0.0272"
                           zFract="0.0037556"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04838"
                           xFract="0.00667999"
                           y3="5.48887"
                           yFract="0.75786701"
                           z3="1.81261"
                           zFract="0.25027325"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71139"
                           xFract="0.23629746"
                           y3="3.7182"
                           yFract="0.51338456"
                           z3="1.87531"
                           zFract="0.25893045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89063"
                           xFract="0.26104573"
                           y3="5.45501"
                           yFract="0.75319184"
                           z3="7.03213"
                           zFract="0.97095018"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1981"
                           xFract="0.99386623"
                           y3="3.75731"
                           yFract="0.51878461"
                           z3="3.64118"
                           zFract="0.50275015"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.09596"
                           xFract="0.01324952"
                           y3="5.31223"
                           yFract="0.73347772"
                           z3="5.52272"
                           zFract="0.76254079"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76335"
                           xFract="0.24347175"
                           y3="3.49842"
                           yFract="0.48303879"
                           z3="5.36745"
                           zFract="0.74110214"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88172"
                           xFract="0.2598155"
                           y3="5.47171"
                           yFract="0.75549767"
                           z3="3.71271"
                           zFract="0.51262654"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64916"
                           xFract="0.50385197"
                           y3="0.13196"
                           yFract="0.01822017"
                           z3="7.22702"
                           zFract="0.99785931"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48014"
                           xFract="0.4805148"
                           y3="1.85768"
                           yFract="0.25649622"
                           z3="1.80236"
                           zFract="0.24885799"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39145"
                           xFract="0.7444159"
                           y3="7.20619"
                           yFract="0.99498324"
                           z3="1.79457"
                           zFract="0.2477824"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44558"
                           xFract="0.75188981"
                           y3="1.76938"
                           yFract="0.24430433"
                           z3="7.23718"
                           zFract="0.99926214"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62928"
                           xFract="0.50110707"
                           y3="0.00718"
                           yFract="0.00099137"
                           z3="3.60606"
                           zFract="0.49790101"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63856"
                           xFract="0.50238839"
                           y3="1.72621"
                           yFract="0.2383437"
                           z3="5.39164"
                           zFract="0.74444213"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46401"
                           xFract="0.7544345"
                           y3="0.03537"
                           yFract="0.00488366"
                           z3="5.42049"
                           zFract="0.74842555"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.60986"
                           xFract="0.77457251"
                           y3="1.91669"
                           yFract="0.26464393"
                           z3="3.5261"
                           zFract="0.48686066"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.52777"
                           xFract="0.48709124"
                           y3="3.51339"
                           yFract="0.48510574"
                           z3="7.20393"
                           zFract="0.99467119"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49531"
                           xFract="0.48260938"
                           y3="5.35648"
                           yFract="0.73958747"
                           z3="1.73659"
                           zFract="0.23977691"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.65316"
                           xFract="0.78055109"
                           y3="3.62039"
                           yFract="0.4998796"
                           z3="1.82392"
                           zFract="0.25183486"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41202"
                           xFract="0.74725607"
                           y3="5.47035"
                           yFract="0.75530989"
                           z3="7.1567"
                           zFract="0.98814999"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.75513"
                           xFract="0.51848361"
                           y3="3.56812"
                           yFract="0.4926625"
                           z3="3.61885"
                           zFract="0.49966697"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71745"
                           xFract="0.51328101"
                           y3="5.54603"
                           yFract="0.76575929"
                           z3="5.42746"
                           zFract="0.74938792"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38059"
                           xFract="0.74291642"
                           y3="3.69514"
                           yFract="0.51020059"
                           z3="5.49174"
                           zFract="0.75826328"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49557"
                           xFract="0.7587921"
                           y3="5.3859"
                           yFract="0.74364959"
                           z3="3.66031"
                           zFract="0.50539149"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a8" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;s2;;s4s8s10;;s6;s12;s8s12s14;s10s11s14s15;s7;s3s4s8s11;;s6s17;s3s7s8s18;s7s8s15s17s20s21;s6s17s20s21s22;s2s6s13s23;s12s15s20s22;s11s16s19;s2s9s13s24;s1;s15s16s18s22s24s26s27;s12s16s28s29;s6s13s20s22s24s25s28s29s30;s5s13s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.795">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.12716"
                           xFract="0.9840713"
                           y3="7.17316"
                           yFract="0.99042268"
                           z3="7.1825"
                           zFract="0.99171228"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12134"
                           xFract="0.98326771"
                           y3="1.67823"
                           yFract="0.23171894"
                           z3="1.83475"
                           zFract="0.25333019"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88637"
                           xFract="0.26045754"
                           y3="0.03752"
                           yFract="0.00518051"
                           z3="1.83957"
                           zFract="0.25399571"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72837"
                           xFract="0.23864194"
                           y3="1.8151"
                           yFract="0.25061705"
                           z3="0.1051"
                           zFract="0.01451152"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18678"
                           xFract="0.99230324"
                           y3="7.2423"
                           yFract="0.99996907"
                           z3="3.79248"
                           zFract="0.52364065"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.08903"
                           xFract="0.97880656"
                           y3="1.84843"
                           yFract="0.25521904"
                           z3="5.50369"
                           zFract="0.75991326"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92433"
                           xFract="0.26569881"
                           y3="0.11498"
                           yFract="0.01587568"
                           z3="5.44173"
                           zFract="0.75135823"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72971"
                           xFract="0.23882696"
                           y3="1.6821"
                           yFract="0.23225329"
                           z3="3.52939"
                           zFract="0.48731492"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23172"
                           xFract="0.99850825"
                           y3="3.5472"
                           yFract="0.48977401"
                           z3="0.03207"
                           zFract="0.00442801"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05938"
                           xFract="0.0081988"
                           y3="5.50391"
                           yFract="0.75994363"
                           z3="1.80957"
                           zFract="0.2498535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70681"
                           xFract="0.23566508"
                           y3="3.71069"
                           yFract="0.51234763"
                           z3="1.87049"
                           zFract="0.25826494"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8949"
                           xFract="0.26163531"
                           y3="5.45955"
                           yFract="0.7538187"
                           z3="7.03587"
                           zFract="0.97146658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20549"
                           xFract="0.99488659"
                           y3="3.75549"
                           yFract="0.51853332"
                           z3="3.63959"
                           zFract="0.50253061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.09967"
                           xFract="0.01376178"
                           y3="5.31817"
                           yFract="0.73429788"
                           z3="5.51878"
                           zFract="0.76199678"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7564"
                           xFract="0.24251214"
                           y3="3.49992"
                           yFract="0.4832459"
                           z3="5.36967"
                           zFract="0.74140866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87014"
                           xFract="0.25821661"
                           y3="5.46574"
                           yFract="0.75467337"
                           z3="3.71198"
                           zFract="0.51252574"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64898"
                           xFract="0.50382712"
                           y3="0.13237"
                           yFract="0.01827678"
                           z3="7.23464"
                           zFract="0.99891143"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.48464"
                           xFract="0.48113613"
                           y3="1.84896"
                           yFract="0.25529222"
                           z3="1.7945"
                           zFract="0.24777274"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39009"
                           xFract="0.74422812"
                           y3="7.21179"
                           yFract="0.99575645"
                           z3="1.78504"
                           zFract="0.24646656"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42841"
                           xFract="0.74951909"
                           y3="1.7667"
                           yFract="0.2439343"
                           z3="7.23801"
                           zFract="0.99937674"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63662"
                           xFract="0.50212053"
                           y3="0.0117"
                           yFract="0.00161546"
                           z3="3.60214"
                           zFract="0.49735976"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63062"
                           xFract="0.50129209"
                           y3="1.72309"
                           yFract="0.23791292"
                           z3="5.38942"
                           zFract="0.74413561"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46026"
                           xFract="0.75391673"
                           y3="0.04254"
                           yFract="0.00587364"
                           z3="5.43208"
                           zFract="0.75002582"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.61808"
                           xFract="0.77570747"
                           y3="1.91627"
                           yFract="0.26458594"
                           z3="3.52981"
                           zFract="0.48737291"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53346"
                           xFract="0.48787688"
                           y3="3.51365"
                           yFract="0.48514164"
                           z3="7.21698"
                           zFract="0.99647305"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49258"
                           xFract="0.48223244"
                           y3="5.35941"
                           yFract="0.73999202"
                           z3="1.74234"
                           zFract="0.24057083"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.66421"
                           xFract="0.7820768"
                           y3="3.61833"
                           yFract="0.49959517"
                           z3="1.82372"
                           zFract="0.25180724"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41761"
                           xFract="0.7480279"
                           y3="5.46287"
                           yFract="0.7542771"
                           z3="7.15664"
                           zFract="0.9881417"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.74598"
                           xFract="0.51722024"
                           y3="3.55637"
                           yFract="0.49104014"
                           z3="3.61555"
                           zFract="0.49921132"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71487"
                           xFract="0.51292478"
                           y3="5.53723"
                           yFract="0.76454424"
                           z3="5.42561"
                           zFract="0.74913248"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38802"
                           xFract="0.74394231"
                           y3="3.68935"
                           yFract="0.50940114"
                           z3="5.49594"
                           zFract="0.75884319"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49339"
                           xFract="0.7584911"
                           y3="5.3948"
                           yFract="0.74487844"
                           z3="3.6658"
                           zFract="0.50614951"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3s7;s2;;s4s8s10;;s6;s12;s8s12s14;s10s11s14s15;s7;s3s4s8s11;;s6s17;s3s7s8s18;s7s8s15s17s20s21;s6s17s20s21s22;s2s6s13s23;s12s15s20s22;s11s16s19;s2s9s13s24;s1;s11s15s16s18s22s24s26s27;s12s16s28s29;s6s13s20s22s24s25s28s29s30;s5s13s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.796">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.12964"
                           xFract="0.98441372"
                           y3="7.16939"
                           yFract="0.98990214"
                           z3="7.18928"
                           zFract="0.99264842"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11061"
                           xFract="0.98178618"
                           y3="1.68378"
                           yFract="0.23248525"
                           z3="1.8248"
                           zFract="0.25195636"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89068"
                           xFract="0.26105264"
                           y3="0.03422"
                           yFract="0.00472487"
                           z3="1.83771"
                           zFract="0.25373889"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72466"
                           xFract="0.23812969"
                           y3="1.81458"
                           yFract="0.25054525"
                           z3="0.0994"
                           zFract="0.0137245"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19118"
                           xFract="0.99291076"
                           y3="0.0015"
                           yFract="0.00020711"
                           z3="3.77955"
                           zFract="0.52185536"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.09161"
                           xFract="0.97916279"
                           y3="1.8524"
                           yFract="0.25576719"
                           z3="5.5040"
                           zFract="0.75995606"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92548"
                           xFract="0.26585759"
                           y3="0.10836"
                           yFract="0.01496163"
                           z3="5.44537"
                           zFract="0.75186082"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73194"
                           xFract="0.23913487"
                           y3="1.69843"
                           yFract="0.23450803"
                           z3="3.52734"
                           zFract="0.48703187"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22598"
                           xFract="0.99771571"
                           y3="3.54289"
                           yFract="0.48917891"
                           z3="0.03663"
                           zFract="0.00505763"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07001"
                           xFract="0.00966652"
                           y3="5.51899"
                           yFract="0.76202578"
                           z3="1.80644"
                           zFract="0.24942133"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70269"
                           xFract="0.23509622"
                           y3="3.70267"
                           yFract="0.51124028"
                           z3="1.86566"
                           zFract="0.25759804"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89896"
                           xFract="0.26219589"
                           y3="5.46383"
                           yFract="0.75440965"
                           z3="7.0409"
                           zFract="0.97216109"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21374"
                           xFract="0.99602569"
                           y3="3.75289"
                           yFract="0.51817433"
                           z3="3.63838"
                           zFract="0.50236354"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10251"
                           xFract="0.01415391"
                           y3="5.32471"
                           yFract="0.73520088"
                           z3="5.51438"
                           zFract="0.76138926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75034"
                           xFract="0.24167542"
                           y3="3.50125"
                           yFract="0.48342953"
                           z3="5.37184"
                           zFract="0.74170828"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85875"
                           xFract="0.25664395"
                           y3="5.45983"
                           yFract="0.75385736"
                           z3="3.71109"
                           zFract="0.51240286"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6485"
                           xFract="0.50376084"
                           y3="0.13175"
                           yFract="0.01819117"
                           z3="7.24241"
                           zFract="0.99998426"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.49039"
                           xFract="0.48193006"
                           y3="1.84084"
                           yFract="0.25417106"
                           z3="1.78731"
                           zFract="0.24677999"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38847"
                           xFract="0.74400444"
                           y3="7.21683"
                           yFract="0.99645234"
                           z3="1.77624"
                           zFract="0.24525152"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41126"
                           xFract="0.74715113"
                           y3="1.76484"
                           yFract="0.24367748"
                           z3="7.23933"
                           zFract="0.99955899"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64437"
                           xFract="0.5031906"
                           y3="0.01604"
                           yFract="0.0022147"
                           z3="3.5980"
                           zFract="0.49678814"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62336"
                           xFract="0.50028968"
                           y3="1.72144"
                           yFract="0.23768509"
                           z3="5.38699"
                           zFract="0.74380009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45601"
                           xFract="0.75332992"
                           y3="0.04917"
                           yFract="0.00678907"
                           z3="5.44298"
                           zFract="0.75153082"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.62414"
                           xFract="0.7765442"
                           y3="1.91507"
                           yFract="0.26442025"
                           z3="3.53471"
                           zFract="0.48804947"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.53942"
                           xFract="0.4886998"
                           y3="3.51451"
                           yFract="0.48526039"
                           z3="7.22966"
                           zFract="0.99822382"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49099"
                           xFract="0.4820129"
                           y3="5.36249"
                           yFract="0.74041729"
                           z3="1.74811"
                           zFract="0.24136751"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.67299"
                           xFract="0.78328909"
                           y3="3.61701"
                           yFract="0.49941291"
                           z3="1.82283"
                           zFract="0.25168436"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42281"
                           xFract="0.74874588"
                           y3="5.4551"
                           yFract="0.75320427"
                           z3="7.15775"
                           zFract="0.98829496"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.73629"
                           xFract="0.51588231"
                           y3="3.54529"
                           yFract="0.48951029"
                           z3="3.61226"
                           zFract="0.49875706"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71185"
                           xFract="0.51250779"
                           y3="5.52803"
                           yFract="0.76327396"
                           z3="5.42355"
                           zFract="0.74884805"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39524"
                           xFract="0.7449392"
                           y3="3.6830"
                           yFract="0.50852438"
                           z3="5.49986"
                           zFract="0.75938444"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49056"
                           xFract="0.75810035"
                           y3="5.4042"
                           yFract="0.74617633"
                           z3="3.67068"
                           zFract="0.50682331"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;s5;;s3s7;s2;;s4s8s10;;s6;s12;s8s12s14;s10s11s14s15;s7;s3s4s8s11;;s6s17;s3s7s8s18;s7s8s15s17s20s21;s5s6s17s20s21s22;s2s5s6s13s23;s12s15s20s22;s11s16s19;s2s9s13s24;s1;s11s15s16s18s22s24s26s27;s12s16s28s29;s6s13s20s22s24s25s28s29s30;s13s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.797">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13338"
                           xFract="0.98493012"
                           y3="7.16619"
                           yFract="0.9894603"
                           z3="7.19616"
                           zFract="0.99359836"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.10202"
                           xFract="0.98060013"
                           y3="1.68907"
                           yFract="0.23321566"
                           z3="1.81429"
                           zFract="0.25050521"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89396"
                           xFract="0.26150552"
                           y3="0.02997"
                           yFract="0.00413806"
                           z3="1.83532"
                           zFract="0.25340889"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72088"
                           xFract="0.23760777"
                           y3="1.81385"
                           yFract="0.25044446"
                           z3="0.09321"
                           zFract="0.01286982"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19601"
                           xFract="0.99357765"
                           y3="0.00267"
                           yFract="0.00036866"
                           z3="3.76629"
                           zFract="0.52002451"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.09539"
                           xFract="0.97968471"
                           y3="1.85619"
                           yFract="0.25629049"
                           z3="5.50383"
                           zFract="0.75993259"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92519"
                           xFract="0.26581755"
                           y3="0.10143"
                           yFract="0.01400479"
                           z3="5.44889"
                           zFract="0.75234683"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73408"
                           xFract="0.23943034"
                           y3="1.71549"
                           yFract="0.23686356"
                           z3="3.52618"
                           zFract="0.4868717"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22081"
                           xFract="0.99700187"
                           y3="3.53943"
                           yFract="0.48870118"
                           z3="0.04081"
                           zFract="0.00563478"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08017"
                           xFract="0.01106935"
                           y3="5.5339"
                           yFract="0.76408445"
                           z3="1.80328"
                           zFract="0.24898502"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69905"
                           xFract="0.23459363"
                           y3="3.69426"
                           yFract="0.51007908"
                           z3="1.86082"
                           zFract="0.25692977"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90278"
                           xFract="0.26272333"
                           y3="5.46781"
                           yFract="0.75495918"
                           z3="7.04713"
                           zFract="0.97302128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22267"
                           xFract="0.99725869"
                           y3="3.74962"
                           yFract="0.51772283"
                           z3="3.63752"
                           zFract="0.5022448"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10449"
                           xFract="0.01442729"
                           y3="5.33181"
                           yFract="0.7361812"
                           z3="5.50962"
                           zFract="0.76073203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74522"
                           xFract="0.24096848"
                           y3="3.50245"
                           yFract="0.48359522"
                           z3="5.37403"
                           zFract="0.74201066"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84769"
                           xFract="0.25511686"
                           y3="5.45407"
                           yFract="0.75306205"
                           z3="3.71002"
                           zFract="0.51225512"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64767"
                           xFract="0.50364624"
                           y3="0.13008"
                           yFract="0.01796059"
                           z3="0.00768"
                           zFract="0.0010604"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.4973"
                           xFract="0.48288414"
                           y3="1.83339"
                           yFract="0.25314241"
                           z3="1.78086"
                           zFract="0.24588942"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38662"
                           xFract="0.743749"
                           y3="7.22125"
                           yFract="0.99706263"
                           z3="1.76824"
                           zFract="0.24414693"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39436"
                           xFract="0.74481769"
                           y3="1.76383"
                           yFract="0.24353803"
                           z3="7.24106"
                           zFract="0.99979786"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65243"
                           xFract="0.50430347"
                           y3="0.02016"
                           yFract="0.00278356"
                           z3="3.5937"
                           zFract="0.49619442"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61679"
                           xFract="0.49938254"
                           y3="1.72125"
                           yFract="0.23765886"
                           z3="5.38441"
                           zFract="0.74344386"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45139"
                           xFract="0.75269202"
                           y3="0.0552"
                           yFract="0.00762165"
                           z3="5.45306"
                           zFract="0.7529226"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.62803"
                           xFract="0.7770813"
                           y3="1.91315"
                           yFract="0.26415515"
                           z3="3.54074"
                           zFract="0.48888205"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54557"
                           xFract="0.48954895"
                           y3="3.51597"
                           yFract="0.48546197"
                           z3="7.24185"
                           zFract="0.99990694"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49052"
                           xFract="0.48194801"
                           y3="5.36565"
                           yFract="0.7408536"
                           z3="1.7539"
                           zFract="0.24216696"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.67944"
                           xFract="0.78417966"
                           y3="3.61651"
                           yFract="0.49934388"
                           z3="1.82141"
                           zFract="0.25148829"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42757"
                           xFract="0.74940311"
                           y3="5.44713"
                           yFract="0.75210382"
                           z3="7.15997"
                           zFract="0.98860149"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.72619"
                           xFract="0.51448777"
                           y3="3.53494"
                           yFract="0.48808123"
                           z3="3.60899"
                           zFract="0.49830556"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70845"
                           xFract="0.51203834"
                           y3="5.5185"
                           yFract="0.76195812"
                           z3="5.42131"
                           zFract="0.74853877"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40216"
                           xFract="0.74589466"
                           y3="3.67619"
                           yFract="0.5075841"
                           z3="5.50339"
                           zFract="0.75987183"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48715"
                           xFract="0.75762952"
                           y3="5.41393"
                           yFract="0.74751979"
                           z3="3.67492"
                           zFract="0.50740874"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
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                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;s5;;s3s7;s2;;s4s8s10;;s6;s12;s8s12s14;s10s11s14s15;s3s4;s3s4s8s11s17;;s6;s3s7s8s18;s7s8s15s20s21;s5s6s20s21s22;s2s5s6s13s23;s12s15s20s22;s11s16s19;s2s9s13s24;s1;s11s15s16s18s22s24s26s27;s12s16s28s29;s6s13s20s22s24s25s28s29s30;s13s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.798">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.13828"
                           xFract="0.98560668"
                           y3="7.16362"
                           yFract="0.98910546"
                           z3="7.20299"
                           zFract="0.99454141"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.0956"
                           xFract="0.9797137"
                           y3="1.69402"
                           yFract="0.23389912"
                           z3="1.80336"
                           zFract="0.24899607"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89623"
                           xFract="0.26181895"
                           y3="0.02494"
                           yFract="0.00344355"
                           z3="1.83251"
                           zFract="0.25302091"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71711"
                           xFract="0.23708724"
                           y3="1.81292"
                           yFract="0.25031605"
                           z3="0.08662"
                           zFract="0.01195992"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20121"
                           xFract="0.99429564"
                           y3="0.00338"
                           yFract="0.00046669"
                           z3="3.75284"
                           zFract="0.51816742"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.10028"
                           xFract="0.98035989"
                           y3="1.85968"
                           yFract="0.25677236"
                           z3="5.50323"
                           zFract="0.75984974"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92354"
                           xFract="0.26558973"
                           y3="0.09427"
                           yFract="0.01301618"
                           z3="5.45219"
                           zFract="0.75280248"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7361"
                           xFract="0.23970925"
                           y3="1.73302"
                           yFract="0.23928398"
                           z3="3.52584"
                           zFract="0.48682476"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21627"
                           xFract="0.99637502"
                           y3="3.53686"
                           yFract="0.48834633"
                           z3="0.0445"
                           zFract="0.00614427"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08977"
                           xFract="0.01239485"
                           y3="5.54843"
                           yFract="0.76609066"
                           z3="1.80017"
                           zFract="0.24855561"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69593"
                           xFract="0.23416284"
                           y3="3.68554"
                           yFract="0.50887508"
                           z3="1.85597"
                           zFract="0.25626011"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90629"
                           xFract="0.26320796"
                           y3="5.47142"
                           yFract="0.75545763"
                           z3="7.05447"
                           zFract="0.97403474"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23207"
                           xFract="0.99855658"
                           y3="3.74579"
                           yFract="0.51719401"
                           z3="3.63697"
                           zFract="0.50216886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10562"
                           xFract="0.01458331"
                           y3="5.33938"
                           yFract="0.73722641"
                           z3="5.50459"
                           zFract="0.76003752"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74109"
                           xFract="0.24039824"
                           y3="3.50353"
                           yFract="0.48374434"
                           z3="5.37628"
                           zFract="0.74232132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83711"
                           xFract="0.25365605"
                           y3="5.44853"
                           yFract="0.75229713"
                           z3="3.70878"
                           zFract="0.51208391"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64644"
                           xFract="0.50347641"
                           y3="0.1273"
                           yFract="0.01757675"
                           z3="0.01533"
                           zFract="0.00211667"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50523"
                           xFract="0.48397907"
                           y3="1.82663"
                           yFract="0.25220904"
                           z3="1.77521"
                           zFract="0.2451093"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38458"
                           xFract="0.74346733"
                           y3="7.22501"
                           yFract="0.99758178"
                           z3="1.76111"
                           zFract="0.24316247"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3779"
                           xFract="0.742545"
                           y3="1.76371"
                           yFract="0.24352146"
                           z3="0.00057"
                           zFract="0.0000787"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66067"
                           xFract="0.5054412"
                           y3="0.02404"
                           yFract="0.00331928"
                           z3="3.58934"
                           zFract="0.49559242"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61088"
                           xFract="0.49856652"
                           y3="1.72246"
                           yFract="0.23782593"
                           z3="5.38173"
                           zFract="0.74307382"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44649"
                           xFract="0.75201546"
                           y3="0.06058"
                           yFract="0.00836449"
                           z3="5.46226"
                           zFract="0.75419288"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.62984"
                           xFract="0.77733122"
                           y3="1.91056"
                           yFract="0.26379754"
                           z3="3.5478"
                           zFract="0.48985685"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55182"
                           xFract="0.49041191"
                           y3="3.51803"
                           yFract="0.48574641"
                           z3="0.01095"
                           zFract="0.0015119"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49115"
                           xFract="0.48203499"
                           y3="5.36883"
                           yFract="0.74129268"
                           z3="1.75972"
                           zFract="0.24297054"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68356"
                           xFract="0.78474852"
                           y3="3.6169"
                           yFract="0.49939772"
                           z3="1.81959"
                           zFract="0.251237"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43186"
                           xFract="0.74999544"
                           y3="5.43903"
                           yFract="0.75098543"
                           z3="7.16323"
                           zFract="0.98905161"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71583"
                           xFract="0.51305733"
                           y3="3.52539"
                           yFract="0.48676263"
                           z3="3.60578"
                           zFract="0.49786235"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70472"
                           xFract="0.51152333"
                           y3="5.50872"
                           yFract="0.76060777"
                           z3="5.4189"
                           zFract="0.74820601"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4087"
                           xFract="0.74679766"
                           y3="3.66901"
                           yFract="0.50659273"
                           z3="5.50648"
                           zFract="0.76029848"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48327"
                           xFract="0.7570938"
                           y3="5.42383"
                           yFract="0.74888671"
                           z3="3.67852"
                           zFract="0.50790581"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;s5;;s3s7;s2;;s4s8s10;;s6;s12;s8s12s14;s10s11s14s15;s3s4;s3s4s8s11s17;;s2s9s17s18;s3s7s8s18;s7s8s15s21;s5s6s21s22;s2s5s6s13s23;s4s11s18s20;s11s16s19s25;s2s9s13s20s24;s1;s8s11s15s18s22s24s26s27;s12s16s28s29;s6s13s22s24s28s29s30;s13s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.799">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.14425"
                           xFract="0.98643097"
                           y3="7.16172"
                           yFract="0.98884312"
                           z3="7.20968"
                           zFract="0.99546512"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.09131"
                           xFract="0.97912137"
                           y3="1.69859"
                           yFract="0.23453012"
                           z3="1.79215"
                           zFract="0.24744827"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89752"
                           xFract="0.26199706"
                           y3="0.01935"
                           yFract="0.00267172"
                           z3="1.82939"
                           zFract="0.25259012"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7134"
                           xFract="0.23657498"
                           y3="1.81179"
                           yFract="0.25016003"
                           z3="0.0797"
                           zFract="0.01100445"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20668"
                           xFract="0.9950509"
                           y3="0.00368"
                           yFract="0.00050811"
                           z3="3.73936"
                           zFract="0.51630619"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.10619"
                           xFract="0.9811759"
                           y3="1.86277"
                           yFract="0.25719901"
                           z3="5.50227"
                           zFract="0.75971719"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92061"
                           xFract="0.26518518"
                           y3="0.08696"
                           yFract="0.01200686"
                           z3="5.45519"
                           zFract="0.7532167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73801"
                           xFract="0.23997297"
                           y3="1.75076"
                           yFract="0.24173341"
                           z3="3.52622"
                           zFract="0.48687723"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21237"
                           xFract="0.99583653"
                           y3="3.53519"
                           yFract="0.48811575"
                           z3="0.04763"
                           zFract="0.00657644"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09875"
                           xFract="0.01363475"
                           y3="5.56241"
                           yFract="0.76802093"
                           z3="1.79716"
                           zFract="0.24814001"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69334"
                           xFract="0.23380523"
                           y3="3.67664"
                           yFract="0.50764623"
                           z3="1.8511"
                           zFract="0.25558769"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90946"
                           xFract="0.26364566"
                           y3="5.4746"
                           yFract="0.7558967"
                           z3="7.06282"
                           zFract="0.97518766"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.24175"
                           xFract="0.99989313"
                           y3="3.74148"
                           yFract="0.51659891"
                           z3="3.6367"
                           zFract="0.50213158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10591"
                           xFract="0.01462336"
                           y3="5.34738"
                           yFract="0.738331"
                           z3="5.49939"
                           zFract="0.75931954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73796"
                           xFract="0.23996607"
                           y3="3.50455"
                           yFract="0.48388518"
                           z3="5.37867"
                           zFract="0.74265132"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82712"
                           xFract="0.25227669"
                           y3="5.44327"
                           yFract="0.75157086"
                           z3="3.70736"
                           zFract="0.51188784"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64478"
                           xFract="0.50324721"
                           y3="0.12342"
                           yFract="0.01704102"
                           z3="0.0227"
                           zFract="0.00313427"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51403"
                           xFract="0.48519411"
                           y3="1.82058"
                           yFract="0.25137369"
                           z3="1.77041"
                           zFract="0.24444655"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38239"
                           xFract="0.74316495"
                           y3="7.22806"
                           yFract="0.99800291"
                           z3="1.75488"
                           zFract="0.24230227"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36207"
                           xFract="0.7403593"
                           y3="1.76445"
                           yFract="0.24362363"
                           z3="0.00282"
                           zFract="0.00038937"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66896"
                           xFract="0.50658583"
                           y3="0.02764"
                           yFract="0.00381635"
                           z3="3.58498"
                           zFract="0.49499042"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60561"
                           xFract="0.49783887"
                           y3="1.72499"
                           yFract="0.23817525"
                           z3="5.37902"
                           zFract="0.74269964"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44142"
                           xFract="0.75131543"
                           y3="0.06525"
                           yFract="0.00900929"
                           z3="5.47053"
                           zFract="0.75533474"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.62966"
                           xFract="0.77730636"
                           y3="1.90739"
                           yFract="0.26335985"
                           z3="3.55576"
                           zFract="0.49095592"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55811"
                           xFract="0.49128039"
                           y3="3.52068"
                           yFract="0.4861123"
                           z3="0.02193"
                           zFract="0.00302795"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49281"
                           xFract="0.48226419"
                           y3="5.37195"
                           yFract="0.74172347"
                           z3="1.76558"
                           zFract="0.24377965"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68536"
                           xFract="0.78499705"
                           y3="3.61821"
                           yFract="0.4995786"
                           z3="1.81753"
                           zFract="0.25095257"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43568"
                           xFract="0.75052288"
                           y3="5.43087"
                           yFract="0.74985875"
                           z3="7.16743"
                           zFract="0.98963152"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70533"
                           xFract="0.51160756"
                           y3="3.51668"
                           yFract="0.48556001"
                           z3="3.60264"
                           zFract="0.4974288"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70074"
                           xFract="0.5109738"
                           y3="5.49874"
                           yFract="0.75922979"
                           z3="5.41636"
                           zFract="0.74785531"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4148"
                           xFract="0.74763991"
                           y3="3.66155"
                           yFract="0.5055627"
                           z3="5.50906"
                           zFract="0.76065471"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47904"
                           xFract="0.75650975"
                           y3="5.43372"
                           yFract="0.75025226"
                           z3="3.68147"
                           zFract="0.50831312"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;s5;;s3s7;s2;;s4s8s10;;s6;s12;s8s12s14;s10s11s14s15;s3s4;s3s4s8s11s17;;s2s9s17s18;s3s7s8s18;s7s8s15s21;s5s6s21s22;s2s5s6s13s23;s4s11s18s20;s11s16s19s25;s2s9s13s20s24;s1;s8s11s15s18s22s24s26s27;s12s16s28s29;s6s13s22s24s28s29s30;s13s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.800">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15114"
                           xFract="0.9873823"
                           y3="7.16052"
                           yFract="0.98867743"
                           z3="7.2161"
                           zFract="0.99635155"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08907"
                           xFract="0.97881208"
                           y3="1.70274"
                           yFract="0.23510312"
                           z3="1.78081"
                           zFract="0.24588251"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89787"
                           xFract="0.26204539"
                           y3="0.01339"
                           yFract="0.0018488"
                           z3="1.82608"
                           zFract="0.2521331"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70985"
                           xFract="0.23608482"
                           y3="1.81048"
                           yFract="0.24997915"
                           z3="0.07251"
                           zFract="0.0100117"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21238"
                           xFract="0.99583792"
                           y3="0.00368"
                           yFract="0.00050811"
                           z3="3.72596"
                           zFract="0.51445601"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1130"
                           xFract="0.98211618"
                           y3="1.86538"
                           yFract="0.25755938"
                           z3="5.50101"
                           zFract="0.75954322"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.91651"
                           xFract="0.26461907"
                           y3="0.07956"
                           yFract="0.01098512"
                           z3="5.45781"
                           zFract="0.75357845"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7398"
                           xFract="0.24022012"
                           y3="1.76848"
                           yFract="0.24418007"
                           z3="3.52724"
                           zFract="0.48701806"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20916"
                           xFract="0.99539332"
                           y3="3.53443"
                           yFract="0.48801081"
                           z3="0.05013"
                           zFract="0.00692162"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10702"
                           xFract="0.01477662"
                           y3="5.57563"
                           yFract="0.76984626"
                           z3="1.79432"
                           zFract="0.24774788"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69132"
                           xFract="0.23352632"
                           y3="3.66766"
                           yFract="0.50640633"
                           z3="1.84618"
                           zFract="0.25490837"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91227"
                           xFract="0.26403364"
                           y3="5.47731"
                           yFract="0.75627088"
                           z3="7.07208"
                           zFract="0.97646622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00895"
                           xFract="0.00123576"
                           y3="3.73679"
                           yFract="0.51595135"
                           z3="3.63666"
                           zFract="0.50212605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10539"
                           xFract="0.01455156"
                           y3="5.35572"
                           yFract="0.73948253"
                           z3="5.49409"
                           zFract="0.75858775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73585"
                           xFract="0.23967473"
                           y3="3.50557"
                           yFract="0.48402601"
                           z3="5.38125"
                           zFract="0.74300755"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81785"
                           xFract="0.25099675"
                           y3="5.43833"
                           yFract="0.75088878"
                           z3="3.70573"
                           zFract="0.51166278"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64267"
                           xFract="0.50295588"
                           y3="0.11844"
                           yFract="0.01635341"
                           z3="0.02964"
                           zFract="0.0040925"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52355"
                           xFract="0.48650857"
                           y3="1.81526"
                           yFract="0.25063914"
                           z3="1.76648"
                           zFract="0.24390392"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38013"
                           xFract="0.74285291"
                           y3="7.2304"
                           yFract="0.998326"
                           z3="1.74957"
                           zFract="0.2415691"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34704"
                           xFract="0.73828406"
                           y3="1.76605"
                           yFract="0.24384455"
                           z3="0.00519"
                           zFract="0.0007166"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67717"
                           xFract="0.50771941"
                           y3="0.03096"
                           yFract="0.00427475"
                           z3="3.58071"
                           zFract="0.49440085"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60094"
                           xFract="0.49719407"
                           y3="1.72873"
                           yFract="0.23869165"
                           z3="5.37635"
                           zFract="0.74233099"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43628"
                           xFract="0.75060573"
                           y3="0.06921"
                           yFract="0.00955606"
                           z3="5.47784"
                           zFract="0.75634406"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.62763"
                           xFract="0.77702608"
                           y3="1.90369"
                           yFract="0.26284897"
                           z3="3.56444"
                           zFract="0.49215439"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56437"
                           xFract="0.49214473"
                           y3="3.52393"
                           yFract="0.48656104"
                           z3="0.03222"
                           zFract="0.00444873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49548"
                           xFract="0.48263285"
                           y3="5.37495"
                           yFract="0.74213769"
                           z3="1.77149"
                           zFract="0.24459567"/>
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                           id="a27"
                           x3="5.68492"
                           xFract="0.7849363"
                           y3="3.62044"
                           yFract="0.4998865"
                           z3="1.81539"
                           zFract="0.25065709"/>
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                           id="a28"
                           x3="5.43901"
                           xFract="0.75098267"
                           y3="5.42274"
                           yFract="0.74873621"
                           z3="7.17247"
                           zFract="0.99032741"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6948"
                           xFract="0.51015364"
                           y3="3.50887"
                           yFract="0.48448165"
                           z3="3.59957"
                           zFract="0.49700491"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69653"
                           xFract="0.51039251"
                           y3="5.48863"
                           yFract="0.75783387"
                           z3="5.41372"
                           zFract="0.74749079"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42042"
                           xFract="0.74841588"
                           y3="3.65392"
                           yFract="0.5045092"
                           z3="5.51107"
                           zFract="0.76093224"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47453"
                           xFract="0.75588704"
                           y3="5.44346"
                           yFract="0.7515971"
                           z3="3.68377"
                           zFract="0.50863069"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;s5;;s3s7;s2;;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;s3s4;s3s4s8s11s17;;s2s9s17s18;s3s7s8s18;s7s8s15s21;s5s6s21s22;s2s5s6s23;s4s11s18s20;s11s16s19s25;s2s9s20s24;s1;s8s11s15s18s22s24s26s27;s12s16s28s29;s6s22s24s28s29s30;s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.801">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.15882"
                           xFract="0.9884427"
                           y3="7.16004"
                           yFract="0.98861115"
                           z3="7.22214"
                           zFract="0.99718551"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.08875"
                           xFract="0.9787679"
                           y3="1.70645"
                           yFract="0.23561537"
                           z3="1.76951"
                           zFract="0.24432228"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89737"
                           xFract="0.26197635"
                           y3="0.00724"
                           yFract="0.00099965"
                           z3="1.82267"
                           zFract="0.25166227"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70654"
                           xFract="0.2356278"
                           y3="1.8090"
                           yFract="0.2497748"
                           z3="0.06513"
                           zFract="0.00899272"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21824"
                           xFract="0.99664703"
                           y3="0.00344"
                           yFract="0.00047497"
                           z3="3.71275"
                           zFract="0.51263206"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.12061"
                           xFract="0.98316692"
                           y3="1.86741"
                           yFract="0.25783967"
                           z3="5.49951"
                           zFract="0.75933611"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.91137"
                           xFract="0.26390938"
                           y3="0.07215"
                           yFract="0.009962"
                           z3="5.46001"
                           zFract="0.75388221"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74147"
                           xFract="0.2404507"
                           y3="1.78595"
                           yFract="0.24659221"
                           z3="3.5288"
                           zFract="0.48723346"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20662"
                           xFract="0.99504261"
                           y3="3.53458"
                           yFract="0.48803152"
                           z3="0.05198"
                           zFract="0.00717706"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11452"
                           xFract="0.01581217"
                           y3="5.58791"
                           yFract="0.7715418"
                           z3="1.79168"
                           zFract="0.24738337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68985"
                           xFract="0.23332336"
                           y3="3.65868"
                           yFract="0.50516643"
                           z3="1.84121"
                           zFract="0.25422215"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91467"
                           xFract="0.26436502"
                           y3="5.47951"
                           yFract="0.75657464"
                           z3="7.08211"
                           zFract="0.97785109"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01854"
                           xFract="0.00255988"
                           y3="3.73178"
                           yFract="0.5152596"
                           z3="3.63678"
                           zFract="0.50214262"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10409"
                           xFract="0.01437206"
                           y3="5.36435"
                           yFract="0.74067411"
                           z3="5.48879"
                           zFract="0.75785596"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73474"
                           xFract="0.23952147"
                           y3="3.50663"
                           yFract="0.48417237"
                           z3="5.38406"
                           zFract="0.74339553"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80938"
                           xFract="0.24982727"
                           y3="5.43376"
                           yFract="0.75025778"
                           z3="3.70392"
                           zFract="0.51141287"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6401"
                           xFract="0.50260103"
                           y3="0.1124"
                           yFract="0.01551945"
                           z3="0.03605"
                           zFract="0.00497755"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53362"
                           xFract="0.48789897"
                           y3="1.81065"
                           yFract="0.25000262"
                           z3="1.76346"
                           zFract="0.24348694"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37785"
                           xFract="0.7425381"
                           y3="7.23202"
                           yFract="0.99854968"
                           z3="1.74519"
                           zFract="0.24096434"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33295"
                           xFract="0.7363386"
                           y3="1.76846"
                           yFract="0.24417731"
                           z3="0.0076"
                           zFract="0.00104936"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68519"
                           xFract="0.50882676"
                           y3="0.03402"
                           yFract="0.00469726"
                           z3="3.57659"
                           zFract="0.49383198"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59682"
                           xFract="0.49662521"
                           y3="1.73356"
                           yFract="0.23935854"
                           z3="5.37376"
                           zFract="0.74197338"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43116"
                           xFract="0.74989879"
                           y3="0.07244"
                           yFract="0.01000204"
                           z3="5.48421"
                           zFract="0.75722359"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.62393"
                           xFract="0.7765152"
                           y3="1.89953"
                           yFract="0.26227459"
                           z3="3.57369"
                           zFract="0.49343157"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57054"
                           xFract="0.49299664"
                           y3="3.52774"
                           yFract="0.4870871"
                           z3="0.04176"
                           zFract="0.00576595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.49908"
                           xFract="0.48312991"
                           y3="5.3778"
                           yFract="0.74253119"
                           z3="1.77745"
                           zFract="0.24541859"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.68233"
                           xFract="0.78457869"
                           y3="3.62358"
                           yFract="0.50032005"
                           z3="1.81331"
                           zFract="0.2503699"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44187"
                           xFract="0.75137756"
                           y3="5.4147"
                           yFract="0.7476261"
                           z3="7.17824"
                           zFract="0.99112409"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68434"
                           xFract="0.50870939"
                           y3="3.50199"
                           yFract="0.48353171"
                           z3="3.59659"
                           zFract="0.49659345"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69216"
                           xFract="0.50978913"
                           y3="5.47844"
                           yFract="0.7564269"
                           z3="5.41101"
                           zFract="0.74711661"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42552"
                           xFract="0.74912006"
                           y3="3.64621"
                           yFract="0.50344466"
                           z3="5.51247"
                           zFract="0.76112554"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46986"
                           xFract="0.75524223"
                           y3="5.45291"
                           yFract="0.75290189"
                           z3="3.68543"
                           zFract="0.50885989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;s5;;s3s7;s2;;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;s3s4;s3s4s8s11s17;;s2s9s17s18;s3s7s8s18;s7s8s15s21;s5s6s21s22;s2s5s6s23;s4s11s18s20;s11s16s19s25;s2s9s20s24;s1;s8s11s15s18s22s24s26s27;s12s16s28s29;s6s22s24s28s29s30;s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.802">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16714"
                           xFract="0.98959147"
                           y3="7.16028"
                           yFract="0.98864429"
                           z3="7.22771"
                           zFract="0.99795458"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.09019"
                           xFract="0.97896672"
                           y3="1.70976"
                           yFract="0.2360724"
                           z3="1.75841"
                           zFract="0.24278967"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89611"
                           xFract="0.26180238"
                           y3="0.00111"
                           yFract="0.00015326"
                           z3="1.81928"
                           zFract="0.2511942"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70356"
                           xFract="0.23521634"
                           y3="1.80734"
                           yFract="0.2495456"
                           z3="0.05763"
                           zFract="0.00795717"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22421"
                           xFract="0.99747132"
                           y3="0.00307"
                           yFract="0.00042389"
                           z3="3.69981"
                           zFract="0.51084539"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1289"
                           xFract="0.98431155"
                           y3="1.86882"
                           yFract="0.25803435"
                           z3="5.4978"
                           zFract="0.7591"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.90533"
                           xFract="0.26307541"
                           y3="0.06479"
                           yFract="0.00894578"
                           z3="5.46173"
                           zFract="0.7541197"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74304"
                           xFract="0.24066748"
                           y3="1.80296"
                           yFract="0.24894084"
                           z3="3.53083"
                           zFract="0.48751375"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20478"
                           xFract="0.99478856"
                           y3="3.53563"
                           yFract="0.4881765"
                           z3="0.05312"
                           zFract="0.00733446"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12121"
                           xFract="0.01673588"
                           y3="5.5991"
                           yFract="0.77308684"
                           z3="1.7893"
                           zFract="0.24705476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68894"
                           xFract="0.23319771"
                           y3="3.64981"
                           yFract="0.50394172"
                           z3="1.83617"
                           zFract="0.25352626"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91665"
                           xFract="0.26463841"
                           y3="5.48115"
                           yFract="0.75680108"
                           z3="7.09282"
                           zFract="0.97932986"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0278"
                           xFract="0.00383844"
                           y3="3.72651"
                           yFract="0.51453195"
                           z3="3.63702"
                           zFract="0.50217576"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.10205"
                           xFract="0.01409039"
                           y3="5.37321"
                           yFract="0.74189744"
                           z3="5.48356"
                           zFract="0.75713384"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73462"
                           xFract="0.2395049"
                           y3="3.50782"
                           yFract="0.48433668"
                           z3="5.38717"
                           zFract="0.74382494"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80179"
                           xFract="0.24877929"
                           y3="5.42958"
                           yFract="0.74968064"
                           z3="3.7019"
                           zFract="0.51113396"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63707"
                           xFract="0.50218266"
                           y3="0.10534"
                           yFract="0.01454465"
                           z3="0.0418"
                           zFract="0.00577147"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54407"
                           xFract="0.48934184"
                           y3="1.80675"
                           yFract="0.24946414"
                           z3="1.76136"
                           zFract="0.24319698"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37562"
                           xFract="0.74223019"
                           y3="7.23295"
                           yFract="0.99867809"
                           z3="1.74173"
                           zFract="0.2404866"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31992"
                           xFract="0.73453951"
                           y3="1.77164"
                           yFract="0.24461638"
                           z3="0.00997"
                           zFract="0.00137659"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69292"
                           xFract="0.50989406"
                           y3="0.0368"
                           yFract="0.0050811"
                           z3="3.5727"
                           zFract="0.49329488"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59318"
                           xFract="0.49612262"
                           y3="1.73932"
                           yFract="0.24015385"
                           z3="5.37133"
                           zFract="0.74163786"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42614"
                           xFract="0.74920566"
                           y3="0.07493"
                           yFract="0.01034584"
                           z3="5.48965"
                           zFract="0.75797471"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.61873"
                           xFract="0.77579722"
                           y3="1.8950"
                           yFract="0.26164912"
                           z3="3.58331"
                           zFract="0.49475984"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57655"
                           xFract="0.49382646"
                           y3="3.5321"
                           yFract="0.4876891"
                           z3="0.05054"
                           zFract="0.00697823"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.50357"
                           xFract="0.48374986"
                           y3="5.38043"
                           yFract="0.74289433"
                           z3="1.78349"
                           zFract="0.24625255"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.67769"
                           xFract="0.78393803"
                           y3="3.62755"
                           yFract="0.50086821"
                           z3="1.81141"
                           zFract="0.25010756"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44425"
                           xFract="0.75170617"
                           y3="5.40683"
                           yFract="0.74653947"
                           z3="7.18464"
                           zFract="0.99200776"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67404"
                           xFract="0.50728724"
                           y3="3.49607"
                           yFract="0.48271431"
                           z3="3.59369"
                           zFract="0.49619304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68765"
                           xFract="0.50916642"
                           y3="5.46822"
                           yFract="0.75501579"
                           z3="5.40826"
                           zFract="0.74673691"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43007"
                           xFract="0.74974829"
                           y3="3.63851"
                           yFract="0.50238149"
                           z3="5.51324"
                           zFract="0.76123186"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46509"
                           xFract="0.75458362"
                           y3="5.46197"
                           yFract="0.75415283"
                           z3="3.68649"
                           zFract="0.50900625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;s5;;s3s7;s2;;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;s3s4;s3s4s8s11s17;;s2s9s17s18;s3s7s8s18;s7s8s15s21;s5s6s21s22;s2s5s6s21s23;s4s11s18s20;s11s16s19s25;s2s9s20s24;s1;s8s11s15s18s22s24s26s27;s12s16s28s29;s6s22s24s28s29s30;s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.803">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17597"
                           xFract="0.99081066"
                           y3="7.16124"
                           yFract="0.98877684"
                           z3="7.23272"
                           zFract="0.99864633"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.09321"
                           xFract="0.97938371"
                           y3="1.71266"
                           yFract="0.23647281"
                           z3="1.74768"
                           zFract="0.24130814"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8942"
                           xFract="0.26153866"
                           y3="7.23768"
                           yFract="0.99933117"
                           z3="1.81598"
                           zFract="0.25073855"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70099"
                           xFract="0.23486149"
                           y3="1.80554"
                           yFract="0.24929707"
                           z3="0.05007"
                           zFract="0.00691334"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23023"
                           xFract="0.99830253"
                           y3="0.00263"
                           yFract="0.00036313"
                           z3="3.68723"
                           zFract="0.50910843"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13778"
                           xFract="0.98553764"
                           y3="1.86954"
                           yFract="0.25813377"
                           z3="5.49592"
                           zFract="0.75884043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8985"
                           xFract="0.26213237"
                           y3="0.05753"
                           yFract="0.00794336"
                           z3="5.46294"
                           zFract="0.75428677"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74448"
                           xFract="0.24086631"
                           y3="1.81931"
                           yFract="0.25119834"
                           z3="3.53324"
                           zFract="0.4878465"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2036"
                           xFract="0.99462563"
                           y3="3.53755"
                           yFract="0.4884416"
                           z3="0.05357"
                           zFract="0.00739659"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12702"
                           xFract="0.01753808"
                           y3="5.60904"
                           yFract="0.77445929"
                           z3="1.7872"
                           zFract="0.2467648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6886"
                           xFract="0.23315076"
                           y3="3.64113"
                           yFract="0.50274324"
                           z3="1.83104"
                           zFract="0.25281794"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91818"
                           xFract="0.26484966"
                           y3="5.48222"
                           yFract="0.75694882"
                           z3="7.10406"
                           zFract="0.9808818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03654"
                           xFract="0.0050452"
                           y3="3.72105"
                           yFract="0.51377807"
                           z3="3.63731"
                           zFract="0.5022158"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0993"
                           xFract="0.01371069"
                           y3="5.38222"
                           yFract="0.74314148"
                           z3="5.47846"
                           zFract="0.75642966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73547"
                           xFract="0.23962226"
                           y3="3.50919"
                           yFract="0.48452584"
                           z3="5.39059"
                           zFract="0.74429715"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79514"
                           xFract="0.2478611"
                           y3="5.4258"
                           yFract="0.74915872"
                           z3="3.69967"
                           zFract="0.51082606"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63361"
                           xFract="0.50170493"
                           y3="0.09732"
                           yFract="0.0134373"
                           z3="0.04682"
                           zFract="0.0064646"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55475"
                           xFract="0.49081646"
                           y3="1.80352"
                           yFract="0.24901816"
                           z3="1.76017"
                           zFract="0.24303268"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37353"
                           xFract="0.74194162"
                           y3="7.2332"
                           yFract="0.9987126"
                           z3="1.73915"
                           zFract="0.24013037"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.30807"
                           xFract="0.73290334"
                           y3="1.77552"
                           yFract="0.2451521"
                           z3="0.01223"
                           zFract="0.00168864"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70025"
                           xFract="0.51090614"
                           y3="0.03933"
                           yFract="0.00543043"
                           z3="3.56908"
                           zFract="0.49279505"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58999"
                           xFract="0.49568217"
                           y3="1.74588"
                           yFract="0.24105961"
                           z3="5.36909"
                           zFract="0.74132858"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42128"
                           xFract="0.74853463"
                           y3="0.0767"
                           yFract="0.01059023"
                           z3="5.49422"
                           zFract="0.7586057"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.6122"
                           xFract="0.7748956"
                           y3="1.89014"
                           yFract="0.26097808"
                           z3="3.59314"
                           zFract="0.4961171"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58235"
                           xFract="0.49462729"
                           y3="3.53699"
                           yFract="0.48836428"
                           z3="0.05856"
                           zFract="0.00808558"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.5089"
                           xFract="0.4844858"
                           y3="5.3828"
                           yFract="0.74322156"
                           z3="1.78961"
                           zFract="0.24709756"/>
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                           id="a27"
                           x3="5.67117"
                           xFract="0.78303779"
                           y3="3.6323"
                           yFract="0.50152405"
                           z3="1.80981"
                           zFract="0.24988664"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44618"
                           xFract="0.75197265"
                           y3="5.39922"
                           yFract="0.74548873"
                           z3="7.19155"
                           zFract="0.99296185"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66399"
                           xFract="0.5058996"
                           y3="3.49115"
                           yFract="0.48203499"
                           z3="3.59087"
                           zFract="0.49580367"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68303"
                           xFract="0.50852852"
                           y3="5.4580"
                           yFract="0.75360468"
                           z3="5.40552"
                           zFract="0.74635859"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43406"
                           xFract="0.75029921"
                           y3="3.6309"
                           yFract="0.50133075"
                           z3="5.51337"
                           zFract="0.76124981"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46032"
                           xFract="0.75392501"
                           y3="5.47055"
                           yFract="0.7553375"
                           z3="3.68696"
                           zFract="0.50907115"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;;s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s4;s4s8s11s17;;s2s9s17s18;s7s8s18;s7s8s15s21;s5s6s21s22;s2s5s6s21s23;s4s11s18s20;s3s11s16s19s25;s2s9s20s24;s1;s8s11s15s18s22s24s26s27;s12s16s28s29;s6s22s24s28s29s30;s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.804">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18517"
                           xFract="0.99208094"
                           y3="7.16289"
                           yFract="0.98900466"
                           z3="7.23708"
                           zFract="0.99924833"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.0976"
                           xFract="0.97998985"
                           y3="1.71521"
                           yFract="0.2368249"
                           z3="1.73745"
                           zFract="0.23989565"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89175"
                           xFract="0.26120038"
                           y3="7.23208"
                           yFract="0.99855796"
                           z3="1.81286"
                           zFract="0.25030777"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69891"
                           xFract="0.2345743"
                           y3="1.80361"
                           yFract="0.24903059"
                           z3="0.04251"
                           zFract="0.0058695"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23624"
                           xFract="0.99913235"
                           y3="0.00221"
                           yFract="0.00030514"
                           z3="3.67506"
                           zFract="0.50742807"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14712"
                           xFract="0.98682724"
                           y3="1.86954"
                           yFract="0.25813377"
                           z3="5.49389"
                           zFract="0.75856014"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89105"
                           xFract="0.26110373"
                           y3="0.05045"
                           yFract="0.0069658"
                           z3="5.46362"
                           zFract="0.75438066"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74581"
                           xFract="0.24104994"
                           y3="1.8348"
                           yFract="0.2533371"
                           z3="3.53596"
                           zFract="0.48822206"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20307"
                           xFract="0.99455245"
                           y3="3.54032"
                           yFract="0.48882406"
                           z3="0.05332"
                           zFract="0.00736207"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13192"
                           xFract="0.01821464"
                           y3="5.61759"
                           yFract="0.77563982"
                           z3="1.78542"
                           zFract="0.24651903"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68881"
                           xFract="0.23317976"
                           y3="3.63271"
                           yFract="0.50158066"
                           z3="1.82581"
                           zFract="0.25209582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91925"
                           xFract="0.2649974"
                           y3="5.48267"
                           yFract="0.75701095"
                           z3="7.11574"
                           zFract="0.9824945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04463"
                           xFract="0.00616222"
                           y3="3.71543"
                           yFract="0.5130021"
                           z3="3.63762"
                           zFract="0.5022586"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.09587"
                           xFract="0.0132371"
                           y3="5.39133"
                           yFract="0.74439933"
                           z3="5.47355"
                           zFract="0.75575172"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73725"
                           xFract="0.23986803"
                           y3="3.51082"
                           yFract="0.4847509"
                           z3="5.39437"
                           zFract="0.74481907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78948"
                           xFract="0.24707961"
                           y3="5.42244"
                           yFract="0.74869479"
                           z3="3.69724"
                           zFract="0.51049054"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62973"
                           xFract="0.50116921"
                           y3="0.08844"
                           yFract="0.01221121"
                           z3="0.05105"
                           zFract="0.00704865"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56551"
                           xFract="0.49230213"
                           y3="1.80094"
                           yFract="0.24866193"
                           z3="1.75989"
                           zFract="0.24299402"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37165"
                           xFract="0.74168204"
                           y3="7.23283"
                           yFract="0.99866152"
                           z3="1.73743"
                           zFract="0.23989289"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29745"
                           xFract="0.731437"
                           y3="1.78001"
                           yFract="0.24577205"
                           z3="0.01432"
                           zFract="0.00197721"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70709"
                           xFract="0.51185056"
                           y3="0.04162"
                           yFract="0.00574662"
                           z3="3.56581"
                           zFract="0.49234355"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58718"
                           xFract="0.49529418"
                           y3="1.7531"
                           yFract="0.2420565"
                           z3="5.36711"
                           zFract="0.74105519"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41665"
                           xFract="0.74789535"
                           y3="0.07776"
                           yFract="0.01073659"
                           z3="5.49797"
                           zFract="0.75912348"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.60454"
                           xFract="0.77383796"
                           y3="1.88501"
                           yFract="0.26026976"
                           z3="3.60302"
                           zFract="0.49748126"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58789"
                           xFract="0.49539221"
                           y3="3.54238"
                           yFract="0.48910849"
                           z3="0.0658"
                           zFract="0.00908523"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.51498"
                           xFract="0.48532528"
                           y3="5.3849"
                           yFract="0.74351152"
                           z3="1.79582"
                           zFract="0.24795499"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.66291"
                           xFract="0.78189731"
                           y3="3.63774"
                           yFract="0.50227517"
                           z3="1.8086"
                           zFract="0.24971957"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44768"
                           xFract="0.75217976"
                           y3="5.39191"
                           yFract="0.74447941"
                           z3="7.19887"
                           zFract="0.99397254"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65426"
                           xFract="0.50455615"
                           y3="3.48725"
                           yFract="0.48149651"
                           z3="3.58813"
                           zFract="0.49542535"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67833"
                           xFract="0.50787957"
                           y3="5.44783"
                           yFract="0.75220048"
                           z3="5.4028"
                           zFract="0.74598303"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43749"
                           xFract="0.7507728"
                           y3="3.62347"
                           yFract="0.50030487"
                           z3="5.51285"
                           zFract="0.76117801"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45562"
                           xFract="0.75327607"
                           y3="5.47856"
                           yFract="0.75644347"
                           z3="3.68688"
                           zFract="0.5090601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;;s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s4;s4s8s11s17;;s2s9s17s18;s7s8s18;s7s8s15s21;s5s6s21s22;s2s5s6s21s22s23;s4s11s18s20;s3s11s16s19s25;s2s9s20s24;s1;s8s11s15s16s18s22s24s26s27;s12s16s28s29;s6s22s24s28s29s30;s19s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.805">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19459"
                           xFract="0.99338159"
                           y3="7.16522"
                           yFract="0.98932637"
                           z3="7.24073"
                           zFract="0.9997523"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.10318"
                           xFract="0.9807603"
                           y3="1.71744"
                           yFract="0.2371328"
                           z3="1.72786"
                           zFract="0.23857153"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88887"
                           xFract="0.26080273"
                           y3="7.22697"
                           yFract="0.99785241"
                           z3="1.80999"
                           zFract="0.24991149"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69739"
                           xFract="0.23436443"
                           y3="1.80156"
                           yFract="0.24874754"
                           z3="0.03499"
                           zFract="0.00483119"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24221"
                           xFract="0.99995664"
                           y3="0.00189"
                           yFract="0.00026096"
                           z3="3.66337"
                           zFract="0.505814"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15683"
                           xFract="0.98816794"
                           y3="1.8688"
                           yFract="0.25803159"
                           z3="5.49174"
                           zFract="0.75826328"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88311"
                           xFract="0.26000742"
                           y3="0.04357"
                           yFract="0.00601586"
                           z3="5.46376"
                           zFract="0.75439999"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74704"
                           xFract="0.24121977"
                           y3="1.84929"
                           yFract="0.25533778"
                           z3="3.53892"
                           zFract="0.48863076"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20314"
                           xFract="0.99456212"
                           y3="3.54391"
                           yFract="0.48931975"
                           z3="0.05239"
                           zFract="0.00723367"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13585"
                           xFract="0.01875727"
                           y3="5.62463"
                           yFract="0.77661186"
                           z3="1.78397"
                           zFract="0.24631882"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68956"
                           xFract="0.23328331"
                           y3="3.62464"
                           yFract="0.50046641"
                           z3="1.82047"
                           zFract="0.2513585"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91986"
                           xFract="0.26508162"
                           y3="5.4825"
                           yFract="0.75698748"
                           z3="7.12774"
                           zFract="0.98415138"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05193"
                           xFract="0.00717015"
                           y3="3.7097"
                           yFract="0.51221094"
                           z3="3.6379"
                           zFract="0.50229727"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.09182"
                           xFract="0.0126779"
                           y3="5.40046"
                           yFract="0.74565994"
                           z3="5.46886"
                           zFract="0.75510416"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73991"
                           xFract="0.24023531"
                           y3="3.51278"
                           yFract="0.48502152"
                           z3="5.39854"
                           zFract="0.74539484"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78482"
                           xFract="0.24643619"
                           y3="5.41951"
                           yFract="0.74829024"
                           z3="3.69461"
                           zFract="0.51012741"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6255"
                           xFract="0.50058516"
                           y3="0.07877"
                           yFract="0.01087604"
                           z3="0.05442"
                           zFract="0.00751396"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57621"
                           xFract="0.49377952"
                           y3="1.79897"
                           yFract="0.24838993"
                           z3="1.7605"
                           zFract="0.24307824"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37003"
                           xFract="0.74145836"
                           y3="7.23187"
                           yFract="0.99852897"
                           z3="1.7365"
                           zFract="0.23976448"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.28813"
                           xFract="0.73015015"
                           y3="1.78503"
                           yFract="0.24646518"
                           z3="0.01618"
                           zFract="0.00223403"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71335"
                           xFract="0.5127149"
                           y3="0.04369"
                           yFract="0.00603243"
                           z3="3.56293"
                           zFract="0.4919459"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5847"
                           xFract="0.49495176"
                           y3="1.76083"
                           yFract="0.24312381"
                           z3="5.36541"
                           zFract="0.74082047"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41228"
                           xFract="0.74729197"
                           y3="0.07814"
                           yFract="0.01078906"
                           z3="5.50095"
                           zFract="0.75953494"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.59592"
                           xFract="0.77264777"
                           y3="1.87968"
                           yFract="0.25953383"
                           z3="3.61279"
                           zFract="0.49883024"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59311"
                           xFract="0.49611296"
                           y3="3.54825"
                           yFract="0.48991898"
                           z3="0.07227"
                           zFract="0.00997857"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.52177"
                           xFract="0.4862628"
                           y3="5.38668"
                           yFract="0.74375729"
                           z3="1.80214"
                           zFract="0.24882762"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.6531"
                           xFract="0.78054281"
                           y3="3.64375"
                           yFract="0.50310499"
                           z3="1.80785"
                           zFract="0.24961602"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44876"
                           xFract="0.75232888"
                           y3="5.38498"
                           yFract="0.74352256"
                           z3="7.2065"
                           zFract="0.99502604"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64491"
                           xFract="0.50326516"
                           y3="3.48439"
                           yFract="0.48110162"
                           z3="3.58547"
                           zFract="0.49505808"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67356"
                           xFract="0.50722096"
                           y3="5.43774"
                           yFract="0.75080732"
                           z3="5.40016"
                           zFract="0.74561852"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44039"
                           xFract="0.75117321"
                           y3="3.61628"
                           yFract="0.49931212"
                           z3="5.51168"
                           zFract="0.76101646"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45105"
                           xFract="0.75264507"
                           y3="5.48594"
                           yFract="0.75746245"
                           z3="3.68627"
                           zFract="0.50897588"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s5;;s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s4;s4s8s11s17;;s2s9s17s18;s7s8s18;s7s8s15s21;s5s6s21s22;s2s5s6s21s22s23;s4s11s18s20;s3s11s16s19s25;s2s9s20s24;s1;s8s11s15s16s18s22s24s26s27;s12s16s28s29;s6s22s24s28s29s30;s19s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.806">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20412"
                           xFract="0.99469743"
                           y3="7.16819"
                           yFract="0.98973645"
                           z3="0.0011"
                           zFract="0.00015188"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.10975"
                           xFract="0.98166744"
                           y3="1.71942"
                           yFract="0.23740619"
                           z3="1.71902"
                           zFract="0.23735096"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88568"
                           xFract="0.26036227"
                           y3="7.22246"
                           yFract="0.9972297"
                           z3="1.80741"
                           zFract="0.24955527"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69651"
                           xFract="0.23424292"
                           y3="1.79941"
                           yFract="0.24845068"
                           z3="0.02756"
                           zFract="0.0038053"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00556"
                           xFract="0.00076769"
                           y3="0.00172"
                           yFract="0.00023749"
                           z3="3.6522"
                           zFract="0.50427172"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16681"
                           xFract="0.98954591"
                           y3="1.8673"
                           yFract="0.25782448"
                           z3="5.48948"
                           zFract="0.75795123"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8748"
                           xFract="0.25886003"
                           y3="0.03694"
                           yFract="0.00510043"
                           z3="5.46336"
                           zFract="0.75434476"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74817"
                           xFract="0.2413758"
                           y3="1.86262"
                           yFract="0.2571783"
                           z3="3.54208"
                           zFract="0.48906707"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20377"
                           xFract="0.9946491"
                           y3="3.54826"
                           yFract="0.48992036"
                           z3="0.05081"
                           zFract="0.00701551"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13878"
                           xFract="0.01916183"
                           y3="5.63007"
                           yFract="0.77736297"
                           z3="1.78286"
                           zFract="0.24616556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69085"
                           xFract="0.23346143"
                           y3="3.61695"
                           yFract="0.49940463"
                           z3="1.81502"
                           zFract="0.250606"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.9200"
                           xFract="0.26510095"
                           y3="5.48169"
                           yFract="0.75687564"
                           z3="7.13994"
                           zFract="0.98583588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05832"
                           xFract="0.00805244"
                           y3="3.70391"
                           yFract="0.51141149"
                           z3="3.63811"
                           zFract="0.50232626"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.08716"
                           xFract="0.01203448"
                           y3="5.40957"
                           yFract="0.74691779"
                           z3="5.46443"
                           zFract="0.75449249"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7434"
                           xFract="0.24071719"
                           y3="3.51513"
                           yFract="0.48534599"
                           z3="5.4031"
                           zFract="0.74602445"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78119"
                           xFract="0.24593498"
                           y3="5.41698"
                           yFract="0.74794091"
                           z3="3.69178"
                           zFract="0.50973666"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62096"
                           xFract="0.4999583"
                           y3="0.06845"
                           yFract="0.00945113"
                           z3="0.05692"
                           zFract="0.00785914"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58675"
                           xFract="0.49523481"
                           y3="1.79755"
                           yFract="0.24819386"
                           z3="1.76195"
                           zFract="0.24327845"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36876"
                           xFract="0.74128301"
                           y3="7.23039"
                           yFract="0.99832462"
                           z3="1.73629"
                           zFract="0.23973548"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.28015"
                           xFract="0.72904833"
                           y3="1.79046"
                           yFract="0.24721492"
                           z3="0.01777"
                           zFract="0.00245356"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71895"
                           xFract="0.51348812"
                           y3="0.04556"
                           yFract="0.00629062"
                           z3="3.56047"
                           zFract="0.49160624"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58251"
                           xFract="0.49464938"
                           y3="1.76894"
                           yFract="0.24424358"
                           z3="5.36405"
                           zFract="0.74063269"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4082"
                           xFract="0.74672863"
                           y3="0.07786"
                           yFract="0.0107504"
                           z3="5.50323"
                           zFract="0.75984974"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.5865"
                           xFract="0.77134712"
                           y3="1.87418"
                           yFract="0.25877443"
                           z3="3.62233"
                           zFract="0.50014746"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59799"
                           xFract="0.49678676"
                           y3="3.55456"
                           yFract="0.49079023"
                           z3="0.07798"
                           zFract="0.01076696"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.52919"
                           xFract="0.4872873"
                           y3="5.38815"
                           yFract="0.74396025"
                           z3="1.80857"
                           zFract="0.24971543"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.64191"
                           xFract="0.77899776"
                           y3="3.65024"
                           yFract="0.50400109"
                           z3="1.80762"
                           zFract="0.24958426"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44948"
                           xFract="0.7524283"
                           y3="5.37849"
                           yFract="0.74262647"
                           z3="7.21432"
                           zFract="0.99610578"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6360"
                           xFract="0.50203493"
                           y3="3.48259"
                           yFract="0.48085308"
                           z3="3.58289"
                           zFract="0.49470185"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66874"
                           xFract="0.50655545"
                           y3="5.42776"
                           yFract="0.74942934"
                           z3="5.3976"
                           zFract="0.74526505"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44276"
                           xFract="0.75150044"
                           y3="3.60939"
                           yFract="0.49836079"
                           z3="5.50989"
                           zFract="0.76076931"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44667"
                           xFract="0.75204031"
                           y3="5.49266"
                           yFract="0.75839031"
                           z3="3.68518"
                           zFract="0.50882538"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s5;s5s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s4;s4s8s11s17;s1;s2s9s17s18;s7s8s18;s7s8s15s21;s6s21s22;s2s6s21s22s23;s4s11s18s20;s3s11s16s19s25;s2s9s20s24s25;;s8s11s15s16s18s22s24s26s27;s12s16s28s29;s6s22s24s28s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.807">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21363"
                           xFract="0.99601051"
                           y3="7.17174"
                           yFract="0.99022661"
                           z3="0.0032"
                           zFract="0.00044183"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.11712"
                           xFract="0.98268504"
                           y3="1.72121"
                           yFract="0.23765334"
                           z3="1.71101"
                           zFract="0.23624499"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8823"
                           xFract="0.25989558"
                           y3="7.21867"
                           yFract="0.9967064"
                           z3="1.80518"
                           zFract="0.24924736"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69633"
                           xFract="0.23421807"
                           y3="1.79718"
                           yFract="0.24814277"
                           z3="0.02026"
                           zFract="0.00279737"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01132"
                           xFract="0.00156299"
                           y3="0.00176"
                           yFract="0.00024301"
                           z3="3.64157"
                           zFract="0.50280399"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17695"
                           xFract="0.99094597"
                           y3="1.86506"
                           yFract="0.2575152"
                           z3="5.48712"
                           zFract="0.75762538"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86624"
                           xFract="0.25767812"
                           y3="0.03058"
                           yFract="0.00422228"
                           z3="5.46241"
                           zFract="0.75421359"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7492"
                           xFract="0.24151801"
                           y3="1.8747"
                           yFract="0.25884623"
                           z3="3.54538"
                           zFract="0.48952271"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2049"
                           xFract="0.99480513"
                           y3="3.55335"
                           yFract="0.49062316"
                           z3="0.04864"
                           zFract="0.00671589"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14067"
                           xFract="0.01942279"
                           y3="5.63382"
                           yFract="0.77788075"
                           z3="1.78209"
                           zFract="0.24605925"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69265"
                           xFract="0.23370996"
                           y3="3.60971"
                           yFract="0.49840498"
                           z3="1.80944"
                           zFract="0.24983555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91967"
                           xFract="0.26505539"
                           y3="5.48023"
                           yFract="0.75667405"
                           z3="7.15226"
                           zFract="0.98753694"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06372"
                           xFract="0.00879804"
                           y3="3.69809"
                           yFract="0.5106079"
                           z3="3.63823"
                           zFract="0.50234283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.08196"
                           xFract="0.0113165"
                           y3="5.41858"
                           yFract="0.74816183"
                           z3="5.46029"
                           zFract="0.75392087"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74766"
                           xFract="0.24130538"
                           y3="3.51795"
                           yFract="0.48573536"
                           z3="5.40807"
                           zFract="0.74671068"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77857"
                           xFract="0.24557323"
                           y3="5.41486"
                           yFract="0.7476482"
                           z3="3.68877"
                           zFract="0.50932106"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61618"
                           xFract="0.49929831"
                           y3="0.05757"
                           yFract="0.00794889"
                           z3="0.05854"
                           zFract="0.00808282"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5970"
                           xFract="0.49665006"
                           y3="1.79665"
                           yFract="0.2480696"
                           z3="1.76422"
                           zFract="0.24359187"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36788"
                           xFract="0.74116151"
                           y3="7.22844"
                           yFract="0.99805537"
                           z3="1.73674"
                           zFract="0.23979762"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.27353"
                           xFract="0.72813428"
                           y3="1.79621"
                           yFract="0.24800884"
                           z3="0.01906"
                           zFract="0.00263168"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72381"
                           xFract="0.51415915"
                           y3="0.04724"
                           yFract="0.00652259"
                           z3="3.55849"
                           zFract="0.49133286"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58055"
                           xFract="0.49437876"
                           y3="1.77729"
                           yFract="0.24539649"
                           z3="5.36306"
                           zFract="0.74049599"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40444"
                           xFract="0.74620947"
                           y3="0.07696"
                           yFract="0.01062613"
                           z3="5.5049"
                           zFract="0.76008033"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.57645"
                           xFract="0.76995948"
                           y3="1.86857"
                           yFract="0.25799984"
                           z3="3.63153"
                           zFract="0.50141774"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60249"
                           xFract="0.49740809"
                           y3="3.56128"
                           yFract="0.49171808"
                           z3="0.08295"
                           zFract="0.01145319"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.53716"
                           xFract="0.48838775"
                           y3="5.3893"
                           yFract="0.74411904"
                           z3="1.81511"
                           zFract="0.25061843"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.62953"
                           xFract="0.77728841"
                           y3="3.65708"
                           yFract="0.50494551"
                           z3="1.80795"
                           zFract="0.24962983"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44985"
                           xFract="0.75247938"
                           y3="5.37248"
                           yFract="0.74179664"
                           z3="7.22224"
                           zFract="0.99719932"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62757"
                           xFract="0.50087097"
                           y3="3.48187"
                           yFract="0.48075367"
                           z3="3.58037"
                           zFract="0.4943539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66388"
                           xFract="0.50588441"
                           y3="5.41793"
                           yFract="0.74807208"
                           z3="5.39515"
                           zFract="0.74492677"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44464"
                           xFract="0.75176002"
                           y3="3.60286"
                           yFract="0.49745917"
                           z3="5.50748"
                           zFract="0.76043655"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44253"
                           xFract="0.75146869"
                           y3="5.49866"
                           yFract="0.75921875"
                           z3="3.68363"
                           zFract="0.50861136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s5;s5s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s4;s4s8s11s17;s1;s2s9s17s18;s7s18;s7s8s15s21;s6s21s22;s2s6s21s22s23;s4s11s18s20;s3s11s16s19s25;s2s9s20s24s25;;s8s11s15s16s18s22s24s26s27;s12s16s28s29;s6s22s24s28s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.808">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22303"
                           xFract="0.9973084"
                           y3="7.17583"
                           yFract="0.99079133"
                           z3="0.00451"
                           zFract="0.00062271"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.12513"
                           xFract="0.98379101"
                           y3="1.72286"
                           yFract="0.23788116"
                           z3="1.70389"
                           zFract="0.23526191"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87883"
                           xFract="0.25941647"
                           y3="7.21567"
                           yFract="0.99629218"
                           z3="1.80334"
                           zFract="0.24899331"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69691"
                           xFract="0.23429815"
                           y3="1.79489"
                           yFract="0.24782659"
                           z3="0.01313"
                           zFract="0.0018129"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0169"
                           xFract="0.00233344"
                           y3="0.00207"
                           yFract="0.00028581"
                           z3="3.6315"
                           zFract="0.5014136"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18717"
                           xFract="0.99235708"
                           y3="1.86209"
                           yFract="0.25710512"
                           z3="5.48466"
                           zFract="0.75728572"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85756"
                           xFract="0.25647965"
                           y3="0.02451"
                           yFract="0.00338418"
                           z3="5.46093"
                           zFract="0.75400924"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75014"
                           xFract="0.2416478"
                           y3="1.88542"
                           yFract="0.26032637"
                           z3="3.54879"
                           zFract="0.48999354"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20649"
                           xFract="0.99502466"
                           y3="3.55912"
                           yFract="0.49141984"
                           z3="0.04591"
                           zFract="0.00633895"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14152"
                           xFract="0.01954015"
                           y3="5.63585"
                           yFract="0.77816104"
                           z3="1.78166"
                           zFract="0.24599988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69494"
                           xFract="0.23402615"
                           y3="3.60294"
                           yFract="0.49747022"
                           z3="1.80374"
                           zFract="0.24904854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91886"
                           xFract="0.26494355"
                           y3="5.47812"
                           yFract="0.75638272"
                           z3="7.1646"
                           zFract="0.98924077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06806"
                           xFract="0.00939728"
                           y3="3.69228"
                           yFract="0.5098057"
                           z3="3.63823"
                           zFract="0.50234283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07624"
                           xFract="0.01052672"
                           y3="5.42745"
                           yFract="0.74938654"
                           z3="5.45644"
                           zFract="0.75338929"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75261"
                           xFract="0.24198884"
                           y3="3.52129"
                           yFract="0.48619652"
                           z3="5.41344"
                           zFract="0.74745213"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77696"
                           xFract="0.24535093"
                           y3="5.41312"
                           yFract="0.74740795"
                           z3="3.68557"
                           zFract="0.50887922"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61124"
                           xFract="0.49861623"
                           y3="0.04626"
                           yFract="0.00638728"
                           z3="0.05927"
                           zFract="0.00818361"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6069"
                           xFract="0.49801699"
                           y3="1.79621"
                           yFract="0.24800884"
                           z3="1.76725"
                           zFract="0.24401024"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36744"
                           xFract="0.74110075"
                           y3="7.2261"
                           yFract="0.99773228"
                           z3="1.73777"
                           zFract="0.23993983"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26827"
                           xFract="0.72740801"
                           y3="1.80218"
                           yFract="0.24883314"
                           z3="0.02002"
                           zFract="0.00276423"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72788"
                           xFract="0.51472111"
                           y3="0.04875"
                           yFract="0.00673108"
                           z3="3.55702"
                           zFract="0.49112989"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57879"
                           xFract="0.49413575"
                           y3="1.78576"
                           yFract="0.24656598"
                           z3="5.36246"
                           zFract="0.74041315"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4010"
                           xFract="0.7457345"
                           y3="0.07547"
                           yFract="0.0104204"
                           z3="5.50602"
                           zFract="0.76023497"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.5659"
                           xFract="0.7685028"
                           y3="1.86288"
                           yFract="0.2572142"
                           z3="3.64028"
                           zFract="0.50262588"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60657"
                           xFract="0.49797143"
                           y3="3.56838"
                           yFract="0.4926984"
                           z3="0.08718"
                           zFract="0.01203724"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.54561"
                           xFract="0.48955447"
                           y3="5.39012"
                           yFract="0.74423226"
                           z3="1.82176"
                           zFract="0.25153662"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.61613"
                           xFract="0.77543823"
                           y3="3.66416"
                           yFract="0.50592307"
                           z3="1.80886"
                           zFract="0.24975547"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4499"
                           xFract="0.75248629"
                           y3="5.3670"
                           yFract="0.74104"
                           z3="7.23016"
                           zFract="0.99829286"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61967"
                           xFract="0.49978019"
                           y3="3.48222"
                           yFract="0.480802"
                           z3="3.57793"
                           zFract="0.494017"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65901"
                           xFract="0.505212"
                           y3="5.40827"
                           yFract="0.74673829"
                           z3="5.39284"
                           zFract="0.74460782"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44605"
                           xFract="0.75195471"
                           y3="3.59673"
                           yFract="0.49661278"
                           z3="5.50448"
                           zFract="0.76002233"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43867"
                           xFract="0.75093572"
                           y3="5.50392"
                           yFract="0.75994501"
                           z3="3.68168"
                           zFract="0.50834212"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s5;s5s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s4;s4s8s11s17;s1;s2s9s17s18;s7s18;s7s8s15s21;s6s21s22;s2s6s21s22s23;s4s11s18s20;s3s11s16s19s25;s2s9s20s24s25;;s8s11s15s16s18s22s24s26s27;s12s15s16s28s29;s6s22s24s28s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.809">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23221"
                           xFract="0.99857591"
                           y3="7.1804"
                           yFract="0.99142233"
                           z3="0.00503"
                           zFract="0.00069451"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1336"
                           xFract="0.98496049"
                           y3="1.72445"
                           yFract="0.2381007"
                           z3="1.69773"
                           zFract="0.23441137"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87537"
                           xFract="0.25893873"
                           y3="7.21352"
                           yFract="0.99599532"
                           z3="1.80193"
                           zFract="0.24879862"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6983"
                           xFract="0.23449008"
                           y3="1.79256"
                           yFract="0.24750488"
                           z3="0.00619"
                           zFract="0.00085467"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02229"
                           xFract="0.00307766"
                           y3="0.00268"
                           yFract="0.00037004"
                           z3="3.62203"
                           zFract="0.50010604"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19739"
                           xFract="0.99376819"
                           y3="1.85842"
                           yFract="0.25659839"
                           z3="5.4821"
                           zFract="0.75693225"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84884"
                           xFract="0.25527565"
                           y3="0.01873"
                           yFract="0.00258612"
                           z3="5.45893"
                           zFract="0.75373309"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75101"
                           xFract="0.24176793"
                           y3="1.89471"
                           yFract="0.26160907"
                           z3="3.55228"
                           zFract="0.49047542"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20848"
                           xFract="0.99529943"
                           y3="3.56552"
                           yFract="0.49230351"
                           z3="0.04268"
                           zFract="0.00589297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1413"
                           xFract="0.01950977"
                           y3="5.6361"
                           yFract="0.77819556"
                           z3="1.78156"
                           zFract="0.24598607"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69771"
                           xFract="0.23440861"
                           y3="3.59667"
                           yFract="0.4966045"
                           z3="1.79792"
                           zFract="0.24824495"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91758"
                           xFract="0.26476681"
                           y3="5.47536"
                           yFract="0.75600164"
                           z3="7.17687"
                           zFract="0.99093493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07131"
                           xFract="0.00984602"
                           y3="3.68651"
                           yFract="0.50900901"
                           z3="3.63809"
                           zFract="0.5023235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07003"
                           xFract="0.00966928"
                           y3="5.43612"
                           yFract="0.75058364"
                           z3="5.45288"
                           zFract="0.75289775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75819"
                           xFract="0.24275929"
                           y3="3.52518"
                           yFract="0.48673363"
                           z3="5.4192"
                           zFract="0.74824743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77632"
                           xFract="0.24526256"
                           y3="5.41173"
                           yFract="0.74721603"
                           z3="3.68221"
                           zFract="0.5084153"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6062"
                           xFract="0.49792034"
                           y3="0.03461"
                           yFract="0.00477872"
                           z3="0.05913"
                           zFract="0.00816428"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61636"
                           xFract="0.49932316"
                           y3="1.79617"
                           yFract="0.24800332"
                           z3="1.77096"
                           zFract="0.24452249"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36749"
                           xFract="0.74110766"
                           y3="7.22342"
                           yFract="0.99736225"
                           z3="1.7393"
                           zFract="0.24015109"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26436"
                           xFract="0.72686815"
                           y3="1.80826"
                           yFract="0.24967263"
                           z3="0.02065"
                           zFract="0.00285122"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73109"
                           xFract="0.51516433"
                           y3="0.05011"
                           yFract="0.00691886"
                           z3="3.55608"
                           zFract="0.4910001"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57719"
                           xFract="0.49391483"
                           y3="1.79423"
                           yFract="0.24773546"
                           z3="5.36228"
                           zFract="0.7403883"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3979"
                           xFract="0.74530647"
                           y3="0.07341"
                           yFract="0.01013597"
                           z3="5.50667"
                           zFract="0.76032472"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.5550"
                           xFract="0.7669978"
                           y3="1.85713"
                           yFract="0.25642028"
                           z3="3.64852"
                           zFract="0.50376361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61022"
                           xFract="0.49847539"
                           y3="3.5758"
                           yFract="0.49372291"
                           z3="0.09071"
                           zFract="0.01252464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.55447"
                           xFract="0.4907778"
                           y3="5.39065"
                           yFract="0.74430544"
                           z3="1.82853"
                           zFract="0.25247138"/>
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                           id="a27"
                           x3="5.60189"
                           xFract="0.77347207"
                           y3="3.67135"
                           yFract="0.50691582"
                           z3="1.81037"
                           zFract="0.24996396"/>
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                           id="a28"
                           x3="5.44967"
                           xFract="0.75245453"
                           y3="5.36212"
                           yFract="0.7403662"
                           z3="7.23799"
                           zFract="0.99937398"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61233"
                           xFract="0.49876673"
                           y3="3.48366"
                           yFract="0.48100082"
                           z3="3.57557"
                           zFract="0.49369115"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65412"
                           xFract="0.50453682"
                           y3="5.3988"
                           yFract="0.74543074"
                           z3="5.39069"
                           zFract="0.74431096"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44704"
                           xFract="0.7520914"
                           y3="3.59105"
                           yFract="0.49582853"
                           z3="5.50092"
                           zFract="0.75953079"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43514"
                           xFract="0.75044832"
                           y3="5.50842"
                           yFract="0.76056634"
                           z3="3.67936"
                           zFract="0.50802179"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s5;s5s7;s2;s3;s4s8s10;;s8s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s4;s4s8s11s17;s1;s2s9s17s18;s7s18;s7s8s15s21;s6s21s22;s2s6s21s22s23;s4s11s18s20;s3s11s16s19s25;s2s9s20s24s25s26;;s8s11s15s16s18s22s24s26s27;s12s15s16s28s29;s6s22s24s28s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.810">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24108"
                           xFract="0.99980062"
                           y3="7.18538"
                           yFract="0.99210993"
                           z3="0.00478"
                           zFract="0.00065999"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14239"
                           xFract="0.98617416"
                           y3="1.72604"
                           yFract="0.23832023"
                           z3="1.69256"
                           zFract="0.23369753"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87201"
                           xFract="0.25847481"
                           y3="7.21225"
                           yFract="0.99581997"
                           z3="1.80095"
                           zFract="0.24866331"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70055"
                           xFract="0.23480074"
                           y3="1.7902"
                           yFract="0.24717902"
                           z3="7.2420"
                           zFract="0.99992765"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02745"
                           xFract="0.00379012"
                           y3="0.00363"
                           yFract="0.00050121"
                           z3="3.61315"
                           zFract="0.49887995"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20753"
                           xFract="0.99516826"
                           y3="1.85409"
                           yFract="0.25600053"
                           z3="5.47942"
                           zFract="0.75656222"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84021"
                           xFract="0.25408407"
                           y3="0.01325"
                           yFract="0.00182947"
                           z3="5.45642"
                           zFract="0.75338653"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7518"
                           xFract="0.241877"
                           y3="1.90252"
                           yFract="0.26268743"
                           z3="3.55581"
                           zFract="0.49096282"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2108"
                           xFract="0.99561976"
                           y3="3.57249"
                           yFract="0.49326588"
                           z3="0.03901"
                           zFract="0.00538624"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.14001"
                           xFract="0.01933166"
                           y3="5.63459"
                           yFract="0.77798707"
                           z3="1.78177"
                           zFract="0.24601506"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70093"
                           xFract="0.23485321"
                           y3="3.59092"
                           yFract="0.49581058"
                           z3="1.7920"
                           zFract="0.24742755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91581"
                           xFract="0.26452242"
                           y3="5.47196"
                           yFract="0.75553219"
                           z3="7.1890"
                           zFract="0.99260976"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07342"
                           xFract="0.01013735"
                           y3="3.68082"
                           yFract="0.50822338"
                           z3="3.63782"
                           zFract="0.50228622"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06338"
                           xFract="0.00875109"
                           y3="5.44455"
                           yFract="0.7517476"
                           z3="5.44961"
                           zFract="0.75244625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76431"
                           xFract="0.2436043"
                           y3="3.52968"
                           yFract="0.48735496"
                           z3="5.42532"
                           zFract="0.74909244"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77661"
                           xFract="0.2453026"
                           y3="5.41068"
                           yFract="0.74707105"
                           z3="3.67867"
                           zFract="0.50792652"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60115"
                           xFract="0.49722307"
                           y3="0.02275"
                           yFract="0.00314117"
                           z3="0.05814"
                           zFract="0.00802759"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62533"
                           xFract="0.50056168"
                           y3="1.79649"
                           yFract="0.2480475"
                           z3="1.77529"
                           zFract="0.24512035"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36806"
                           xFract="0.74118636"
                           y3="7.22049"
                           yFract="0.99695769"
                           z3="1.74125"
                           zFract="0.24042033"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26178"
                           xFract="0.72651192"
                           y3="1.81436"
                           yFract="0.25051488"
                           z3="0.02092"
                           zFract="0.0028885"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.7334"
                           xFract="0.51548328"
                           y3="0.05132"
                           yFract="0.00708593"
                           z3="3.5557"
                           zFract="0.49094763"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57574"
                           xFract="0.49371462"
                           y3="1.80262"
                           yFract="0.24889389"
                           z3="5.36255"
                           zFract="0.74042558"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39511"
                           xFract="0.74492125"
                           y3="0.07083"
                           yFract="0.00977974"
                           z3="5.50692"
                           zFract="0.76035923"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.54385"
                           xFract="0.76545828"
                           y3="1.85138"
                           yFract="0.25562635"
                           z3="3.65617"
                           zFract="0.50481987"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61343"
                           xFract="0.49891861"
                           y3="3.58351"
                           yFract="0.49478745"
                           z3="0.09353"
                           zFract="0.01291401"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56365"
                           xFract="0.49204531"
                           y3="5.3909"
                           yFract="0.74433996"
                           z3="1.8354"
                           zFract="0.25341994"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58697"
                           xFract="0.77141201"
                           y3="3.67856"
                           yFract="0.50791133"
                           z3="1.81248"
                           zFract="0.2502553"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44919"
                           xFract="0.75238826"
                           y3="5.35785"
                           yFract="0.73977663"
                           z3="0.00313"
                           zFract="0.00043217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60558"
                           xFract="0.49783473"
                           y3="3.48618"
                           yFract="0.48134877"
                           z3="3.57329"
                           zFract="0.49337634"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64924"
                           xFract="0.50386302"
                           y3="5.38957"
                           yFract="0.74415632"
                           z3="5.38873"
                           zFract="0.74404034"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44765"
                           xFract="0.75217562"
                           y3="3.58584"
                           yFract="0.49510916"
                           z3="5.49684"
                           zFract="0.75896745"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43196"
                           xFract="0.75000925"
                           y3="5.51216"
                           yFract="0.76108274"
                           z3="3.67671"
                           zFract="0.50765589"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s4s5;s5s7;s2;s3;s8s10;;s8s11;s12s13;s4s8s12s13s14;s3s10s11s13s14s15;;s8s11s17;s1;s2s9s17s18;s7s18;s4s7s8s15s21;s6s21s22;s2s6s18s21s22s23;s11s18s20;s3s11s16s19s25;s2s9s20s24s25s26;s1s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s29;s6s22s24s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.811">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00704"
                           xFract="0.00097204"
                           y3="7.1907"
                           yFract="0.99284448"
                           z3="0.00379"
                           zFract="0.0005233"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15136"
                           xFract="0.98741268"
                           y3="1.72769"
                           yFract="0.23854805"
                           z3="1.6884"
                           zFract="0.23312315"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86881"
                           xFract="0.25803297"
                           y3="7.21188"
                           yFract="0.99576888"
                           z3="1.80043"
                           zFract="0.24859151"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70369"
                           xFract="0.23523429"
                           y3="1.78786"
                           yFract="0.24685593"
                           z3="7.23554"
                           zFract="0.9990357"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03235"
                           xFract="0.00446667"
                           y3="0.00494"
                           yFract="0.00068208"
                           z3="3.60488"
                           zFract="0.49773808"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21752"
                           xFract="0.99654761"
                           y3="1.84914"
                           yFract="0.25531707"
                           z3="5.47662"
                           zFract="0.75617561"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83175"
                           xFract="0.25291597"
                           y3="0.00806"
                           yFract="0.00111287"
                           z3="5.45341"
                           zFract="0.75297093"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75255"
                           xFract="0.24198056"
                           y3="1.90882"
                           yFract="0.26355729"
                           z3="3.55938"
                           zFract="0.49145574"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21341"
                           xFract="0.99598013"
                           y3="3.57999"
                           yFract="0.49430143"
                           z3="0.03495"
                           zFract="0.00482567"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13767"
                           xFract="0.01900857"
                           y3="5.63133"
                           yFract="0.77753695"
                           z3="1.78227"
                           zFract="0.2460841"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70458"
                           xFract="0.23535718"
                           y3="3.58571"
                           yFract="0.49509121"
                           z3="1.7860"
                           zFract="0.24659911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.91355"
                           xFract="0.26421038"
                           y3="5.46794"
                           yFract="0.75497713"
                           z3="7.20092"
                           zFract="0.99425559"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07442"
                           xFract="0.01027542"
                           y3="3.67522"
                           yFract="0.50745017"
                           z3="3.6374"
                           zFract="0.50222823"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05631"
                           xFract="0.00777491"
                           y3="5.45268"
                           yFract="0.75287013"
                           z3="5.44661"
                           zFract="0.75203203"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7709"
                           xFract="0.24451421"
                           y3="3.53481"
                           yFract="0.48806328"
                           z3="5.43178"
                           zFract="0.7499844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77777"
                           xFract="0.24546277"
                           y3="5.40993"
                           yFract="0.74696749"
                           z3="3.67499"
                           zFract="0.50741841"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59615"
                           xFract="0.4965327"
                           y3="0.01079"
                           yFract="0.00148981"
                           z3="0.05635"
                           zFract="0.00778044"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63377"
                           xFract="0.50172702"
                           y3="1.79712"
                           yFract="0.24813449"
                           z3="1.78016"
                           zFract="0.24579277"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.36916"
                           xFract="0.74133824"
                           y3="7.21737"
                           yFract="0.9965269"
                           z3="1.74354"
                           zFract="0.24073652"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.2605"
                           xFract="0.72633518"
                           y3="1.82039"
                           yFract="0.25134746"
                           z3="0.02085"
                           zFract="0.00287883"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73477"
                           xFract="0.51567244"
                           y3="0.05239"
                           yFract="0.00723367"
                           z3="3.55591"
                           zFract="0.49097663"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5744"
                           xFract="0.4935296"
                           y3="1.81084"
                           yFract="0.25002886"
                           z3="5.36328"
                           zFract="0.74052637"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39264"
                           xFract="0.7445802"
                           y3="0.06775"
                           yFract="0.00935447"
                           z3="5.50682"
                           zFract="0.76034543"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53258"
                           xFract="0.7639022"
                           y3="1.84563"
                           yFract="0.25483243"
                           z3="3.6632"
                           zFract="0.50579052"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61617"
                           xFract="0.49929693"
                           y3="3.59143"
                           yFract="0.49588099"
                           z3="0.09567"
                           zFract="0.01320948"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57308"
                           xFract="0.49334735"
                           y3="5.39091"
                           yFract="0.74434134"
                           z3="1.84237"
                           zFract="0.25438231"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57155"
                           xFract="0.76928292"
                           y3="3.68567"
                           yFract="0.50889303"
                           z3="1.8152"
                           zFract="0.25063086"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44849"
                           xFract="0.7522916"
                           y3="5.35425"
                           yFract="0.73927957"
                           z3="0.01052"
                           zFract="0.00145253"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59944"
                           xFract="0.49698696"
                           y3="3.48976"
                           yFract="0.48184307"
                           z3="3.5711"
                           zFract="0.49307396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64437"
                           xFract="0.5031906"
                           y3="5.38059"
                           yFract="0.74291642"
                           z3="5.38696"
                           zFract="0.74379595"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44792"
                           xFract="0.7522129"
                           y3="3.58115"
                           yFract="0.4944616"
                           z3="5.49225"
                           zFract="0.7583337"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42918"
                           xFract="0.74962541"
                           y3="5.51513"
                           yFract="0.76149282"
                           z3="3.67379"
                           zFract="0.50725272"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s4s5;s5s7;s2;s1s3;s8s10;;s8s11;s12s13;s4s8s12s13s14;s3s10s11s13s14s15;;s8s11s17;;s2s9s17s18;s7s18;s4s7s8s15s21;s6s21s22;s2s6s18s21s22s23;s11s18s20;s3s11s16s19s25;s2s9s20s24s25s26;s9s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s29;s6s22s24s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.812">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01508"
                           xFract="0.00208215"
                           y3="7.1963"
                           yFract="0.99361769"
                           z3="0.00211"
                           zFract="0.00029133"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1604"
                           xFract="0.98866086"
                           y3="1.72947"
                           yFract="0.23879382"
                           z3="1.68526"
                           zFract="0.2326896"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86583"
                           xFract="0.25762151"
                           y3="7.21241"
                           yFract="0.99584206"
                           z3="1.80036"
                           zFract="0.24858185"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70776"
                           xFract="0.23579625"
                           y3="1.78554"
                           yFract="0.2465356"
                           z3="7.22935"
                           zFract="0.99818102"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03695"
                           xFract="0.00510181"
                           y3="0.00662"
                           yFract="0.00091405"
                           z3="3.5972"
                           zFract="0.49667768"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22729"
                           xFract="0.99789659"
                           y3="1.84364"
                           yFract="0.25455767"
                           z3="5.47369"
                           zFract="0.75577105"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82356"
                           xFract="0.25178515"
                           y3="0.00316"
                           yFract="0.00043631"
                           z3="5.44994"
                           zFract="0.75249181"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75326"
                           xFract="0.24207859"
                           y3="1.9136"
                           yFract="0.26421728"
                           z3="3.56295"
                           zFract="0.49194866"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21625"
                           xFract="0.99637226"
                           y3="3.58793"
                           yFract="0.49539774"
                           z3="0.03056"
                           zFract="0.00421952"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1343"
                           xFract="0.01854326"
                           y3="5.62635"
                           yFract="0.77684934"
                           z3="1.78303"
                           zFract="0.24618904"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70864"
                           xFract="0.23591775"
                           y3="3.58103"
                           yFract="0.49444503"
                           z3="1.77994"
                           zFract="0.24576239"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.9108"
                           xFract="0.26383068"
                           y3="5.46332"
                           yFract="0.75433923"
                           z3="7.21259"
                           zFract="0.99586691"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07429"
                           xFract="0.01025747"
                           y3="3.66977"
                           yFract="0.50669767"
                           z3="3.63684"
                           zFract="0.50215091"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04886"
                           xFract="0.00674627"
                           y3="5.46047"
                           yFract="0.75394572"
                           z3="5.44387"
                           zFract="0.75165371"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77786"
                           xFract="0.2454752"
                           y3="3.54057"
                           yFract="0.48885858"
                           z3="5.43853"
                           zFract="0.75091639"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77976"
                           xFract="0.24573754"
                           y3="5.40945"
                           yFract="0.74690122"
                           z3="3.67115"
                           zFract="0.50688821"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59128"
                           xFract="0.49586028"
                           y3="7.24134"
                           yFract="0.99983652"
                           z3="0.0538"
                           zFract="0.00742835"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64165"
                           xFract="0.50281504"
                           y3="1.79802"
                           yFract="0.24825876"
                           z3="1.78551"
                           zFract="0.24653146"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37082"
                           xFract="0.74156744"
                           y3="7.21413"
                           yFract="0.99607954"
                           z3="1.74611"
                           zFract="0.24109137"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26048"
                           xFract="0.72633242"
                           y3="1.82627"
                           yFract="0.25215933"
                           z3="0.02044"
                           zFract="0.00282222"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73517"
                           xFract="0.51572767"
                           y3="0.05332"
                           yFract="0.00736207"
                           z3="3.55671"
                           zFract="0.49108709"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57315"
                           xFract="0.49335701"
                           y3="1.8188"
                           yFract="0.25112792"
                           z3="5.36449"
                           zFract="0.74069344"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39048"
                           xFract="0.74428197"
                           y3="0.06422"
                           yFract="0.00886707"
                           z3="5.50645"
                           zFract="0.76029434"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52127"
                           xFract="0.76234059"
                           y3="1.83992"
                           yFract="0.25404403"
                           z3="3.66957"
                           zFract="0.50667005"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61846"
                           xFract="0.49961312"
                           y3="3.59953"
                           yFract="0.49699939"
                           z3="0.09715"
                           zFract="0.01341383"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58268"
                           xFract="0.49467285"
                           y3="5.39071"
                           yFract="0.74431372"
                           z3="1.84942"
                           zFract="0.25535573"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55578"
                           xFract="0.7671055"
                           y3="3.69256"
                           yFract="0.50984436"
                           z3="1.81849"
                           zFract="0.25108512"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4476"
                           xFract="0.75216872"
                           y3="5.35135"
                           yFract="0.73887915"
                           z3="0.01758"
                           zFract="0.00242733"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59391"
                           xFract="0.49622342"
                           y3="3.49439"
                           yFract="0.48248235"
                           z3="3.56901"
                           zFract="0.49278539"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63953"
                           xFract="0.50252233"
                           y3="5.37189"
                           yFract="0.74171518"
                           z3="5.38541"
                           zFract="0.74358193"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4479"
                           xFract="0.75221014"
                           y3="3.57698"
                           yFract="0.49388583"
                           z3="5.48719"
                           zFract="0.75763505"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42681"
                           xFract="0.74929817"
                           y3="5.51732"
                           yFract="0.7617952"
                           z3="3.67064"
                           zFract="0.50681779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
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                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
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                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
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                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
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                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a17 a19" order="S"/>
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                     <bond atomRefs2="a21 a22" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;;s4s5;s5s7;s2;s1s3;s8s10;;s8s11;s12s13;s4s8s12s13s14;s3s10s11s13s14s15;s3;s8s11;s17;s2s9s18;s18;s4s7s8s15s21;s6s21s22;s2s6s18s21s22s23;s11s18s20;s3s11s16s17s19s25;s2s9s20s24s25s26;s9s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s29;s6s22s24s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.813">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0226"
                           xFract="0.00312046"
                           y3="7.20209"
                           yFract="0.99441714"
                           z3="7.24234"
                           zFract="0.99997459"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16941"
                           xFract="0.9899049"
                           y3="1.73143"
                           yFract="0.23906445"
                           z3="1.68312"
                           zFract="0.23239412"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86311"
                           xFract="0.25724595"
                           y3="7.2138"
                           yFract="0.99603398"
                           z3="1.80075"
                           zFract="0.2486357"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71278"
                           xFract="0.23648938"
                           y3="1.78327"
                           yFract="0.24622217"
                           z3="7.22347"
                           zFract="0.99736915"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04124"
                           xFract="0.00569415"
                           y3="0.00866"
                           yFract="0.00119572"
                           z3="3.59012"
                           zFract="0.49570012"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23678"
                           xFract="0.99920691"
                           y3="1.83765"
                           yFract="0.25373061"
                           z3="5.47062"
                           zFract="0.75534717"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8157"
                           xFract="0.25069989"
                           y3="7.24106"
                           yFract="0.99979786"
                           z3="5.44601"
                           zFract="0.75194918"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75395"
                           xFract="0.24217386"
                           y3="1.91687"
                           yFract="0.26466878"
                           z3="3.56653"
                           zFract="0.49244297"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21925"
                           xFract="0.99678648"
                           y3="3.59626"
                           yFract="0.49654789"
                           z3="0.02588"
                           zFract="0.00357334"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12992"
                           xFract="0.0179385"
                           y3="5.61972"
                           yFract="0.77593391"
                           z3="1.78403"
                           zFract="0.24632711"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71308"
                           xFract="0.2365308"
                           y3="3.57687"
                           yFract="0.49387065"
                           z3="1.77386"
                           zFract="0.2449229"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90756"
                           xFract="0.26338332"
                           y3="5.45815"
                           yFract="0.75362539"
                           z3="7.22394"
                           zFract="0.99743404"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07308"
                           xFract="0.0100904"
                           y3="3.66447"
                           yFract="0.50596588"
                           z3="3.63614"
                           zFract="0.50205426"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04105"
                           xFract="0.00566791"
                           y3="5.46789"
                           yFract="0.75497023"
                           z3="5.44136"
                           zFract="0.75130714"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7851"
                           xFract="0.24647485"
                           y3="3.54699"
                           yFract="0.48974501"
                           z3="5.44552"
                           zFract="0.75188153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78249"
                           xFract="0.24611448"
                           y3="5.40922"
                           yFract="0.74686946"
                           z3="3.66717"
                           zFract="0.50633867"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58661"
                           xFract="0.49521548"
                           y3="7.22946"
                           yFract="0.99819621"
                           z3="0.05054"
                           zFract="0.00697823"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64896"
                           xFract="0.50382436"
                           y3="1.79913"
                           yFract="0.24841202"
                           z3="1.79124"
                           zFract="0.24732262"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37303"
                           xFract="0.74187258"
                           y3="7.21085"
                           yFract="0.99562666"
                           z3="1.74887"
                           zFract="0.24147245"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26169"
                           xFract="0.72649949"
                           y3="1.83194"
                           yFract="0.25294221"
                           z3="0.01971"
                           zFract="0.00272143"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73457"
                           xFract="0.51564482"
                           y3="0.0541"
                           yFract="0.00746977"
                           z3="3.55813"
                           zFract="0.49128315"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57199"
                           xFract="0.49319685"
                           y3="1.82642"
                           yFract="0.25218004"
                           z3="5.36618"
                           zFract="0.74092678"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3886"
                           xFract="0.74402239"
                           y3="0.06026"
                           yFract="0.0083203"
                           z3="5.50585"
                           zFract="0.7602115"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51003"
                           xFract="0.76078864"
                           y3="1.83426"
                           yFract="0.25326254"
                           z3="3.67526"
                           zFract="0.50745569"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62029"
                           xFract="0.49986579"
                           y3="3.60775"
                           yFract="0.49813435"
                           z3="0.09799"
                           zFract="0.01352981"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59237"
                           xFract="0.49601078"
                           y3="5.39037"
                           yFract="0.74426678"
                           z3="1.85652"
                           zFract="0.25633605"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53979"
                           xFract="0.76489771"
                           y3="3.69915"
                           yFract="0.51075426"
                           z3="1.82236"
                           zFract="0.25161946"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44655"
                           xFract="0.75202374"
                           y3="5.34917"
                           yFract="0.73857815"
                           z3="0.02424"
                           zFract="0.0033469"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5890"
                           xFract="0.49554548"
                           y3="3.50002"
                           yFract="0.4832597"
                           z3="3.56704"
                           zFract="0.49251338"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63475"
                           xFract="0.50186233"
                           y3="5.36352"
                           yFract="0.74055951"
                           z3="5.38409"
                           zFract="0.74339968"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44764"
                           xFract="0.75217424"
                           y3="3.57336"
                           yFract="0.49338601"
                           z3="5.4817"
                           zFract="0.75687702"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42487"
                           xFract="0.74903031"
                           y3="5.51877"
                           yFract="0.7619954"
                           z3="3.66729"
                           zFract="0.50635524"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;s1;s5;s2;s3;s8s10;s1s7;s8s11;s1s7s12s13;s4s8s12s13s14;s3s7s10s11s13s14s15;s3;s8s11;s17;s2s9s18;s18;s4s8s15s21;s6s21s22;s2s6s18s21s22s23;s11s18s20;s3s11s16s17s19s25;s2s9s18s20s24s25s26;s9s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s29;s6s22s24s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.814">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02957"
                           xFract="0.00408283"
                           y3="7.20801"
                           yFract="0.99523453"
                           z3="7.23948"
                           zFract="0.9995797"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1783"
                           xFract="0.99113237"
                           y3="1.73362"
                           yFract="0.23936683"
                           z3="1.68197"
                           zFract="0.23223534"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86069"
                           xFract="0.25691182"
                           y3="7.21601"
                           yFract="0.99633912"
                           z3="1.80159"
                           zFract="0.24875168"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71875"
                           xFract="0.23731368"
                           y3="1.78108"
                           yFract="0.24591979"
                           z3="7.2179"
                           zFract="0.99660008"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04517"
                           xFract="0.00623678"
                           y3="0.01107"
                           yFract="0.00152847"
                           z3="3.58363"
                           zFract="0.49480402"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00339"
                           xFract="0.00046807"
                           y3="1.83125"
                           yFract="0.25284694"
                           z3="5.46742"
                           zFract="0.75490533"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80827"
                           xFract="0.24967401"
                           y3="7.23668"
                           yFract="0.9991931"
                           z3="5.44165"
                           zFract="0.75134718"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75466"
                           xFract="0.24227189"
                           y3="1.91865"
                           yFract="0.26491455"
                           z3="3.57009"
                           zFract="0.49293451"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22238"
                           xFract="0.99721865"
                           y3="3.6049"
                           yFract="0.49774084"
                           z3="0.02098"
                           zFract="0.00289678"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.1246"
                           xFract="0.01720395"
                           y3="5.61151"
                           yFract="0.77480033"
                           z3="1.78525"
                           zFract="0.24649556"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71788"
                           xFract="0.23719355"
                           y3="3.57323"
                           yFract="0.49336806"
                           z3="1.76779"
                           zFract="0.2440848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90383"
                           xFract="0.2628683"
                           y3="5.45246"
                           yFract="0.75283976"
                           z3="7.23495"
                           zFract="0.99895423"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.07082"
                           xFract="0.00977836"
                           y3="3.65935"
                           yFract="0.50525894"
                           z3="3.63532"
                           zFract="0.50194104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03293"
                           xFract="0.00454676"
                           y3="5.47489"
                           yFract="0.75593674"
                           z3="5.43906"
                           zFract="0.75098957"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79254"
                           xFract="0.24750211"
                           y3="3.55404"
                           yFract="0.49071843"
                           z3="5.4527"
                           zFract="0.75287289"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78589"
                           xFract="0.24658393"
                           y3="5.40919"
                           yFract="0.74686532"
                           z3="3.66306"
                           zFract="0.50577119"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58219"
                           xFract="0.4946052"
                           y3="7.21775"
                           yFract="0.99657937"
                           z3="0.04661"
                           zFract="0.0064356"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65569"
                           xFract="0.50475359"
                           y3="1.80042"
                           yFract="0.24859013"
                           z3="1.79726"
                           zFract="0.24815382"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37579"
                           xFract="0.74225367"
                           y3="7.20759"
                           yFract="0.99517654"
                           z3="1.75176"
                           zFract="0.24187148"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26407"
                           xFract="0.72682811"
                           y3="1.83734"
                           yFract="0.2536878"
                           z3="0.01867"
                           zFract="0.00257783"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.73295"
                           xFract="0.51542114"
                           y3="0.05474"
                           yFract="0.00755814"
                           z3="3.56016"
                           zFract="0.49156344"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57091"
                           xFract="0.49304773"
                           y3="1.83365"
                           yFract="0.25317831"
                           z3="5.36836"
                           zFract="0.74122778"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38701"
                           xFract="0.74380285"
                           y3="0.05591"
                           yFract="0.00771968"
                           z3="5.50507"
                           zFract="0.7601038"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49895"
                           xFract="0.75925879"
                           y3="1.82867"
                           yFract="0.25249071"
                           z3="3.68024"
                           zFract="0.50814329"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62169"
                           xFract="0.5000591"
                           y3="3.61601"
                           yFract="0.49927484"
                           z3="0.09821"
                           zFract="0.01356019"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60204"
                           xFract="0.49734595"
                           y3="5.38992"
                           yFract="0.74420464"
                           z3="1.86366"
                           zFract="0.25732189"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52374"
                           xFract="0.76268163"
                           y3="3.70533"
                           yFract="0.51160756"
                           z3="1.82677"
                           zFract="0.25222837"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44536"
                           xFract="0.75185943"
                           y3="5.34775"
                           yFract="0.73838209"
                           z3="0.03042"
                           zFract="0.00420019"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58469"
                           xFract="0.49495038"
                           y3="3.50662"
                           yFract="0.48417099"
                           z3="3.56521"
                           zFract="0.49226071"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63003"
                           xFract="0.50121063"
                           y3="5.3555"
                           yFract="0.73945216"
                           z3="5.3830"
                           zFract="0.74324918"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44717"
                           xFract="0.75210935"
                           y3="3.5703"
                           yFract="0.4929635"
                           z3="5.47581"
                           zFract="0.75606377"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42338"
                           xFract="0.74882458"
                           y3="5.51947"
                           yFract="0.76209206"
                           z3="3.66382"
                           zFract="0.50587613"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4s5;s1;s5s6;s2;s3;s8s10;s1s7;s6s8s11;s1s7s12s13;s4s6s8s12s13s14;s3s7s10s11s13s14s15;s3;s8s11;s17;s2s9s18;s18;s4s8s15s21;s21s22;s2s18s21s22s23;s11s18s20;s3s11s16s17s19s25;s2s9s18s20s24s25s26;s9s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s29;s22s24s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.815">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03595"
                           xFract="0.00496374"
                           y3="7.21398"
                           yFract="0.99605883"
                           z3="7.23616"
                           zFract="0.9991213"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18698"
                           xFract="0.99233085"
                           y3="1.73608"
                           yFract="0.23970649"
                           z3="1.68178"
                           zFract="0.2322091"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85856"
                           xFract="0.25661772"
                           y3="7.2190"
                           yFract="0.99675196"
                           z3="1.80284"
                           zFract="0.24892427"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72568"
                           xFract="0.23827053"
                           y3="1.77898"
                           yFract="0.24562984"
                           z3="7.21266"
                           zFract="0.99587658"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04873"
                           xFract="0.00672832"
                           y3="0.01382"
                           yFract="0.00190817"
                           z3="3.57772"
                           zFract="0.49398801"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01213"
                           xFract="0.00167483"
                           y3="1.82452"
                           yFract="0.2519177"
                           z3="5.46407"
                           zFract="0.75444279"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80132"
                           xFract="0.2487144"
                           y3="7.23254"
                           yFract="0.99862148"
                           z3="5.43688"
                           zFract="0.75068857"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7554"
                           xFract="0.24237407"
                           y3="1.91899"
                           yFract="0.2649615"
                           z3="3.57364"
                           zFract="0.49342467"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22558"
                           xFract="0.99766048"
                           y3="3.61378"
                           yFract="0.49896693"
                           z3="0.01589"
                           zFract="0.00219399"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11838"
                           xFract="0.01634513"
                           y3="5.60182"
                           yFract="0.7734624"
                           z3="1.78665"
                           zFract="0.24668886"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72299"
                           xFract="0.23789911"
                           y3="3.57008"
                           yFract="0.49293313"
                           z3="1.7618"
                           zFract="0.24325774"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8996"
                           xFract="0.26228425"
                           y3="5.4463"
                           yFract="0.75198922"
                           z3="0.00305"
                           zFract="0.00042112"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06757"
                           xFract="0.00932962"
                           y3="3.65443"
                           yFract="0.50457962"
                           z3="3.63437"
                           zFract="0.50180987"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02453"
                           xFract="0.00338694"
                           y3="5.48144"
                           yFract="0.75684112"
                           z3="5.43694"
                           zFract="0.75069686"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80007"
                           xFract="0.24854181"
                           y3="3.56173"
                           yFract="0.49178021"
                           z3="5.46001"
                           zFract="0.75388221"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78989"
                           xFract="0.24713622"
                           y3="5.40935"
                           yFract="0.74688741"
                           z3="3.65883"
                           zFract="0.50518714"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57808"
                           xFract="0.49403771"
                           y3="7.2063"
                           yFract="0.99499843"
                           z3="0.04206"
                           zFract="0.00580737"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66184"
                           xFract="0.50560274"
                           y3="1.80185"
                           yFract="0.24878758"
                           z3="1.80351"
                           zFract="0.24901678"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.37909"
                           xFract="0.74270931"
                           y3="7.20443"
                           yFract="0.99474023"
                           z3="1.75473"
                           zFract="0.24228156"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.26758"
                           xFract="0.72731274"
                           y3="1.84243"
                           yFract="0.2543906"
                           z3="0.01736"
                           zFract="0.00239695"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.7303"
                           xFract="0.51505525"
                           y3="0.0552"
                           yFract="0.00762165"
                           z3="3.56282"
                           zFract="0.49193071"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5699"
                           xFract="0.49290827"
                           y3="1.84044"
                           yFract="0.25411583"
                           z3="5.37103"
                           zFract="0.74159644"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38567"
                           xFract="0.74361783"
                           y3="0.0512"
                           yFract="0.00706936"
                           z3="5.50417"
                           zFract="0.75997953"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4881"
                           xFract="0.75776069"
                           y3="1.82317"
                           yFract="0.2517313"
                           z3="3.6845"
                           zFract="0.50873149"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62269"
                           xFract="0.50019717"
                           y3="3.62426"
                           yFract="0.50041394"
                           z3="0.09781"
                           zFract="0.01350496"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61161"
                           xFract="0.49866732"
                           y3="5.38944"
                           yFract="0.74413837"
                           z3="1.87078"
                           zFract="0.25830498"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50776"
                           xFract="0.76047522"
                           y3="3.71101"
                           yFract="0.51239181"
                           z3="1.8317"
                           zFract="0.25290907"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44407"
                           xFract="0.75168132"
                           y3="5.34709"
                           yFract="0.73829096"
                           z3="0.03606"
                           zFract="0.00497893"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58097"
                           xFract="0.49443675"
                           y3="3.51412"
                           yFract="0.48520654"
                           z3="3.56354"
                           zFract="0.49203013"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62542"
                           xFract="0.50057411"
                           y3="5.34787"
                           yFract="0.73839866"
                           z3="5.38216"
                           zFract="0.7431332"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44655"
                           xFract="0.75202374"
                           y3="3.56781"
                           yFract="0.4926197"
                           z3="5.46955"
                           zFract="0.75519943"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42235"
                           xFract="0.74868237"
                           y3="5.51945"
                           yFract="0.76208929"
                           z3="3.66027"
                           zFract="0.50538597"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
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                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
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                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
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                     <bond atomRefs2="a12 a26" order="S"/>
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                     <bond atomRefs2="a12 a17" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4s5;s1;s5s6;s2;s3;s8s10;s3s10s11;s6s8s10s11;s1s7s13;s4s6s8s13s14;s3s7s10s11s13s14s15;s3s12;s8s11;s17;s2s9s18;s18;s4s8s15s21;s21s22;s2s18s21s22s23;s11s12s18s20;s3s11s12s16s17s19s25;s2s9s18s20s24s25s26;s9s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s29;s22s24s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.816">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04168"
                           xFract="0.0057549"
                           y3="7.21994"
                           yFract="0.99688175"
                           z3="7.23245"
                           zFract="0.99860905"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1954"
                           xFract="0.99349343"
                           y3="1.73886"
                           yFract="0.24009033"
                           z3="1.68251"
                           zFract="0.2323099"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85676"
                           xFract="0.25636919"
                           y3="7.22269"
                           yFract="0.99726145"
                           z3="1.8045"
                           zFract="0.24915347"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73355"
                           xFract="0.23935716"
                           y3="1.77701"
                           yFract="0.24535783"
                           z3="7.20778"
                           zFract="0.99520278"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05189"
                           xFract="0.00716463"
                           y3="0.01687"
                           yFract="0.0023293"
                           z3="3.57237"
                           zFract="0.49324931"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02042"
                           xFract="0.00281946"
                           y3="1.81754"
                           yFract="0.25095395"
                           z3="5.46058"
                           zFract="0.75396091"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79494"
                           xFract="0.24783349"
                           y3="7.22861"
                           yFract="0.99807885"
                           z3="5.43173"
                           zFract="0.74997749"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7562"
                           xFract="0.24248453"
                           y3="1.91796"
                           yFract="0.26481928"
                           z3="3.57715"
                           zFract="0.49390931"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22881"
                           xFract="0.99810646"
                           y3="3.62283"
                           yFract="0.5002165"
                           z3="0.01065"
                           zFract="0.00147048"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11133"
                           xFract="0.01537171"
                           y3="5.59074"
                           yFract="0.77193255"
                           z3="1.78824"
                           zFract="0.2469084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72841"
                           xFract="0.23864747"
                           y3="3.5674"
                           yFract="0.49256309"
                           z3="1.75593"
                           zFract="0.24244725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89489"
                           xFract="0.26163393"
                           y3="5.43976"
                           yFract="0.75108622"
                           z3="0.01326"
                           zFract="0.00183085"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.06338"
                           xFract="0.00875109"
                           y3="3.64973"
                           yFract="0.50393067"
                           z3="3.63332"
                           zFract="0.50166489"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01589"
                           xFract="0.00219399"
                           y3="5.4875"
                           yFract="0.75767785"
                           z3="5.43497"
                           zFract="0.75042485"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80761"
                           xFract="0.24958288"
                           y3="3.57001"
                           yFract="0.49292346"
                           z3="5.46738"
                           zFract="0.75489981"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79438"
                           xFract="0.24775617"
                           y3="5.40965"
                           yFract="0.74692883"
                           z3="3.65448"
                           zFract="0.50458652"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57432"
                           xFract="0.49351856"
                           y3="7.19517"
                           yFract="0.99346167"
                           z3="0.03696"
                           zFract="0.00510319"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6674"
                           xFract="0.50637043"
                           y3="1.80337"
                           yFract="0.24899745"
                           z3="1.80987"
                           zFract="0.24989493"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38291"
                           xFract="0.74323675"
                           y3="7.20143"
                           yFract="0.99432601"
                           z3="1.75773"
                           zFract="0.24269578"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.27216"
                           xFract="0.72794512"
                           y3="1.84716"
                           yFract="0.25504368"
                           z3="0.0158"
                           zFract="0.00218156"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72663"
                           xFract="0.51454852"
                           y3="0.05549"
                           yFract="0.00766169"
                           z3="3.56609"
                           zFract="0.49238221"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56896"
                           xFract="0.49277848"
                           y3="1.84675"
                           yFract="0.25498707"
                           z3="5.37417"
                           zFract="0.74202999"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38457"
                           xFract="0.74346595"
                           y3="0.04617"
                           yFract="0.00637485"
                           z3="5.50316"
                           zFract="0.75984008"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47754"
                           xFract="0.75630264"
                           y3="1.81778"
                           yFract="0.25098709"
                           z3="3.68804"
                           zFract="0.50922027"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6233"
                           xFract="0.50028139"
                           y3="3.63241"
                           yFract="0.50153924"
                           z3="0.09684"
                           zFract="0.01337103"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62098"
                           xFract="0.49996106"
                           y3="5.38898"
                           yFract="0.74407486"
                           z3="1.87784"
                           zFract="0.25927978"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49199"
                           xFract="0.7582978"
                           y3="3.71609"
                           yFract="0.51309323"
                           z3="1.83709"
                           zFract="0.25365328"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4427"
                           xFract="0.75149216"
                           y3="5.3472"
                           yFract="0.73830615"
                           z3="0.04112"
                           zFract="0.00567758"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57781"
                           xFract="0.49400043"
                           y3="3.52247"
                           yFract="0.48635945"
                           z3="3.56207"
                           zFract="0.49182716"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62094"
                           xFract="0.49995554"
                           y3="5.34069"
                           yFract="0.73740729"
                           z3="5.38158"
                           zFract="0.74305311"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44582"
                           xFract="0.75192295"
                           y3="3.56591"
                           yFract="0.49235736"
                           z3="5.46297"
                           zFract="0.75429091"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42179"
                           xFract="0.74860504"
                           y3="5.51874"
                           yFract="0.76199126"
                           z3="3.65669"
                           zFract="0.50489166"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4s5;s1;s5s6;s2;s3;s8s10;s3s10s11;s6s8s10s11;s1s7s13;s4s6s8s13s14;s3s7s10s11s13s14s15;s3s12;s8s11;s17;s2s9s18;s18;s4s8s15s21;s21s22;s2s18s21s22s23;s11s12s18s20;s3s11s12s16s17s19s25;s2s9s18s20s24s25s26;s9s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s29;s22s24s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.817">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04675"
                           xFract="0.00645493"
                           y3="7.22582"
                           yFract="0.99769362"
                           z3="7.22846"
                           zFract="0.99805814"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20349"
                           xFract="0.99461044"
                           y3="1.74198"
                           yFract="0.24052112"
                           z3="1.68413"
                           zFract="0.23253358"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85526"
                           xFract="0.25616208"
                           y3="7.22701"
                           yFract="0.99785793"
                           z3="1.80651"
                           zFract="0.249431"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74234"
                           xFract="0.24057083"
                           y3="1.77517"
                           yFract="0.24510378"
                           z3="7.20328"
                           zFract="0.99458145"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05461"
                           xFract="0.00754019"
                           y3="0.0202"
                           yFract="0.00278908"
                           z3="3.56757"
                           zFract="0.49258656"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02822"
                           xFract="0.00389643"
                           y3="1.81039"
                           yFract="0.24996672"
                           z3="5.45695"
                           zFract="0.75345971"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78918"
                           xFract="0.24703819"
                           y3="7.22486"
                           yFract="0.99756107"
                           z3="5.42623"
                           zFract="0.74921809"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75709"
                           xFract="0.24260741"
                           y3="1.91565"
                           yFract="0.26450033"
                           z3="3.58064"
                           zFract="0.49439118"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23201"
                           xFract="0.9985483"
                           y3="3.63196"
                           yFract="0.50147711"
                           z3="0.00529"
                           zFract="0.00073041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10353"
                           xFract="0.01429474"
                           y3="5.57841"
                           yFract="0.7702301"
                           z3="1.78998"
                           zFract="0.24714865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73409"
                           xFract="0.23943172"
                           y3="3.56516"
                           yFract="0.49225381"
                           z3="1.75024"
                           zFract="0.24166161"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88971"
                           xFract="0.26091871"
                           y3="5.43289"
                           yFract="0.75013766"
                           z3="0.02304"
                           zFract="0.00318121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05833"
                           xFract="0.00805382"
                           y3="3.64524"
                           yFract="0.50331072"
                           z3="3.63216"
                           zFract="0.50150472"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00705"
                           xFract="0.00097342"
                           y3="5.49304"
                           yFract="0.75844277"
                           z3="5.43312"
                           zFract="0.75016942"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81504"
                           xFract="0.25060877"
                           y3="3.57886"
                           yFract="0.49414541"
                           z3="5.47474"
                           zFract="0.75591603"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79927"
                           xFract="0.24843135"
                           y3="5.41008"
                           yFract="0.7469882"
                           z3="3.65002"
                           zFract="0.50397072"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57096"
                           xFract="0.49305463"
                           y3="7.18442"
                           yFract="0.99197738"
                           z3="0.03137"
                           zFract="0.00433136"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6724"
                           xFract="0.5070608"
                           y3="1.80496"
                           yFract="0.24921699"
                           z3="1.81628"
                           zFract="0.25077998"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38722"
                           xFract="0.74383185"
                           y3="7.19867"
                           yFract="0.99394493"
                           z3="1.7607"
                           zFract="0.24310586"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.27776"
                           xFract="0.72871833"
                           y3="1.8515"
                           yFract="0.25564292"
                           z3="0.01403"
                           zFract="0.00193717"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.72195"
                           xFract="0.51390234"
                           y3="0.05558"
                           yFract="0.00767412"
                           z3="3.56998"
                           zFract="0.49291932"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56809"
                           xFract="0.49265836"
                           y3="1.85254"
                           yFract="0.25578652"
                           z3="5.37778"
                           zFract="0.74252843"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38369"
                           xFract="0.74334445"
                           y3="0.04085"
                           yFract="0.0056403"
                           z3="5.50209"
                           zFract="0.75969234"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46735"
                           xFract="0.75489567"
                           y3="1.8125"
                           yFract="0.25025806"
                           z3="3.69087"
                           zFract="0.50961101"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62357"
                           xFract="0.50031867"
                           y3="3.64041"
                           yFract="0.50264383"
                           z3="0.0953"
                           zFract="0.0131584"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63005"
                           xFract="0.50121339"
                           y3="5.38863"
                           yFract="0.74402653"
                           z3="1.8848"
                           zFract="0.26024077"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47654"
                           xFract="0.75616456"
                           y3="3.72049"
                           yFract="0.51370075"
                           z3="1.84291"
                           zFract="0.25445687"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44127"
                           xFract="0.75129471"
                           y3="5.3481"
                           yFract="0.73843041"
                           z3="0.04555"
                           zFract="0.00628924"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57518"
                           xFract="0.4936373"
                           y3="3.53158"
                           yFract="0.4876173"
                           z3="3.56084"
                           zFract="0.49165733"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61664"
                           xFract="0.49936182"
                           y3="5.33401"
                           yFract="0.73648496"
                           z3="5.38125"
                           zFract="0.74300755"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44501"
                           xFract="0.75181111"
                           y3="3.5646"
                           yFract="0.49217648"
                           z3="5.4561"
                           zFract="0.75334234"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4217"
                           xFract="0.74859262"
                           y3="5.51737"
                           yFract="0.7618021"
                           z3="3.65314"
                           zFract="0.5044015"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4s5;s1;s5s6;s2;s3;s8s10;s3s10s11;s6s8s10s11;s1s7s13;s4s6s8s13s14;s3s7s10s11s13s14s15;s3s12;s8s11;s17;s2s9s18;s18;s4s8s15s21;s21s22;s2s18s21s22s23;s11s12s18s20;s3s11s12s16s17s19s25;s2s9s18s20s24s25s26;s9s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s29;s22s24s29s30;s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.818">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05114"
                           xFract="0.00706107"
                           y3="7.23156"
                           yFract="0.99848616"
                           z3="7.22426"
                           zFract="0.99747823"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21122"
                           xFract="0.99567775"
                           y3="1.74547"
                           yFract="0.241003"
                           z3="1.68657"
                           zFract="0.23287047"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85407"
                           xFract="0.25599777"
                           y3="7.23187"
                           yFract="0.99852897"
                           z3="1.80883"
                           zFract="0.24975133"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75201"
                           xFract="0.241906"
                           y3="1.77348"
                           yFract="0.24487043"
                           z3="7.19916"
                           zFract="0.99401258"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05688"
                           xFract="0.00785362"
                           y3="0.02376"
                           yFract="0.00328062"
                           z3="3.5633"
                           zFract="0.49199699"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03549"
                           xFract="0.00490023"
                           y3="1.80316"
                           yFract="0.24896845"
                           z3="5.45319"
                           zFract="0.75294055"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78409"
                           xFract="0.24633539"
                           y3="7.22127"
                           yFract="0.99706539"
                           z3="5.42041"
                           zFract="0.7484145"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75811"
                           xFract="0.24274825"
                           y3="1.91214"
                           yFract="0.26401569"
                           z3="3.58409"
                           zFract="0.49486754"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23516"
                           xFract="0.99898323"
                           y3="3.64109"
                           yFract="0.50273772"
                           z3="7.24237"
                           zFract="0.99997874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09507"
                           xFract="0.01312664"
                           y3="5.56495"
                           yFract="0.76837163"
                           z3="1.79187"
                           zFract="0.2474096"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7400"
                           xFract="0.24024774"
                           y3="3.56332"
                           yFract="0.49199975"
                           z3="1.74479"
                           zFract="0.24090911"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88404"
                           xFract="0.26013583"
                           y3="5.4258"
                           yFract="0.74915872"
                           z3="0.03237"
                           zFract="0.00446944"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05251"
                           xFract="0.00725023"
                           y3="3.64099"
                           yFract="0.50272391"
                           z3="3.63092"
                           zFract="0.50133351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24058"
                           xFract="0.99973159"
                           y3="5.49804"
                           yFract="0.75913314"
                           z3="5.43136"
                           zFract="0.74992641"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82226"
                           xFract="0.25160566"
                           y3="3.5882"
                           yFract="0.49543502"
                           z3="5.48201"
                           zFract="0.75691983"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80448"
                           xFract="0.24915071"
                           y3="5.4106"
                           yFract="0.74706"
                           z3="3.64546"
                           zFract="0.5033411"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56802"
                           xFract="0.4926487"
                           y3="7.17409"
                           yFract="0.99055108"
                           z3="0.02533"
                           zFract="0.0034974"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67684"
                           xFract="0.50767384"
                           y3="1.80658"
                           yFract="0.24944066"
                           z3="1.82265"
                           zFract="0.2516595"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3920"
                           xFract="0.74449184"
                           y3="7.19621"
                           yFract="0.99360527"
                           z3="1.76362"
                           zFract="0.24350903"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.28432"
                           xFract="0.72962409"
                           y3="1.85545"
                           yFract="0.25618831"
                           z3="0.01207"
                           zFract="0.00166655"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71627"
                           xFract="0.51311808"
                           y3="0.05544"
                           yFract="0.00765479"
                           z3="3.57447"
                           zFract="0.49353927"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5673"
                           xFract="0.49254928"
                           y3="1.85778"
                           yFract="0.25651002"
                           z3="5.38183"
                           zFract="0.74308763"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38301"
                           xFract="0.74325056"
                           y3="0.03528"
                           yFract="0.00487123"
                           z3="5.50097"
                           zFract="0.7595377"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45756"
                           xFract="0.75354393"
                           y3="1.80737"
                           yFract="0.24954974"
                           z3="3.69298"
                           zFract="0.50990235"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62356"
                           xFract="0.50031729"
                           y3="3.64818"
                           yFract="0.50371666"
                           z3="0.09322"
                           zFract="0.0128712"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6387"
                           xFract="0.50240772"
                           y3="5.38847"
                           yFract="0.74400444"
                           z3="1.8916"
                           zFract="0.26117967"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46153"
                           xFract="0.75409208"
                           y3="3.72411"
                           yFract="0.51420057"
                           z3="1.84911"
                           zFract="0.25531293"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4398"
                           xFract="0.75109175"
                           y3="5.34976"
                           yFract="0.73865962"
                           z3="0.04931"
                           zFract="0.0068084"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57305"
                           xFract="0.4933432"
                           y3="3.54135"
                           yFract="0.48896628"
                           z3="3.55988"
                           zFract="0.49152478"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61253"
                           xFract="0.49879434"
                           y3="5.3279"
                           yFract="0.73564133"
                           z3="5.38119"
                           zFract="0.74299926"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44417"
                           xFract="0.75169513"
                           y3="3.56387"
                           yFract="0.49207569"
                           z3="5.44898"
                           zFract="0.75235926"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42209"
                           xFract="0.74864647"
                           y3="5.51538"
                           yFract="0.76152733"
                           z3="3.64968"
                           zFract="0.50392377"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4s5;s1;s5s6;;s3;s8s10;s3s10s11;s6s8s10s11;s9;s4s6s8s13;s3s7s10s11s13s15;s3s12;s8s11;s17;s2s18;s18;s4s8s15s21;s21s22;s2s18s21s22s23;s11s12s18s20;s3s11s12s16s17s19s25;s2s18s20s24s25s26;s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s29;s9s14s22s24s29s30;s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.819">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05484"
                           xFract="0.00757195"
                           y3="7.23713"
                           yFract="0.99925523"
                           z3="7.21997"
                           zFract="0.99688589"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21855"
                           xFract="0.99668983"
                           y3="1.74937"
                           yFract="0.24154148"
                           z3="1.68978"
                           zFract="0.23331369"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85316"
                           xFract="0.25587212"
                           y3="7.23718"
                           yFract="0.99926214"
                           z3="1.81143"
                           zFract="0.25011032"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76253"
                           xFract="0.24335853"
                           y3="1.77196"
                           yFract="0.24466056"
                           z3="7.19545"
                           zFract="0.99350033"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05867"
                           xFract="0.00810077"
                           y3="0.02748"
                           yFract="0.00379426"
                           z3="3.55952"
                           zFract="0.49147507"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04219"
                           xFract="0.00582532"
                           y3="1.79595"
                           yFract="0.24797294"
                           z3="5.44931"
                           zFract="0.75240482"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77973"
                           xFract="0.24573339"
                           y3="7.21781"
                           yFract="0.99658765"
                           z3="5.41432"
                           zFract="0.74757364"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75929"
                           xFract="0.24291117"
                           y3="1.90756"
                           yFract="0.26338332"
                           z3="3.5875"
                           zFract="0.49533837"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23819"
                           xFract="0.99940159"
                           y3="3.65012"
                           yFract="0.50398452"
                           z3="7.23687"
                           zFract="0.99921933"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08601"
                           xFract="0.01187569"
                           y3="5.55047"
                           yFract="0.76637233"
                           z3="1.79391"
                           zFract="0.24769127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74611"
                           xFract="0.24109137"
                           y3="3.56186"
                           yFract="0.49179816"
                           z3="1.73965"
                           zFract="0.24019941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87792"
                           xFract="0.25929082"
                           y3="5.41859"
                           yFract="0.74816321"
                           z3="0.04125"
                           zFract="0.00569553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04601"
                           xFract="0.00635276"
                           y3="3.63696"
                           yFract="0.50216748"
                           z3="3.6296"
                           zFract="0.50115126"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23148"
                           xFract="0.99847512"
                           y3="5.50247"
                           yFract="0.75974481"
                           z3="5.42967"
                           zFract="0.74969306"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82917"
                           xFract="0.25255974"
                           y3="3.59797"
                           yFract="0.49678399"
                           z3="5.48913"
                           zFract="0.75790291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8099"
                           xFract="0.24989907"
                           y3="5.41119"
                           yFract="0.74714147"
                           z3="3.64078"
                           zFract="0.50269492"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56553"
                           xFract="0.49230489"
                           y3="7.16423"
                           yFract="0.98918968"
                           z3="0.01892"
                           zFract="0.00261235"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68073"
                           xFract="0.50821095"
                           y3="1.8082"
                           yFract="0.24966434"
                           z3="1.82889"
                           zFract="0.25252108"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3972"
                           xFract="0.74520982"
                           y3="7.1941"
                           yFract="0.99331393"
                           z3="1.76645"
                           zFract="0.24389978"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29177"
                           xFract="0.73065274"
                           y3="1.85898"
                           yFract="0.25667571"
                           z3="0.00996"
                           zFract="0.00137521"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70963"
                           xFract="0.51220127"
                           y3="0.05507"
                           yFract="0.0076037"
                           z3="3.57954"
                           zFract="0.4942393"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56659"
                           xFract="0.49245125"
                           y3="1.86245"
                           yFract="0.25715483"
                           z3="5.3863"
                           zFract="0.74370482"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38251"
                           xFract="0.74318152"
                           y3="0.02951"
                           yFract="0.00407455"
                           z3="5.49983"
                           zFract="0.75938029"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44823"
                           xFract="0.75225571"
                           y3="1.80238"
                           yFract="0.24886076"
                           z3="3.69439"
                           zFract="0.51009703"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62331"
                           xFract="0.50028277"
                           y3="3.65564"
                           yFract="0.50474669"
                           z3="0.09063"
                           zFract="0.01251359"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64685"
                           xFract="0.50353302"
                           y3="5.38859"
                           yFract="0.74402101"
                           z3="1.89818"
                           zFract="0.26208819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44709"
                           xFract="0.7520983"
                           y3="3.72688"
                           yFract="0.51458304"
                           z3="1.85562"
                           zFract="0.25621178"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43831"
                           xFract="0.75088602"
                           y3="5.35217"
                           yFract="0.73899237"
                           z3="0.05236"
                           zFract="0.00722952"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57137"
                           xFract="0.49311124"
                           y3="3.55168"
                           yFract="0.49039258"
                           z3="3.55923"
                           zFract="0.49143503"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60868"
                           xFract="0.49826276"
                           y3="5.32243"
                           yFract="0.73488607"
                           z3="5.3814"
                           zFract="0.74302826"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44333"
                           xFract="0.75157915"
                           y3="3.5637"
                           yFract="0.49205222"
                           z3="5.44165"
                           zFract="0.75134718"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42294"
                           xFract="0.74876383"
                           y3="5.51283"
                           yFract="0.76117525"
                           z3="3.64636"
                           zFract="0.50346537"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s4s5;s1;s5s6;;s3;s8s10;s3s10s11;s6s8s10s11;s9;s4s6s8s13;s3s7s10s11s13s15;s3s12;s8s11;s17;s2s18;s8s18;s4s8s15s21;s21s22;s2s18s21s22s23;s11s12s18s20;s3s11s12s16s17s19s25;s2s18s20s24s25s26;s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s29;s9s14s22s24s29s30;s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.820">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05785"
                           xFract="0.00798755"
                           y3="7.24246"
                           yFract="0.99999116"
                           z3="7.21567"
                           zFract="0.99629218"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22544"
                           xFract="0.99764115"
                           y3="1.75369"
                           yFract="0.24213796"
                           z3="1.6937"
                           zFract="0.23385494"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85252"
                           xFract="0.25578376"
                           y3="0.00033"
                           yFract="0.00004556"
                           z3="1.81424"
                           zFract="0.25049831"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77384"
                           xFract="0.24492014"
                           y3="1.77062"
                           yFract="0.24447554"
                           z3="7.19216"
                           zFract="0.99304607"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05996"
                           xFract="0.00827888"
                           y3="0.03133"
                           yFract="0.00432584"
                           z3="3.55623"
                           zFract="0.49102081"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04828"
                           xFract="0.00666618"
                           y3="1.78884"
                           yFract="0.24699124"
                           z3="5.44533"
                           zFract="0.75185529"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77614"
                           xFract="0.24523771"
                           y3="7.21445"
                           yFract="0.99612373"
                           z3="5.40798"
                           zFract="0.74669825"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76066"
                           xFract="0.24310033"
                           y3="1.90202"
                           yFract="0.26261839"
                           z3="3.59087"
                           zFract="0.49580367"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24107"
                           xFract="0.99979924"
                           y3="3.65899"
                           yFract="0.50520923"
                           z3="7.23134"
                           zFract="0.99845579"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07647"
                           xFract="0.01055847"
                           y3="5.53513"
                           yFract="0.76425428"
                           z3="1.79609"
                           zFract="0.24799227"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7524"
                           xFract="0.24195985"
                           y3="3.56073"
                           yFract="0.49164214"
                           z3="1.73487"
                           zFract="0.23953942"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87137"
                           xFract="0.25838644"
                           y3="5.41136"
                           yFract="0.74716494"
                           z3="0.04966"
                           zFract="0.00685673"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03894"
                           xFract="0.00537658"
                           y3="3.63315"
                           yFract="0.50164142"
                           z3="3.62822"
                           zFract="0.50096071"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22233"
                           xFract="0.99721175"
                           y3="5.5063"
                           yFract="0.76027363"
                           z3="5.42801"
                           zFract="0.74946386"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83568"
                           xFract="0.2534586"
                           y3="3.60811"
                           yFract="0.49818406"
                           z3="5.49599"
                           zFract="0.75885009"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81543"
                           xFract="0.25066261"
                           y3="5.41183"
                           yFract="0.74722983"
                           z3="3.63601"
                           zFract="0.50203631"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56349"
                           xFract="0.49202322"
                           y3="7.15486"
                           yFract="0.98789593"
                           z3="0.01219"
                           zFract="0.00168311"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68411"
                           xFract="0.50867764"
                           y3="1.80979"
                           yFract="0.24988388"
                           z3="1.83493"
                           zFract="0.25335505"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40279"
                           xFract="0.74598165"
                           y3="7.19241"
                           yFract="0.99308059"
                           z3="1.76918"
                           zFract="0.24427672"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.30007"
                           xFract="0.73179875"
                           y3="1.86209"
                           yFract="0.25710512"
                           z3="0.00774"
                           zFract="0.00106869"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70208"
                           xFract="0.51115882"
                           y3="0.05444"
                           yFract="0.00751672"
                           z3="3.58518"
                           zFract="0.49501804"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56598"
                           xFract="0.49236703"
                           y3="1.86655"
                           yFract="0.25772093"
                           z3="5.39117"
                           zFract="0.74437724"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38216"
                           xFract="0.7431332"
                           y3="0.02357"
                           yFract="0.00325439"
                           z3="5.49867"
                           zFract="0.75922013"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4394"
                           xFract="0.75103652"
                           y3="1.79756"
                           yFract="0.24819524"
                           z3="3.69511"
                           zFract="0.51019645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62289"
                           xFract="0.50022478"
                           y3="3.66275"
                           yFract="0.50572839"
                           z3="0.08757"
                           zFract="0.01209109"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6544"
                           xFract="0.50457548"
                           y3="5.38907"
                           yFract="0.74408728"
                           z3="1.90444"
                           zFract="0.26295253"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4333"
                           xFract="0.75019427"
                           y3="3.72871"
                           yFract="0.51483571"
                           z3="1.86237"
                           zFract="0.25714378"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43681"
                           xFract="0.75067891"
                           y3="5.35532"
                           yFract="0.7394273"
                           z3="0.05469"
                           zFract="0.00755123"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5701"
                           xFract="0.49293589"
                           y3="3.56243"
                           yFract="0.49187687"
                           z3="3.55895"
                           zFract="0.49139637"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60513"
                           xFract="0.4977726"
                           y3="5.31764"
                           yFract="0.7342247"
                           z3="5.38187"
                           zFract="0.74309315"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44251"
                           xFract="0.75146593"
                           y3="3.56411"
                           yFract="0.49210883"
                           z3="5.43417"
                           zFract="0.75031439"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42426"
                           xFract="0.74894609"
                           y3="5.50976"
                           yFract="0.76075136"
                           z3="3.64324"
                           zFract="0.50303458"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;s1;s3s5s6;;;s8s10;s10s11;s6s8s10s11;s9;s4s6s8s13;s7s10s11s13s15;s12;s3s8s11;s17;s2s18;s3s8s18;s4s8s15s21;s21s22;s2s18s21s22s23;s11s12s18s20;s11s12s16s17s19s25;s2s18s20s24s25s26;s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s29;s9s14s22s24s29s30;s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.821">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06018"
                           xFract="0.00830926"
                           y3="0.00499"
                           yFract="0.00068899"
                           z3="7.21147"
                           zFract="0.99571227"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23188"
                           xFract="0.99853035"
                           y3="1.75844"
                           yFract="0.24279381"
                           z3="1.69827"
                           zFract="0.23448593"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85212"
                           xFract="0.25572853"
                           y3="0.00628"
                           yFract="0.0008671"
                           z3="1.81722"
                           zFract="0.25090977"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78587"
                           xFract="0.24658116"
                           y3="1.76946"
                           yFract="0.24431538"
                           z3="7.1893"
                           zFract="0.99265118"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06073"
                           xFract="0.0083852"
                           y3="0.03522"
                           yFract="0.00486295"
                           z3="3.55338"
                           zFract="0.4906273"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05375"
                           xFract="0.00742145"
                           y3="1.78192"
                           yFract="0.24603577"
                           z3="5.44125"
                           zFract="0.75129195"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77333"
                           xFract="0.24484972"
                           y3="7.21115"
                           yFract="0.99566808"
                           z3="5.40146"
                           zFract="0.74579801"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76224"
                           xFract="0.24331849"
                           y3="1.89564"
                           yFract="0.26173748"
                           z3="3.59421"
                           zFract="0.49626484"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00123"
                           xFract="0.00016983"
                           y3="3.66759"
                           yFract="0.50639667"
                           z3="7.22579"
                           zFract="0.99768948"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06652"
                           xFract="0.00918464"
                           y3="5.51905"
                           yFract="0.76203406"
                           z3="1.79841"
                           zFract="0.2483126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75882"
                           xFract="0.24284628"
                           y3="3.55989"
                           yFract="0.49152616"
                           z3="1.73054"
                           zFract="0.23894156"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86439"
                           xFract="0.25742269"
                           y3="5.40424"
                           yFract="0.74618186"
                           z3="0.05761"
                           zFract="0.00795441"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03138"
                           xFract="0.00433274"
                           y3="3.62955"
                           yFract="0.50114435"
                           z3="3.6268"
                           zFract="0.50076465"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21319"
                           xFract="0.99594975"
                           y3="5.50953"
                           yFract="0.76071961"
                           z3="5.42636"
                           zFract="0.74923604"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84168"
                           xFract="0.25428704"
                           y3="3.61852"
                           yFract="0.4996214"
                           z3="5.50254"
                           zFract="0.75975447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82096"
                           xFract="0.25142616"
                           y3="5.41252"
                           yFract="0.7473251"
                           z3="3.63113"
                           zFract="0.50136251"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56191"
                           xFract="0.49180507"
                           y3="7.14602"
                           yFract="0.98667536"
                           z3="0.00522"
                           zFract="0.00072074"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68697"
                           xFract="0.50907253"
                           y3="1.81133"
                           yFract="0.25009651"
                           z3="1.84069"
                           zFract="0.25415035"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40872"
                           xFract="0.74680042"
                           y3="7.19118"
                           yFract="0.99291076"
                           z3="1.77178"
                           zFract="0.24463571"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.30914"
                           xFract="0.73305107"
                           y3="1.86478"
                           yFract="0.25747654"
                           z3="0.00543"
                           zFract="0.00074974"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69368"
                           xFract="0.509999"
                           y3="0.05353"
                           yFract="0.00739107"
                           z3="3.59137"
                           zFract="0.49587271"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56549"
                           xFract="0.49229937"
                           y3="1.87007"
                           yFract="0.25820695"
                           z3="5.39641"
                           zFract="0.74510074"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38194"
                           xFract="0.74310282"
                           y3="0.01751"
                           yFract="0.00241767"
                           z3="5.4975"
                           zFract="0.75905858"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43111"
                           xFract="0.74989189"
                           y3="1.7929"
                           yFract="0.24755182"
                           z3="3.69517"
                           zFract="0.51020473"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62237"
                           xFract="0.50015299"
                           y3="3.66942"
                           yFract="0.50664934"
                           z3="0.08406"
                           zFract="0.01160645"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66125"
                           xFract="0.50552128"
                           y3="5.39001"
                           yFract="0.74421707"
                           z3="1.91032"
                           zFract="0.2637644"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42027"
                           xFract="0.74839517"
                           y3="3.72956"
                           yFract="0.51495307"
                           z3="1.86927"
                           zFract="0.25809649"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43532"
                           xFract="0.75047318"
                           y3="5.35916"
                           yFract="0.73995751"
                           z3="0.0563"
                           zFract="0.00777353"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56919"
                           xFract="0.49281024"
                           y3="3.5735"
                           yFract="0.49340534"
                           z3="3.55907"
                           zFract="0.49141294"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60191"
                           xFract="0.497328"
                           y3="5.31362"
                           yFract="0.73366964"
                           z3="5.38261"
                           zFract="0.74319533"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44176"
                           xFract="0.75136237"
                           y3="3.56505"
                           yFract="0.49223862"
                           z3="5.42657"
                           zFract="0.74926504"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42602"
                           xFract="0.74918909"
                           y3="5.50624"
                           yFract="0.76026534"
                           z3="3.64036"
                           zFract="0.50263693"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4s5;;s3s5s6;s4s6;;s8s10;s10s11;s6s8s10s11;;s4s6s8s9s13;s7s10s11s13s15;s12;s3s8s11;s17;s2s18;s3s8s18;s4s8s15s21;s21s22;s2s18s21s22s23;s11s12s18s20;s11s12s16s17s19s25;s2s18s20s24s25s26;s17s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s29;s14s22s24s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.822">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06183"
                           xFract="0.00853708"
                           y3="0.00975"
                           yFract="0.00134622"
                           z3="7.20745"
                           zFract="0.99515721"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23784"
                           xFract="0.99935326"
                           y3="1.76364"
                           yFract="0.24351179"
                           z3="1.7034"
                           zFract="0.23519425"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85194"
                           xFract="0.25570367"
                           y3="0.01242"
                           yFract="0.00171487"
                           z3="1.82029"
                           zFract="0.25133365"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79854"
                           xFract="0.24833055"
                           y3="1.76848"
                           yFract="0.24418007"
                           z3="7.18688"
                           zFract="0.99231704"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06096"
                           xFract="0.00841696"
                           y3="0.03909"
                           yFract="0.00539729"
                           z3="3.55096"
                           zFract="0.49029316"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05857"
                           xFract="0.00808696"
                           y3="1.77529"
                           yFract="0.24512035"
                           z3="5.43711"
                           zFract="0.75072033"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77135"
                           xFract="0.24457634"
                           y3="7.2079"
                           yFract="0.99521935"
                           z3="5.39479"
                           zFract="0.74487706"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76408"
                           xFract="0.24357254"
                           y3="1.88858"
                           yFract="0.26076268"
                           z3="3.5975"
                           zFract="0.4967191"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00367"
                           xFract="0.00050673"
                           y3="3.67584"
                           yFract="0.50753577"
                           z3="7.22025"
                           zFract="0.99692455"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05626"
                           xFract="0.00776801"
                           y3="5.50237"
                           yFract="0.759731"
                           z3="1.80089"
                           zFract="0.24865503"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76536"
                           xFract="0.24374928"
                           y3="3.55929"
                           yFract="0.49144331"
                           z3="1.72671"
                           zFract="0.23841274"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85701"
                           xFract="0.25640371"
                           y3="5.39735"
                           yFract="0.74523053"
                           z3="0.0651"
                           zFract="0.00898858"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02345"
                           xFract="0.00323782"
                           y3="3.62614"
                           yFract="0.50067352"
                           z3="3.62535"
                           zFract="0.50056444"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20413"
                           xFract="0.99469881"
                           y3="5.51214"
                           yFract="0.76107998"
                           z3="5.4247"
                           zFract="0.74900684"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84708"
                           xFract="0.25503264"
                           y3="3.62911"
                           yFract="0.5010836"
                           z3="5.50869"
                           zFract="0.76060362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8264"
                           xFract="0.25217728"
                           y3="5.41322"
                           yFract="0.74742176"
                           z3="3.62615"
                           zFract="0.5006749"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56079"
                           xFract="0.49165042"
                           y3="7.13773"
                           yFract="0.98553073"
                           z3="7.24058"
                           zFract="0.99973159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68935"
                           xFract="0.50940114"
                           y3="1.81279"
                           yFract="0.2502981"
                           z3="1.8461"
                           zFract="0.25489733"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41494"
                           xFract="0.74765924"
                           y3="7.19046"
                           yFract="0.99281135"
                           z3="1.77424"
                           zFract="0.24497537"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31893"
                           xFract="0.73440281"
                           y3="1.86706"
                           yFract="0.25779134"
                           z3="0.00307"
                           zFract="0.00042389"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68449"
                           xFract="0.50873011"
                           y3="0.05233"
                           yFract="0.00722538"
                           z3="3.59807"
                           zFract="0.4967978"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56514"
                           xFract="0.49225104"
                           y3="1.8730"
                           yFract="0.2586115"
                           z3="5.40197"
                           zFract="0.74586843"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38182"
                           xFract="0.74308625"
                           y3="0.01137"
                           yFract="0.00156989"
                           z3="5.49631"
                           zFract="0.75889427"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42337"
                           xFract="0.7488232"
                           y3="1.7884"
                           yFract="0.24693049"
                           z3="3.69458"
                           zFract="0.51012327"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62181"
                           xFract="0.50007566"
                           y3="3.67561"
                           yFract="0.50750401"
                           z3="0.08015"
                           zFract="0.01106658"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66734"
                           xFract="0.50636215"
                           y3="5.39149"
                           yFract="0.74442142"
                           z3="1.91574"
                           zFract="0.26451276"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40809"
                           xFract="0.74671344"
                           y3="3.72934"
                           yFract="0.5149227"
                           z3="1.87625"
                           zFract="0.25906024"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43385"
                           xFract="0.75027021"
                           y3="5.36366"
                           yFract="0.74057884"
                           z3="0.05718"
                           zFract="0.00789504"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56859"
                           xFract="0.4927274"
                           y3="3.58476"
                           yFract="0.49496004"
                           z3="3.55964"
                           zFract="0.49149164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59908"
                           xFract="0.49693726"
                           y3="5.31041"
                           yFract="0.73322643"
                           z3="5.38362"
                           zFract="0.74333478"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44107"
                           xFract="0.7512671"
                           y3="3.56652"
                           yFract="0.49244159"
                           z3="5.41891"
                           zFract="0.74820739"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42822"
                           xFract="0.74949286"
                           y3="5.50232"
                           yFract="0.7597241"
                           z3="3.63777"
                           zFract="0.50227932"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s1;s3;s1s4s5;;s3s5s6;s4s6;;s8s10;s10s11;s6s8s10s11;;s4s6s8s9s13;s7s10s11s13s15;s7;s3s8s11;;s2s18;s3s8s18;s4s8s15s21;s21s22;s18s21s22s23;s11s12s18s20;s11s12s16s19s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s29;s14s22s24s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.823">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06285"
                           xFract="0.00867791"
                           y3="0.01418"
                           yFract="0.00195788"
                           z3="7.2037"
                           zFract="0.99463944"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00079"
                           xFract="0.00010908"
                           y3="1.76928"
                           yFract="0.24429053"
                           z3="1.70904"
                           zFract="0.23597298"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85195"
                           xFract="0.25570506"
                           y3="0.01867"
                           yFract="0.00257783"
                           z3="1.8234"
                           zFract="0.25176306"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81177"
                           xFract="0.25015727"
                           y3="1.76769"
                           yFract="0.24407099"
                           z3="7.18491"
                           zFract="0.99204504"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.06064"
                           xFract="0.00837277"
                           y3="0.04287"
                           yFract="0.00591921"
                           z3="3.54893"
                           zFract="0.49001287"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06272"
                           xFract="0.00865996"
                           y3="1.76902"
                           yFract="0.24425463"
                           z3="5.43293"
                           zFract="0.75014318"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77018"
                           xFract="0.24441479"
                           y3="7.20466"
                           yFract="0.99477199"
                           z3="5.38804"
                           zFract="0.74394507"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7662"
                           xFract="0.24386526"
                           y3="1.88096"
                           yFract="0.25971056"
                           z3="3.60074"
                           zFract="0.49716646"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00584"
                           xFract="0.00080635"
                           y3="3.68365"
                           yFract="0.50861412"
                           z3="7.21474"
                           zFract="0.99616377"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04577"
                           xFract="0.00631962"
                           y3="5.48522"
                           yFract="0.75736304"
                           z3="1.80351"
                           zFract="0.24901678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77197"
                           xFract="0.24466194"
                           y3="3.5589"
                           yFract="0.49138947"
                           z3="1.72346"
                           zFract="0.237964"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84927"
                           xFract="0.25533502"
                           y3="5.39081"
                           yFract="0.74432753"
                           z3="0.07213"
                           zFract="0.00995924"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01524"
                           xFract="0.00210424"
                           y3="3.6229"
                           yFract="0.50022616"
                           z3="3.62388"
                           zFract="0.50036148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19519"
                           xFract="0.99346443"
                           y3="5.51412"
                           yFract="0.76135336"
                           z3="5.42299"
                           zFract="0.74877073"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8518"
                           xFract="0.25568434"
                           y3="3.63979"
                           yFract="0.50255822"
                           z3="5.51435"
                           zFract="0.76138512"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83163"
                           xFract="0.2528994"
                           y3="5.41393"
                           yFract="0.74751979"
                           z3="3.62106"
                           zFract="0.49997211"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5601"
                           xFract="0.49155515"
                           y3="7.13002"
                           yFract="0.98446619"
                           z3="7.23329"
                           zFract="0.99872503"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69125"
                           xFract="0.50966348"
                           y3="1.81414"
                           yFract="0.2504845"
                           z3="1.85112"
                           zFract="0.25559045"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4214"
                           xFract="0.7485512"
                           y3="7.19027"
                           yFract="0.99278511"
                           z3="1.77656"
                           zFract="0.2452957"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32939"
                           xFract="0.73584706"
                           y3="1.86894"
                           yFract="0.25805092"
                           z3="0.00068"
                           zFract="0.00009389"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6746"
                           xFract="0.50736456"
                           y3="0.05081"
                           yFract="0.00701551"
                           z3="3.60524"
                           zFract="0.49778779"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56494"
                           xFract="0.49222343"
                           y3="1.87536"
                           yFract="0.25893735"
                           z3="5.4078"
                           zFract="0.7466734"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38178"
                           xFract="0.74308073"
                           y3="0.0052"
                           yFract="0.00071798"
                           z3="5.49512"
                           zFract="0.75872997"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4162"
                           xFract="0.74783321"
                           y3="1.78408"
                           yFract="0.24633401"
                           z3="3.6934"
                           zFract="0.50996034"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6213"
                           xFract="0.50000525"
                           y3="3.68127"
                           yFract="0.50828551"
                           z3="0.07588"
                           zFract="0.01047701"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6726"
                           xFract="0.50708841"
                           y3="5.3936"
                           yFract="0.74471275"
                           z3="1.9206"
                           zFract="0.2651838"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39684"
                           xFract="0.74516011"
                           y3="3.72802"
                           yFract="0.51474044"
                           z3="1.88319"
                           zFract="0.26001847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43241"
                           xFract="0.75007138"
                           y3="5.36877"
                           yFract="0.74128439"
                           z3="0.05735"
                           zFract="0.00791851"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56824"
                           xFract="0.49267907"
                           y3="3.59607"
                           yFract="0.49652165"
                           z3="3.5607"
                           zFract="0.491638"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59668"
                           xFract="0.49660588"
                           y3="5.30809"
                           yFract="0.7329061"
                           z3="5.38488"
                           zFract="0.74350875"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44046"
                           xFract="0.75118287"
                           y3="3.56848"
                           yFract="0.49271221"
                           z3="5.41122"
                           zFract="0.74714561"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43082"
                           xFract="0.74985185"
                           y3="5.49809"
                           yFract="0.75914005"
                           z3="3.63552"
                           zFract="0.50196865"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s4s6;;s2s8s10;s10s11;s2s6s8s10s11;;s4s6s8s9s13;s7s10s11s13s15;s7;s3s8s11;;s18;s3s8s18;s4s8s15s21;s21s22;s18s21s22s23;s11s12s18s20;s11s12s16s19s25;s18s20s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s29;s14s22s24s29s30;s14s19s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.824">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06325"
                           xFract="0.00873314"
                           y3="0.01827"
                           yFract="0.0025226"
                           z3="7.20028"
                           zFract="0.99416723"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00578"
                           xFract="0.00079806"
                           y3="1.77538"
                           yFract="0.24513277"
                           z3="1.71512"
                           zFract="0.23681247"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85214"
                           xFract="0.25573129"
                           y3="0.02493"
                           yFract="0.00344217"
                           z3="1.82649"
                           zFract="0.25218971"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82545"
                           xFract="0.25204611"
                           y3="1.76706"
                           yFract="0.243984"
                           z3="7.18339"
                           zFract="0.99183517"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05974"
                           xFract="0.00824851"
                           y3="0.04649"
                           yFract="0.00641903"
                           z3="3.54726"
                           zFract="0.48978229"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0662"
                           xFract="0.00914046"
                           y3="1.76318"
                           yFract="0.24344828"
                           z3="5.42874"
                           zFract="0.74956465"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76984"
                           xFract="0.24436785"
                           y3="7.20142"
                           yFract="0.99432463"
                           z3="5.38126"
                           zFract="0.74300893"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76862"
                           xFract="0.2441994"
                           y3="1.87293"
                           yFract="0.25860184"
                           z3="3.60395"
                           zFract="0.49760967"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0077"
                           xFract="0.00106317"
                           y3="3.69093"
                           yFract="0.5096193"
                           z3="7.20926"
                           zFract="0.99540713"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03513"
                           xFract="0.00485052"
                           y3="5.46771"
                           yFract="0.75494538"
                           z3="1.80629"
                           zFract="0.24940062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77865"
                           xFract="0.24558427"
                           y3="3.55866"
                           yFract="0.49135633"
                           z3="1.72082"
                           zFract="0.23759949"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84119"
                           xFract="0.25421939"
                           y3="5.38476"
                           yFract="0.74349219"
                           z3="0.07872"
                           zFract="0.01086914"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00686"
                           xFract="0.00094718"
                           y3="3.6198"
                           yFract="0.49979814"
                           z3="3.62242"
                           zFract="0.50015989"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18646"
                           xFract="0.99225905"
                           y3="5.51548"
                           yFract="0.76154114"
                           z3="5.42123"
                           zFract="0.74852772"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85576"
                           xFract="0.25623112"
                           y3="3.65047"
                           yFract="0.50403285"
                           z3="5.51947"
                           zFract="0.76209206"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83655"
                           xFract="0.25357872"
                           y3="5.41463"
                           yFract="0.74761644"
                           z3="3.61587"
                           zFract="0.49925551"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55983"
                           xFract="0.49151787"
                           y3="7.12289"
                           yFract="0.98348173"
                           z3="7.22595"
                           zFract="0.99771157"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69271"
                           xFract="0.50986507"
                           y3="1.81537"
                           yFract="0.25065433"
                           z3="1.85567"
                           zFract="0.25621869"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42806"
                           xFract="0.74947076"
                           y3="7.19066"
                           yFract="0.99283896"
                           z3="1.77873"
                           zFract="0.24559532"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34044"
                           xFract="0.73737277"
                           y3="1.87043"
                           yFract="0.25825665"
                           z3="7.24082"
                           zFract="0.99976472"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66406"
                           xFract="0.50590927"
                           y3="0.04898"
                           yFract="0.00676284"
                           z3="3.61286"
                           zFract="0.49883991"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56494"
                           xFract="0.49222343"
                           y3="1.87716"
                           yFract="0.25918589"
                           z3="5.41387"
                           zFract="0.7475115"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38181"
                           xFract="0.74308487"
                           y3="7.24159"
                           yFract="0.99987104"
                           z3="5.49389"
                           zFract="0.75856014"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40962"
                           xFract="0.74692469"
                           y3="1.77992"
                           yFract="0.24575963"
                           z3="3.69165"
                           zFract="0.50971871"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6209"
                           xFract="0.49995002"
                           y3="3.68637"
                           yFract="0.50898968"
                           z3="0.0713"
                           zFract="0.00984463"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67698"
                           xFract="0.50769317"
                           y3="5.39641"
                           yFract="0.74510074"
                           z3="1.92484"
                           zFract="0.26576923"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38656"
                           xFract="0.74374072"
                           y3="3.72556"
                           yFract="0.51440078"
                           z3="1.89001"
                           zFract="0.26096013"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4310"
                           xFract="0.7498767"
                           y3="5.37443"
                           yFract="0.74206589"
                           z3="0.05682"
                           zFract="0.00784533"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5681"
                           xFract="0.49265974"
                           y3="3.60731"
                           yFract="0.4980736"
                           z3="3.56231"
                           zFract="0.4918603"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59475"
                           xFract="0.4963394"
                           y3="5.3067"
                           yFract="0.73271418"
                           z3="5.3864"
                           zFract="0.74371863"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43995"
                           xFract="0.75111246"
                           y3="3.57091"
                           yFract="0.49304773"
                           z3="5.40356"
                           zFract="0.74608797"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43379"
                           xFract="0.75026193"
                           y3="5.4936"
                           yFract="0.7585201"
                           z3="3.63365"
                           zFract="0.50171045"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s4s6;;s2s8s10;s10s11;s2s6s8s10s11;;s4s6s8s9s13;s7s10s11s13s15;s7;s3s8s11;;;s3s8s18;s4s8s15s20s21;s14s17;s18s21s22;s11s12s18;s11s12s16s19s25;s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s14s20s22s24s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.825">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06308"
                           xFract="0.00870967"
                           y3="0.02201"
                           yFract="0.003039"
                           z3="7.19726"
                           zFract="0.99375025"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01026"
                           xFract="0.00141663"
                           y3="1.78194"
                           yFract="0.24603854"
                           z3="1.72155"
                           zFract="0.23770028"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85248"
                           xFract="0.25577823"
                           y3="0.03115"
                           yFract="0.00430099"
                           z3="1.82949"
                           zFract="0.25260393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8395"
                           xFract="0.25398604"
                           y3="1.7666"
                           yFract="0.24392049"
                           z3="7.18234"
                           zFract="0.99169019"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05826"
                           xFract="0.00804416"
                           y3="0.04989"
                           yFract="0.00688848"
                           z3="3.54593"
                           zFract="0.48959865"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06902"
                           xFract="0.00952983"
                           y3="1.75785"
                           yFract="0.24271235"
                           z3="5.42457"
                           zFract="0.74898889"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77031"
                           xFract="0.24443274"
                           y3="7.19813"
                           yFract="0.99387037"
                           z3="5.37452"
                           zFract="0.74207831"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77137"
                           xFract="0.2445791"
                           y3="1.86461"
                           yFract="0.25745306"
                           z3="3.60712"
                           zFract="0.49804737"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00919"
                           xFract="0.00126889"
                           y3="3.69759"
                           yFract="0.51053887"
                           z3="7.20384"
                           zFract="0.99465877"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0244"
                           xFract="0.00336899"
                           y3="5.44997"
                           yFract="0.75249595"
                           z3="1.80923"
                           zFract="0.24980656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78536"
                           xFract="0.24651075"
                           y3="3.55854"
                           yFract="0.49133976"
                           z3="1.71887"
                           zFract="0.23733025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83281"
                           xFract="0.25306233"
                           y3="5.37931"
                           yFract="0.74273969"
                           z3="0.08487"
                           zFract="0.01171829"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.24093"
                           xFract="0.99977991"
                           y3="3.61681"
                           yFract="0.4993853"
                           z3="3.62098"
                           zFract="0.49996106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17799"
                           xFract="0.99108957"
                           y3="5.51621"
                           yFract="0.76164194"
                           z3="5.4194"
                           zFract="0.74827505"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85888"
                           xFract="0.2566619"
                           y3="3.66103"
                           yFract="0.5054909"
                           z3="5.52395"
                           zFract="0.76271062"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84108"
                           xFract="0.2542042"
                           y3="5.41531"
                           yFract="0.74771033"
                           z3="3.61058"
                           zFract="0.4985251"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55998"
                           xFract="0.49153859"
                           y3="7.11635"
                           yFract="0.98257873"
                           z3="7.2186"
                           zFract="0.99669673"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69372"
                           xFract="0.51000452"
                           y3="1.81644"
                           yFract="0.25080207"
                           z3="1.85973"
                           zFract="0.25677927"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43487"
                           xFract="0.75041104"
                           y3="7.19164"
                           yFract="0.99297427"
                           z3="1.78076"
                           zFract="0.24587561"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.35204"
                           xFract="0.73897442"
                           y3="1.87156"
                           yFract="0.25841267"
                           z3="7.23847"
                           zFract="0.99944025"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6530"
                           xFract="0.50438217"
                           y3="0.04682"
                           yFract="0.0064646"
                           z3="3.62089"
                           zFract="0.49994864"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56516"
                           xFract="0.49225381"
                           y3="1.87841"
                           yFract="0.25935848"
                           z3="5.42013"
                           zFract="0.74837584"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38188"
                           xFract="0.74309453"
                           y3="7.23554"
                           yFract="0.9990357"
                           z3="5.49263"
                           zFract="0.75838616"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40362"
                           xFract="0.74609625"
                           y3="1.77593"
                           yFract="0.24520871"
                           z3="3.68937"
                           zFract="0.5094039"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62069"
                           xFract="0.49992102"
                           y3="3.69085"
                           yFract="0.50960825"
                           z3="0.06645"
                           zFract="0.00917498"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68045"
                           xFract="0.50817229"
                           y3="5.39998"
                           yFract="0.74559366"
                           z3="1.92838"
                           zFract="0.26625801"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37729"
                           xFract="0.74246078"
                           y3="3.72194"
                           yFract="0.51390095"
                           z3="1.8966"
                           zFract="0.26187003"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42964"
                           xFract="0.74968892"
                           y3="5.38061"
                           yFract="0.74291918"
                           z3="0.05561"
                           zFract="0.00767826"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56812"
                           xFract="0.4926625"
                           y3="3.61835"
                           yFract="0.49959793"
                           z3="3.56449"
                           zFract="0.4921613"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59333"
                           xFract="0.49614333"
                           y3="5.30632"
                           yFract="0.73266171"
                           z3="5.38817"
                           zFract="0.74396302"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43952"
                           xFract="0.75105309"
                           y3="3.57378"
                           yFract="0.493444"
                           z3="5.39597"
                           zFract="0.74503999"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4371"
                           xFract="0.75071895"
                           y3="5.48893"
                           yFract="0.75787529"
                           z3="3.63216"
                           zFract="0.50150472"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s4s6;;s2s8s10;s10s11;;s13;s4s6s8s9;s7s10s11s15;s7;s3s8s11;;;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s13s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s13s14s20s22s24s29s30;s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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               </molecule>
               <molecule id="calculation.position.826">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06238"
                           xFract="0.00861302"
                           y3="0.0254"
                           yFract="0.00350706"
                           z3="7.19471"
                           zFract="0.99339816"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01426"
                           xFract="0.00196893"
                           y3="1.78895"
                           yFract="0.24700643"
                           z3="1.72827"
                           zFract="0.23862814"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85293"
                           xFract="0.25584037"
                           y3="0.03724"
                           yFract="0.00514185"
                           z3="1.83233"
                           zFract="0.25299605"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8538"
                           xFract="0.25596049"
                           y3="1.76629"
                           yFract="0.24387769"
                           z3="7.18175"
                           zFract="0.99160873"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05619"
                           xFract="0.00775835"
                           y3="0.05299"
                           yFract="0.00731651"
                           z3="3.54491"
                           zFract="0.48945782"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07117"
                           xFract="0.00982668"
                           y3="1.75307"
                           yFract="0.24205236"
                           z3="5.42047"
                           zFract="0.74842279"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77155"
                           xFract="0.24460395"
                           y3="7.19479"
                           yFract="0.9934092"
                           z3="5.36788"
                           zFract="0.74116151"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77447"
                           xFract="0.24500713"
                           y3="1.85614"
                           yFract="0.25628358"
                           z3="3.61027"
                           zFract="0.4984823"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01029"
                           xFract="0.00142078"
                           y3="3.70356"
                           yFract="0.51136317"
                           z3="7.19847"
                           zFract="0.99391731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01366"
                           xFract="0.00188608"
                           y3="5.43209"
                           yFract="0.7500272"
                           z3="1.81233"
                           zFract="0.25023459"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79209"
                           xFract="0.24743998"
                           y3="3.5585"
                           yFract="0.49133424"
                           z3="1.71765"
                           zFract="0.2371618"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82417"
                           xFract="0.25186938"
                           y3="5.37459"
                           yFract="0.74208798"
                           z3="0.0906"
                           zFract="0.01250945"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23252"
                           xFract="0.99861871"
                           y3="3.6139"
                           yFract="0.4989835"
                           z3="3.61958"
                           zFract="0.49976776"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16987"
                           xFract="0.98996841"
                           y3="5.51632"
                           yFract="0.76165712"
                           z3="5.41749"
                           zFract="0.74801133"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86111"
                           xFract="0.25696981"
                           y3="3.67139"
                           yFract="0.50692134"
                           z3="5.52775"
                           zFract="0.7632353"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84512"
                           xFract="0.25476201"
                           y3="5.41598"
                           yFract="0.74780284"
                           z3="3.60518"
                           zFract="0.4977795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5605"
                           xFract="0.49161038"
                           y3="7.11041"
                           yFract="0.98175857"
                           z3="7.21131"
                           zFract="0.99569018"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69432"
                           xFract="0.51008737"
                           y3="1.81733"
                           yFract="0.25092495"
                           z3="1.86325"
                           zFract="0.25726528"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44178"
                           xFract="0.75136513"
                           y3="7.19323"
                           yFract="0.99319381"
                           z3="1.78263"
                           zFract="0.24613381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36413"
                           xFract="0.74064373"
                           y3="1.87234"
                           yFract="0.25852037"
                           z3="7.23615"
                           zFract="0.99911992"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64149"
                           xFract="0.50279295"
                           y3="0.04434"
                           yFract="0.00612218"
                           z3="3.62928"
                           zFract="0.50110707"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56563"
                           xFract="0.4923187"
                           y3="1.87913"
                           yFract="0.25945789"
                           z3="5.42652"
                           zFract="0.74925813"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38196"
                           xFract="0.74310558"
                           y3="7.22962"
                           yFract="0.9982183"
                           z3="5.49131"
                           zFract="0.75820391"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39819"
                           xFract="0.74534651"
                           y3="1.77209"
                           yFract="0.24467851"
                           z3="3.68662"
                           zFract="0.5090242"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62075"
                           xFract="0.49992931"
                           y3="3.6947"
                           yFract="0.51013984"
                           z3="0.06138"
                           zFract="0.00847495"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6830"
                           xFract="0.50852438"
                           y3="5.40437"
                           yFract="0.74619981"
                           z3="1.93115"
                           zFract="0.26664047"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36906"
                           xFract="0.74132443"
                           y3="3.71714"
                           yFract="0.5132382"
                           z3="1.90287"
                           zFract="0.26273575"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42832"
                           xFract="0.74950666"
                           y3="5.38723"
                           yFract="0.74383323"
                           z3="0.05377"
                           zFract="0.00742421"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56826"
                           xFract="0.49268183"
                           y3="3.62907"
                           yFract="0.50107808"
                           z3="3.56728"
                           zFract="0.49254652"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59246"
                           xFract="0.49602321"
                           y3="5.30699"
                           yFract="0.73275422"
                           z3="5.39017"
                           zFract="0.74423916"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43918"
                           xFract="0.75100614"
                           y3="3.57703"
                           yFract="0.49389274"
                           z3="5.3885"
                           zFract="0.74400858"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44071"
                           xFract="0.75121739"
                           y3="5.48415"
                           yFract="0.7572153"
                           z3="3.63108"
                           zFract="0.5013556"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s4s6;;s2s8s10;s10s11;;s13;s4s6s8s9;s7s10s11s15;s7;s3s8s11;;;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s13s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s13s14s20s22s24s29s30;s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.827">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06121"
                           xFract="0.00845147"
                           y3="0.02844"
                           yFract="0.00392681"
                           z3="7.19266"
                           zFract="0.99311511"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01777"
                           xFract="0.00245356"
                           y3="1.7964"
                           yFract="0.24803508"
                           z3="1.73523"
                           zFract="0.23958913"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85346"
                           xFract="0.25591355"
                           y3="0.04316"
                           yFract="0.00595925"
                           z3="1.83496"
                           zFract="0.25335919"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86825"
                           xFract="0.25795565"
                           y3="1.76613"
                           yFract="0.2438556"
                           z3="7.18163"
                           zFract="0.99159216"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05353"
                           xFract="0.00739107"
                           y3="0.05574"
                           yFract="0.00769621"
                           z3="3.54418"
                           zFract="0.48935703"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07267"
                           xFract="0.01003379"
                           y3="1.74889"
                           yFract="0.24147521"
                           z3="5.41645"
                           zFract="0.74786773"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77352"
                           xFract="0.24487596"
                           y3="7.19137"
                           yFract="0.99293699"
                           z3="5.36142"
                           zFract="0.74026955"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77793"
                           xFract="0.24548486"
                           y3="1.84763"
                           yFract="0.25510858"
                           z3="3.61339"
                           zFract="0.49891309"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01095"
                           xFract="0.0015119"
                           y3="3.70875"
                           yFract="0.51207977"
                           z3="7.19318"
                           zFract="0.99318691"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00296"
                           xFract="0.0004087"
                           y3="5.41417"
                           yFract="0.74755292"
                           z3="1.81558"
                           zFract="0.25068333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79882"
                           xFract="0.24836921"
                           y3="3.55851"
                           yFract="0.49133562"
                           z3="1.71719"
                           zFract="0.23709828"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81531"
                           xFract="0.25064605"
                           y3="5.37071"
                           yFract="0.74155225"
                           z3="0.09593"
                           zFract="0.01324538"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22424"
                           xFract="0.99747547"
                           y3="3.61103"
                           yFract="0.49858723"
                           z3="3.61824"
                           zFract="0.49958274"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16217"
                           xFract="0.98890525"
                           y3="5.51582"
                           yFract="0.76158809"
                           z3="5.41549"
                           zFract="0.74773518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86239"
                           xFract="0.25714654"
                           y3="3.68147"
                           yFract="0.50831312"
                           z3="5.53079"
                           zFract="0.76365505"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84857"
                           xFract="0.25523837"
                           y3="5.4166"
                           yFract="0.74788844"
                           z3="3.59969"
                           zFract="0.49702148"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56138"
                           xFract="0.49173189"
                           y3="7.10509"
                           yFract="0.98102402"
                           z3="7.20413"
                           zFract="0.99469881"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69452"
                           xFract="0.51011498"
                           y3="1.81802"
                           yFract="0.25102022"
                           z3="1.8662"
                           zFract="0.2576726"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44876"
                           xFract="0.75232888"
                           y3="7.19543"
                           yFract="0.99349757"
                           z3="1.78437"
                           zFract="0.24637405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37667"
                           xFract="0.74237517"
                           y3="1.8728"
                           yFract="0.25858389"
                           z3="7.23388"
                           zFract="0.99880649"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62966"
                           xFract="0.50115954"
                           y3="0.04154"
                           yFract="0.00573557"
                           z3="3.6380"
                           zFract="0.50231107"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56639"
                           xFract="0.49242364"
                           y3="1.87936"
                           yFract="0.25948965"
                           z3="5.43298"
                           zFract="0.75015009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38206"
                           xFract="0.74311939"
                           y3="7.22391"
                           yFract="0.9974299"
                           z3="5.48991"
                           zFract="0.75801061"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39333"
                           xFract="0.74467548"
                           y3="1.7684"
                           yFract="0.24416902"
                           z3="3.68342"
                           zFract="0.50858237"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62113"
                           xFract="0.49998177"
                           y3="3.69792"
                           yFract="0.51058443"
                           z3="0.05614"
                           zFract="0.00775144"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68463"
                           xFract="0.50874944"
                           y3="5.40961"
                           yFract="0.74692331"
                           z3="1.93308"
                           zFract="0.26690695"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36187"
                           xFract="0.74033169"
                           y3="3.71116"
                           yFract="0.51241252"
                           z3="1.90871"
                           zFract="0.2635421"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42704"
                           xFract="0.74932993"
                           y3="5.39424"
                           yFract="0.74480112"
                           z3="0.05134"
                           zFract="0.00708869"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56849"
                           xFract="0.49271359"
                           y3="3.63937"
                           yFract="0.50250023"
                           z3="3.5707"
                           zFract="0.49301873"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59216"
                           xFract="0.49598179"
                           y3="5.30874"
                           yFract="0.73299585"
                           z3="5.3924"
                           zFract="0.74454707"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43891"
                           xFract="0.75096886"
                           y3="3.58064"
                           yFract="0.49439118"
                           z3="5.38121"
                           zFract="0.74300203"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44456"
                           xFract="0.75174898"
                           y3="5.47933"
                           yFract="0.75654979"
                           z3="3.63041"
                           zFract="0.5012631"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s4s6;;s2s8s10;s10s11;;s13;s4s6s8s9;s7s10s11s15;s7;s3s8s11;;;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s13s18s24s25s26;s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s13s14s20s22s24s29s30;s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.828">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05961"
                           xFract="0.00823056"
                           y3="0.03114"
                           yFract="0.00429961"
                           z3="7.19116"
                           zFract="0.992908"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02081"
                           xFract="0.00287331"
                           y3="1.8043"
                           yFract="0.24912586"
                           z3="1.74235"
                           zFract="0.24057221"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85405"
                           xFract="0.25599501"
                           y3="0.04884"
                           yFract="0.00674351"
                           z3="1.83731"
                           zFract="0.25368366"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88274"
                           xFract="0.25995634"
                           y3="1.76611"
                           yFract="0.24385283"
                           z3="7.1820"
                           zFract="0.99164324"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.05029"
                           xFract="0.00694371"
                           y3="0.05808"
                           yFract="0.0080193"
                           z3="3.54373"
                           zFract="0.48929489"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07353"
                           xFract="0.01015254"
                           y3="1.74536"
                           yFract="0.24098781"
                           z3="5.41255"
                           zFract="0.74732925"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77616"
                           xFract="0.24524047"
                           y3="7.18785"
                           yFract="0.99245097"
                           z3="5.35522"
                           zFract="0.7394135"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78176"
                           xFract="0.24601368"
                           y3="1.83921"
                           yFract="0.253946"
                           z3="3.6165"
                           zFract="0.49934249"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01115"
                           xFract="0.00153952"
                           y3="3.7131"
                           yFract="0.51268039"
                           z3="7.18796"
                           zFract="0.99246616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23488"
                           xFract="0.99894457"
                           y3="5.3963"
                           yFract="0.74508555"
                           z3="1.81899"
                           zFract="0.25115416"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80552"
                           xFract="0.24929431"
                           y3="3.55854"
                           yFract="0.49133976"
                           z3="1.71754"
                           zFract="0.23714661"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80627"
                           xFract="0.24939786"
                           y3="5.36776"
                           yFract="0.74114494"
                           z3="0.10085"
                           zFract="0.0139247"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21619"
                           xFract="0.99636397"
                           y3="3.60817"
                           yFract="0.49819234"
                           z3="3.6170"
                           zFract="0.49941153"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15497"
                           xFract="0.98791112"
                           y3="5.51473"
                           yFract="0.76143759"
                           z3="5.4134"
                           zFract="0.74744661"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86268"
                           xFract="0.25718658"
                           y3="3.6912"
                           yFract="0.50965658"
                           z3="5.53302"
                           zFract="0.76396295"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85136"
                           xFract="0.25562359"
                           y3="5.41719"
                           yFract="0.74796991"
                           z3="3.59411"
                           zFract="0.49625103"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56259"
                           xFract="0.49189896"
                           y3="7.10038"
                           yFract="0.98037369"
                           z3="7.19711"
                           zFract="0.99372953"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69433"
                           xFract="0.51008875"
                           y3="1.81849"
                           yFract="0.25108512"
                           z3="1.86855"
                           zFract="0.25799707"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45576"
                           xFract="0.7532954"
                           y3="7.19825"
                           yFract="0.99388694"
                           z3="1.78597"
                           zFract="0.24659497"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3896"
                           xFract="0.74416046"
                           y3="1.87295"
                           yFract="0.2586046"
                           z3="7.23168"
                           zFract="0.99850273"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61761"
                           xFract="0.49949576"
                           y3="0.03843"
                           yFract="0.00530616"
                           z3="3.64699"
                           zFract="0.50355235"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56749"
                           xFract="0.49257552"
                           y3="1.8791"
                           yFract="0.25945375"
                           z3="5.43947"
                           zFract="0.75104618"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38215"
                           xFract="0.74313181"
                           y3="7.21845"
                           yFract="0.99667602"
                           z3="5.48841"
                           zFract="0.7578035"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38902"
                           xFract="0.74408038"
                           y3="1.76484"
                           yFract="0.24367748"
                           z3="3.67983"
                           zFract="0.50808668"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62189"
                           xFract="0.50008671"
                           y3="3.70048"
                           yFract="0.5109379"
                           z3="0.05079"
                           zFract="0.00701275"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68538"
                           xFract="0.50885299"
                           y3="5.41572"
                           yFract="0.74776694"
                           z3="1.93412"
                           zFract="0.26705055"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3557"
                           xFract="0.73947977"
                           y3="3.70402"
                           yFract="0.51142668"
                           z3="1.91405"
                           zFract="0.26427941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42583"
                           xFract="0.74916286"
                           y3="5.40157"
                           yFract="0.7458132"
                           z3="0.04836"
                           zFract="0.00667723"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56877"
                           xFract="0.49275225"
                           y3="3.64913"
                           yFract="0.50384783"
                           z3="3.57478"
                           zFract="0.49358207"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59244"
                           xFract="0.49602045"
                           y3="5.31161"
                           yFract="0.73339212"
                           z3="5.39485"
                           zFract="0.74488535"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43871"
                           xFract="0.75094125"
                           y3="3.58456"
                           yFract="0.49493243"
                           z3="5.37413"
                           zFract="0.74202447"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44861"
                           xFract="0.75230817"
                           y3="5.47453"
                           yFract="0.75588704"
                           z3="3.63013"
                           zFract="0.50122444"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
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                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a9" order="S"/>
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                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s6;;s2s8;s11;s10;s13;s4s6s8s9;s7s11s15;s7;s3s8s11;s10;;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s13s14s20s22s24s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.829">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05763"
                           xFract="0.00795717"
                           y3="0.03351"
                           yFract="0.00462684"
                           z3="7.19024"
                           zFract="0.99278097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02339"
                           xFract="0.00322954"
                           y3="1.81263"
                           yFract="0.25027601"
                           z3="1.74959"
                           zFract="0.24157186"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85466"
                           xFract="0.25607923"
                           y3="0.05425"
                           yFract="0.00749048"
                           z3="1.83934"
                           zFract="0.25396395"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.89717"
                           xFract="0.26194873"
                           y3="1.76621"
                           yFract="0.24386664"
                           z3="7.18285"
                           zFract="0.99176061"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.04648"
                           xFract="0.00641765"
                           y3="0.05996"
                           yFract="0.00827888"
                           z3="3.54352"
                           zFract="0.4892659"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07377"
                           xFract="0.01018568"
                           y3="1.7425"
                           yFract="0.24059292"
                           z3="5.40881"
                           zFract="0.74681285"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7794"
                           xFract="0.24568783"
                           y3="7.18423"
                           yFract="0.99195115"
                           z3="5.34935"
                           zFract="0.73860301"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78596"
                           xFract="0.24659359"
                           y3="1.83098"
                           yFract="0.25280966"
                           z3="3.61961"
                           zFract="0.4997719"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01085"
                           xFract="0.0014981"
                           y3="3.71654"
                           yFract="0.51315536"
                           z3="7.18282"
                           zFract="0.99175647"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22441"
                           xFract="0.99749894"
                           y3="5.37854"
                           yFract="0.74263337"
                           z3="1.82254"
                           zFract="0.25164432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81221"
                           xFract="0.25021802"
                           y3="3.55856"
                           yFract="0.49134252"
                           z3="1.71871"
                           zFract="0.23730815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79709"
                           xFract="0.24813035"
                           y3="5.36584"
                           yFract="0.74087984"
                           z3="0.10539"
                           zFract="0.01455156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20847"
                           xFract="0.99529805"
                           y3="3.60527"
                           yFract="0.49779193"
                           z3="3.61587"
                           zFract="0.49925551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14836"
                           xFract="0.98699846"
                           y3="5.51305"
                           yFract="0.76120562"
                           z3="5.41123"
                           zFract="0.74714699"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86196"
                           xFract="0.25708717"
                           y3="3.70049"
                           yFract="0.51093928"
                           z3="5.5344"
                           zFract="0.76415349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85338"
                           xFract="0.2559025"
                           y3="5.41772"
                           yFract="0.74804309"
                           z3="3.58843"
                           zFract="0.49546677"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56409"
                           xFract="0.49210607"
                           y3="7.0963"
                           yFract="0.97981035"
                           z3="7.19031"
                           zFract="0.99279063"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69376"
                           xFract="0.51001005"
                           y3="1.81872"
                           yFract="0.25111688"
                           z3="1.87029"
                           zFract="0.25823732"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46274"
                           xFract="0.75425915"
                           y3="7.20167"
                           yFract="0.99435915"
                           z3="1.78745"
                           zFract="0.24679932"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40289"
                           xFract="0.74599546"
                           y3="1.87281"
                           yFract="0.25858527"
                           z3="7.22955"
                           zFract="0.99820864"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60546"
                           xFract="0.49781816"
                           y3="0.03502"
                           yFract="0.00483533"
                           z3="3.65621"
                           zFract="0.50482539"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56897"
                           xFract="0.49277987"
                           y3="1.8784"
                           yFract="0.2593571"
                           z3="5.44592"
                           zFract="0.75193676"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38223"
                           xFract="0.74314286"
                           y3="7.2133"
                           yFract="0.99596494"
                           z3="5.48677"
                           zFract="0.75757705"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38522"
                           xFract="0.7435557"
                           y3="1.76139"
                           yFract="0.24320113"
                           z3="3.6759"
                           zFract="0.50754406"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62309"
                           xFract="0.5002524"
                           y3="3.70241"
                           yFract="0.51120438"
                           z3="0.04536"
                           zFract="0.00626301"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68527"
                           xFract="0.5088378"
                           y3="5.42271"
                           yFract="0.74873207"
                           z3="1.93422"
                           zFract="0.26706435"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35053"
                           xFract="0.73876593"
                           y3="3.69574"
                           yFract="0.51028343"
                           z3="1.91879"
                           zFract="0.26493388"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42467"
                           xFract="0.7490027"
                           y3="5.40916"
                           yFract="0.74686118"
                           z3="0.04489"
                           zFract="0.00619812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56908"
                           xFract="0.49279505"
                           y3="3.65828"
                           yFract="0.5051112"
                           z3="3.57951"
                           zFract="0.49423516"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59333"
                           xFract="0.49614333"
                           y3="5.31562"
                           yFract="0.73394579"
                           z3="5.39749"
                           zFract="0.74524986"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43856"
                           xFract="0.75092054"
                           y3="3.58873"
                           yFract="0.4955082"
                           z3="5.36732"
                           zFract="0.74108419"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45277"
                           xFract="0.75288256"
                           y3="5.46983"
                           yFract="0.75523809"
                           z3="3.63022"
                           zFract="0.50123686"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s6;;s2s8;s11;s10;s13;s4s6s8s9;s7s11s15;s7;s3s8s11;s10;;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s13s14s20s22s24s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.830">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05534"
                           xFract="0.00764098"
                           y3="0.03557"
                           yFract="0.00491127"
                           z3="7.18993"
                           zFract="0.99273817"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02553"
                           xFract="0.00352501"
                           y3="1.82137"
                           yFract="0.25148277"
                           z3="1.75689"
                           zFract="0.2425798"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85526"
                           xFract="0.25616208"
                           y3="0.05934"
                           yFract="0.00819328"
                           z3="1.8410"
                           zFract="0.25419315"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.91142"
                           xFract="0.26391628"
                           y3="1.76644"
                           yFract="0.2438984"
                           z3="7.18421"
                           zFract="0.99194839"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0421"
                           xFract="0.00581289"
                           y3="0.06132"
                           yFract="0.00846666"
                           z3="3.54355"
                           zFract="0.48927004"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07343"
                           xFract="0.01013873"
                           y3="1.74034"
                           yFract="0.24029468"
                           z3="5.40525"
                           zFract="0.74632131"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78315"
                           xFract="0.2462056"
                           y3="7.18049"
                           yFract="0.99143475"
                           z3="5.34391"
                           zFract="0.73785189"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79053"
                           xFract="0.24722459"
                           y3="1.82307"
                           yFract="0.2517175"
                           z3="3.62273"
                           zFract="0.50020269"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01003"
                           xFract="0.00138488"
                           y3="3.7190"
                           yFract="0.51349502"
                           z3="7.17779"
                           zFract="0.99106196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21411"
                           xFract="0.99607678"
                           y3="5.36098"
                           yFract="0.7402088"
                           z3="1.82621"
                           zFract="0.25215105"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81886"
                           xFract="0.25113621"
                           y3="3.55855"
                           yFract="0.49134114"
                           z3="1.72071"
                           zFract="0.2375843"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78782"
                           xFract="0.24685041"
                           y3="5.36503"
                           yFract="0.740768"
                           z3="0.10956"
                           zFract="0.01512732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20116"
                           xFract="0.99428873"
                           y3="3.60229"
                           yFract="0.49738047"
                           z3="3.61488"
                           zFract="0.49911882"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1424"
                           xFract="0.98617554"
                           y3="5.51082"
                           yFract="0.76089772"
                           z3="5.40896"
                           zFract="0.74683356"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8602"
                           xFract="0.25684416"
                           y3="3.70931"
                           yFract="0.51215709"
                           z3="5.53488"
                           zFract="0.76421977"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85457"
                           xFract="0.25606681"
                           y3="5.41819"
                           yFract="0.74810798"
                           z3="3.58266"
                           zFract="0.49467009"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56586"
                           xFract="0.49235046"
                           y3="7.09287"
                           yFract="0.97933676"
                           z3="7.18379"
                           zFract="0.9918904"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69284"
                           xFract="0.50988302"
                           y3="1.81868"
                           yFract="0.25111135"
                           z3="1.8714"
                           zFract="0.25839058"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46967"
                           xFract="0.755216"
                           y3="7.2057"
                           yFract="0.99491558"
                           z3="1.78879"
                           zFract="0.24698434"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4165"
                           xFract="0.74787464"
                           y3="1.87239"
                           yFract="0.25852728"
                           z3="7.22749"
                           zFract="0.9979242"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59333"
                           xFract="0.49614333"
                           y3="0.03131"
                           yFract="0.00432308"
                           z3="3.66561"
                           zFract="0.50612328"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57086"
                           xFract="0.49304082"
                           y3="1.87729"
                           yFract="0.25920384"
                           z3="5.45227"
                           zFract="0.75281352"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38229"
                           xFract="0.74315114"
                           y3="7.20853"
                           yFract="0.99530633"
                           z3="5.48496"
                           zFract="0.75732714"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38193"
                           xFract="0.74310144"
                           y3="1.75806"
                           yFract="0.24274134"
                           z3="3.67168"
                           zFract="0.50696139"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62476"
                           xFract="0.50048298"
                           y3="3.7037"
                           yFract="0.5113825"
                           z3="0.03988"
                           zFract="0.00550637"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68436"
                           xFract="0.50871216"
                           y3="5.43055"
                           yFract="0.74981457"
                           z3="1.93334"
                           zFract="0.26694285"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34631"
                           xFract="0.73818326"
                           y3="3.68637"
                           yFract="0.50898968"
                           z3="1.92287"
                           zFract="0.26549722"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42358"
                           xFract="0.7488522"
                           y3="5.41694"
                           yFract="0.74793539"
                           z3="0.04099"
                           zFract="0.00565963"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5694"
                           xFract="0.49283924"
                           y3="3.66674"
                           yFract="0.5062793"
                           z3="3.58491"
                           zFract="0.49498076"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59481"
                           xFract="0.49634768"
                           y3="5.32077"
                           yFract="0.73465687"
                           z3="5.40033"
                           zFract="0.74564199"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43844"
                           xFract="0.75090397"
                           y3="3.59312"
                           yFract="0.49611434"
                           z3="5.36083"
                           zFract="0.74018809"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4570"
                           xFract="0.75346661"
                           y3="5.46527"
                           yFract="0.75460848"
                           z3="3.63065"
                           zFract="0.50129623"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s6;;s2s8;s11;s10;s13;s4s6s8s9;s7s11s15;s7;s3s8s11;s10;;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s13s14s20s22s24s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.831">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05277"
                           xFract="0.00728613"
                           y3="0.03731"
                           yFract="0.00515152"
                           z3="7.19023"
                           zFract="0.99277959"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02726"
                           xFract="0.00376388"
                           y3="1.83051"
                           yFract="0.25274476"
                           z3="1.76421"
                           zFract="0.24359049"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85582"
                           xFract="0.2562394"
                           y3="0.06408"
                           yFract="0.00884774"
                           z3="1.84224"
                           zFract="0.25436436"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92538"
                           xFract="0.26584379"
                           y3="1.76677"
                           yFract="0.24394396"
                           z3="7.18607"
                           zFract="0.9922052"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03719"
                           xFract="0.00513495"
                           y3="0.06214"
                           yFract="0.00857988"
                           z3="3.5438"
                           zFract="0.48930456"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07251"
                           xFract="0.0100117"
                           y3="1.7389"
                           yFract="0.24009586"
                           z3="5.4019"
                           zFract="0.74585876"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78731"
                           xFract="0.24677999"
                           y3="7.17662"
                           yFract="0.99090041"
                           z3="5.33899"
                           zFract="0.73717257"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79546"
                           xFract="0.24790529"
                           y3="1.81555"
                           yFract="0.25067918"
                           z3="3.62588"
                           zFract="0.50063762"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00866"
                           xFract="0.00119572"
                           y3="3.72043"
                           yFract="0.51369246"
                           z3="7.17287"
                           zFract="0.99038263"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20403"
                           xFract="0.994685"
                           y3="5.34367"
                           yFract="0.73781875"
                           z3="1.82999"
                           zFract="0.25267296"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82547"
                           xFract="0.25204887"
                           y3="3.55852"
                           yFract="0.491337"
                           z3="1.72356"
                           zFract="0.23797781"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7785"
                           xFract="0.24556356"
                           y3="5.36537"
                           yFract="0.74081494"
                           z3="0.11337"
                           zFract="0.01565338"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19435"
                           xFract="0.99334845"
                           y3="3.5992"
                           yFract="0.49695382"
                           z3="3.61408"
                           zFract="0.49900836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13718"
                           xFract="0.98545479"
                           y3="5.50806"
                           yFract="0.76051664"
                           z3="5.40662"
                           zFract="0.74651047"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85741"
                           xFract="0.25645894"
                           y3="3.71759"
                           yFract="0.51330034"
                           z3="5.53444"
                           zFract="0.76415901"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85486"
                           xFract="0.25610685"
                           y3="5.41858"
                           yFract="0.74816183"
                           z3="3.57681"
                           zFract="0.49386236"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56787"
                           xFract="0.49262798"
                           y3="7.09011"
                           yFract="0.97895568"
                           z3="7.17759"
                           zFract="0.99103434"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69156"
                           xFract="0.50970628"
                           y3="1.81835"
                           yFract="0.25106579"
                           z3="1.87187"
                           zFract="0.25845548"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47652"
                           xFract="0.7561618"
                           y3="7.21031"
                           yFract="0.9955521"
                           z3="1.79002"
                           zFract="0.24715417"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43039"
                           xFract="0.74979248"
                           y3="1.87172"
                           yFract="0.25843477"
                           z3="7.22551"
                           zFract="0.99765082"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58136"
                           xFract="0.49449059"
                           y3="0.02734"
                           yFract="0.00377493"
                           z3="3.6751"
                           zFract="0.5074336"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57323"
                           xFract="0.49336806"
                           y3="1.87578"
                           yFract="0.25899534"
                           z3="5.45846"
                           zFract="0.7536682"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38234"
                           xFract="0.74315805"
                           y3="7.20419"
                           yFract="0.99470709"
                           z3="5.48296"
                           zFract="0.75705099"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37909"
                           xFract="0.74270931"
                           y3="1.75481"
                           yFract="0.2422926"
                           z3="3.6672"
                           zFract="0.50634282"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62693"
                           xFract="0.5007826"
                           y3="3.70438"
                           yFract="0.51147639"
                           z3="0.0344"
                           zFract="0.00474973"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68273"
                           xFract="0.5084871"
                           y3="5.43922"
                           yFract="0.75101166"
                           z3="1.93146"
                           zFract="0.26668327"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34299"
                           xFract="0.73772486"
                           y3="3.67594"
                           yFract="0.50754958"
                           z3="1.92621"
                           zFract="0.26595839"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42258"
                           xFract="0.74871412"
                           y3="5.42487"
                           yFract="0.74903031"
                           z3="0.03672"
                           zFract="0.00507006"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56972"
                           xFract="0.49288342"
                           y3="3.67446"
                           yFract="0.50734523"
                           z3="3.59095"
                           zFract="0.49581472"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59688"
                           xFract="0.49663349"
                           y3="5.32704"
                           yFract="0.73552259"
                           z3="5.40334"
                           zFract="0.74605759"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43833"
                           xFract="0.75088878"
                           y3="3.59767"
                           yFract="0.49674257"
                           z3="5.3547"
                           zFract="0.7393417"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4612"
                           xFract="0.75404652"
                           y3="5.4609"
                           yFract="0.7540051"
                           z3="3.63137"
                           zFract="0.50139565"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s6;;s2s8;s11;s10;s13;s4s6s9;s7s11s15;s7;s3s8s11;s10;;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s13s14s20s22s24s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.832">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0500"
                           xFract="0.00690367"
                           y3="0.03876"
                           yFract="0.00535173"
                           z3="7.19115"
                           zFract="0.99290662"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02859"
                           xFract="0.00394752"
                           y3="1.84002"
                           yFract="0.25405784"
                           z3="1.77151"
                           zFract="0.24459843"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85628"
                           xFract="0.25630291"
                           y3="0.06844"
                           yFract="0.00944974"
                           z3="1.84302"
                           zFract="0.25447206"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.93894"
                           xFract="0.26771606"
                           y3="1.76722"
                           yFract="0.2440061"
                           z3="7.18845"
                           zFract="0.99253382"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.03177"
                           xFract="0.00438659"
                           y3="0.06238"
                           yFract="0.00861302"
                           z3="3.54427"
                           zFract="0.48936945"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07106"
                           xFract="0.0098115"
                           y3="1.73818"
                           yFract="0.23999644"
                           z3="5.39878"
                           zFract="0.74542798"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79178"
                           xFract="0.24739718"
                           y3="7.17264"
                           yFract="0.99035088"
                           z3="5.33469"
                           zFract="0.73657885"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80075"
                           xFract="0.2486357"
                           y3="1.80852"
                           yFract="0.24970853"
                           z3="3.62906"
                           zFract="0.5010767"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00674"
                           xFract="0.00093061"
                           y3="3.72078"
                           yFract="0.51374079"
                           z3="7.16807"
                           zFract="0.98971988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1942"
                           xFract="0.99332774"
                           y3="5.32669"
                           yFract="0.73547426"
                           z3="1.83383"
                           zFract="0.25320317"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83205"
                           xFract="0.25295739"
                           y3="3.55847"
                           yFract="0.49133009"
                           z3="1.72725"
                           zFract="0.2384873"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76915"
                           xFract="0.24427258"
                           y3="5.36691"
                           yFract="0.74102758"
                           z3="0.11685"
                           zFract="0.01613388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18813"
                           xFract="0.99248963"
                           y3="3.59595"
                           yFract="0.49650509"
                           z3="3.61349"
                           zFract="0.49892689"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13278"
                           xFract="0.98484727"
                           y3="5.50478"
                           yFract="0.76006376"
                           z3="5.40421"
                           zFract="0.74617771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8536"
                           xFract="0.25593288"
                           y3="3.7253"
                           yFract="0.51436488"
                           z3="5.53306"
                           zFract="0.76396847"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85416"
                           xFract="0.2560102"
                           y3="5.41887"
                           yFract="0.74820187"
                           z3="3.57088"
                           zFract="0.49304359"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57009"
                           xFract="0.49293451"
                           y3="7.08805"
                           yFract="0.97867125"
                           z3="7.17178"
                           zFract="0.99023213"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68994"
                           xFract="0.50948261"
                           y3="1.81771"
                           yFract="0.25097742"
                           z3="1.87168"
                           zFract="0.25842924"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48325"
                           xFract="0.75709104"
                           y3="7.21548"
                           yFract="0.99626594"
                           z3="1.79111"
                           zFract="0.24730467"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44451"
                           xFract="0.75174207"
                           y3="1.87082"
                           yFract="0.2583105"
                           z3="7.22359"
                           zFract="0.99738572"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56968"
                           xFract="0.4928779"
                           y3="0.0231"
                           yFract="0.0031895"
                           z3="3.68463"
                           zFract="0.50874944"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57612"
                           xFract="0.49376709"
                           y3="1.87392"
                           yFract="0.25873853"
                           z3="5.46445"
                           zFract="0.75449526"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38238"
                           xFract="0.74316357"
                           y3="7.20034"
                           yFract="0.99417551"
                           z3="5.48073"
                           zFract="0.75674309"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37668"
                           xFract="0.74237655"
                           y3="1.75163"
                           yFract="0.24185353"
                           z3="3.66253"
                           zFract="0.50569801"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62962"
                           xFract="0.50115402"
                           y3="3.70446"
                           yFract="0.51148743"
                           z3="0.02895"
                           zFract="0.00399723"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68043"
                           xFract="0.50816953"
                           y3="5.44867"
                           yFract="0.75231646"
                           z3="1.92855"
                           zFract="0.26628148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34049"
                           xFract="0.73737968"
                           y3="3.66452"
                           yFract="0.50597278"
                           z3="1.92877"
                           zFract="0.26631185"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42166"
                           xFract="0.74858709"
                           y3="5.43287"
                           yFract="0.7501349"
                           z3="0.03214"
                           zFract="0.00443768"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57003"
                           xFract="0.49292622"
                           y3="3.6814"
                           yFract="0.50830346"
                           z3="3.59763"
                           zFract="0.49673705"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59952"
                           xFract="0.49699801"
                           y3="5.33441"
                           yFract="0.73654019"
                           z3="5.40651"
                           zFract="0.74649528"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43819"
                           xFract="0.75086945"
                           y3="3.60232"
                           yFract="0.49738461"
                           z3="5.34898"
                           zFract="0.73855192"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46529"
                           xFract="0.75461124"
                           y3="5.45679"
                           yFract="0.75343761"
                           z3="3.63232"
                           zFract="0.50152682"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s6;;s2s8;s11;s10;s13;s4s6s9;s7s11s15;s7;s3s8s11;s10;;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s13s14s20s22s24s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.833">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04707"
                           xFract="0.00649912"
                           y3="0.03994"
                           yFract="0.00551465"
                           z3="7.19271"
                           zFract="0.99312201"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02955"
                           xFract="0.00408007"
                           y3="1.84986"
                           yFract="0.25541648"
                           z3="1.77875"
                           zFract="0.24559808"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85663"
                           xFract="0.25635124"
                           y3="0.07241"
                           yFract="0.0099979"
                           z3="1.84331"
                           zFract="0.2545121"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95199"
                           xFract="0.26951792"
                           y3="1.76778"
                           yFract="0.24408342"
                           z3="7.19134"
                           zFract="0.99293285"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02588"
                           xFract="0.00357334"
                           y3="0.06201"
                           yFract="0.00856193"
                           z3="3.54495"
                           zFract="0.48946334"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0691"
                           xFract="0.00954087"
                           y3="1.73817"
                           yFract="0.23999506"
                           z3="5.39591"
                           zFract="0.7450317"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79642"
                           xFract="0.24803784"
                           y3="7.16854"
                           yFract="0.98978478"
                           z3="5.33111"
                           zFract="0.73608455"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80636"
                           xFract="0.24941029"
                           y3="1.80204"
                           yFract="0.24881381"
                           z3="3.6323"
                           zFract="0.50152405"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00426"
                           xFract="0.00058819"
                           y3="3.72002"
                           yFract="0.51363585"
                           z3="7.16342"
                           zFract="0.98907784"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18463"
                           xFract="0.99200638"
                           y3="5.3101"
                           yFract="0.73318362"
                           z3="1.83771"
                           zFract="0.25373889"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83859"
                           xFract="0.25386039"
                           y3="3.55841"
                           yFract="0.49132181"
                           z3="1.73176"
                           zFract="0.23911001"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75982"
                           xFract="0.24298435"
                           y3="5.36967"
                           yFract="0.74140866"
                           z3="0.12001"
                           zFract="0.01657019"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18257"
                           xFract="0.99172195"
                           y3="3.59252"
                           yFract="0.49603149"
                           z3="3.61316"
                           zFract="0.49888133"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12928"
                           xFract="0.98436401"
                           y3="5.50103"
                           yFract="0.75954598"
                           z3="5.40175"
                           zFract="0.74583805"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84878"
                           xFract="0.25526736"
                           y3="3.73241"
                           yFract="0.51534658"
                           z3="5.53071"
                           zFract="0.763644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85243"
                           xFract="0.25577133"
                           y3="5.41905"
                           yFract="0.74822672"
                           z3="3.56487"
                           zFract="0.49221376"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5725"
                           xFract="0.49326726"
                           y3="7.08672"
                           yFract="0.97848761"
                           z3="7.1664"
                           zFract="0.9894893"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6880"
                           xFract="0.50921474"
                           y3="1.81672"
                           yFract="0.25084073"
                           z3="1.87085"
                           zFract="0.25831464"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48984"
                           xFract="0.75800094"
                           y3="7.22119"
                           yFract="0.99705434"
                           z3="1.79208"
                           zFract="0.2474386"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45881"
                           xFract="0.75371652"
                           y3="1.86968"
                           yFract="0.2581531"
                           z3="7.22174"
                           zFract="0.99713028"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55844"
                           xFract="0.49132595"
                           y3="0.01862"
                           yFract="0.00257093"
                           z3="3.69412"
                           zFract="0.51005975"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57959"
                           xFract="0.4942462"
                           y3="1.87173"
                           yFract="0.25843615"
                           z3="5.47018"
                           zFract="0.75528642"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38244"
                           xFract="0.74317186"
                           y3="7.19705"
                           yFract="0.99372125"
                           z3="5.47824"
                           zFract="0.75639929"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37466"
                           xFract="0.74209764"
                           y3="1.74852"
                           yFract="0.24142412"
                           z3="3.65771"
                           zFract="0.5050325"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63284"
                           xFract="0.50159861"
                           y3="3.70398"
                           yFract="0.51142116"
                           z3="0.02354"
                           zFract="0.00325025"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67756"
                           xFract="0.50777326"
                           y3="5.45883"
                           yFract="0.75371928"
                           z3="1.92462"
                           zFract="0.26573885"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33875"
                           xFract="0.73713943"
                           y3="3.65216"
                           yFract="0.50426619"
                           z3="1.93048"
                           zFract="0.26654796"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42086"
                           xFract="0.74847664"
                           y3="5.44089"
                           yFract="0.75124225"
                           z3="0.02732"
                           zFract="0.00377217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57033"
                           xFract="0.49296764"
                           y3="3.68752"
                           yFract="0.50914847"
                           z3="3.6049"
                           zFract="0.49774084"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6027"
                           xFract="0.49743708"
                           y3="5.34282"
                           yFract="0.73770139"
                           z3="5.4098"
                           zFract="0.74694954"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43801"
                           xFract="0.7508446"
                           y3="3.60702"
                           yFract="0.49803356"
                           z3="5.34374"
                           zFract="0.73782841"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46918"
                           xFract="0.75514834"
                           y3="5.45297"
                           yFract="0.75291017"
                           z3="3.63343"
                           zFract="0.50168008"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s6;;s2s8;s11;s10;s13;s4s6s9;s7s11s15;s7;s3s8s11;s10;;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s13s14s20s22s24s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.834">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04402"
                           xFract="0.00607799"
                           y3="0.04085"
                           yFract="0.0056403"
                           z3="7.19489"
                           zFract="0.99342301"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03019"
                           xFract="0.00416844"
                           y3="1.86001"
                           yFract="0.25681793"
                           z3="1.7859"
                           zFract="0.24658531"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8568"
                           xFract="0.25637471"
                           y3="0.07596"
                           yFract="0.01048806"
                           z3="1.84309"
                           zFract="0.25448172"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.96442"
                           xFract="0.27123417"
                           y3="1.76846"
                           yFract="0.24417731"
                           z3="7.19475"
                           zFract="0.99340368"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01956"
                           xFract="0.00270072"
                           y3="0.06101"
                           yFract="0.00842386"
                           z3="3.54583"
                           zFract="0.48958485"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06668"
                           xFract="0.00920674"
                           y3="1.73887"
                           yFract="0.24009171"
                           z3="5.3933"
                           zFract="0.74467133"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8011"
                           xFract="0.24868402"
                           y3="7.16433"
                           yFract="0.98920349"
                           z3="5.32837"
                           zFract="0.73570623"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81228"
                           xFract="0.25022768"
                           y3="1.7962"
                           yFract="0.24800746"
                           z3="3.63562"
                           zFract="0.50198246"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00121"
                           xFract="0.00016707"
                           y3="3.71812"
                           yFract="0.51337351"
                           z3="7.15893"
                           zFract="0.98845789"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17535"
                           xFract="0.99072506"
                           y3="5.29395"
                           yFract="0.73095374"
                           z3="1.84159"
                           zFract="0.25427461"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84511"
                           xFract="0.25476063"
                           y3="3.55835"
                           yFract="0.49131353"
                           z3="1.73708"
                           zFract="0.23984456"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75053"
                           xFract="0.24170165"
                           y3="5.37366"
                           yFract="0.74195957"
                           z3="0.12284"
                           zFract="0.01696094"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17776"
                           xFract="0.99105781"
                           y3="3.58888"
                           yFract="0.49552891"
                           z3="3.61314"
                           zFract="0.49887857"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12675"
                           xFract="0.98401469"
                           y3="5.49683"
                           yFract="0.75896607"
                           z3="5.39926"
                           zFract="0.74549425"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84301"
                           xFract="0.25447068"
                           y3="3.73889"
                           yFract="0.5162413"
                           z3="5.52738"
                           zFract="0.76318422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84962"
                           xFract="0.25538334"
                           y3="5.41911"
                           yFract="0.74823501"
                           z3="3.5588"
                           zFract="0.49137566"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57507"
                           xFract="0.49362211"
                           y3="7.08616"
                           yFract="0.97841029"
                           z3="7.16153"
                           zFract="0.98881688"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68574"
                           xFract="0.5089027"
                           y3="1.81536"
                           yFract="0.25065295"
                           z3="1.86936"
                           zFract="0.25810891"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49625"
                           xFract="0.75888599"
                           y3="7.2274"
                           yFract="0.99791178"
                           z3="1.7929"
                           zFract="0.24755182"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47325"
                           xFract="0.7557103"
                           y3="1.86833"
                           yFract="0.2579667"
                           z3="7.21995"
                           zFract="0.99688313"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54776"
                           xFract="0.48985133"
                           y3="0.01391"
                           yFract="0.0019206"
                           z3="3.70347"
                           zFract="0.51135074"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58367"
                           xFract="0.49480954"
                           y3="1.86923"
                           yFract="0.25809096"
                           z3="5.47558"
                           zFract="0.75603201"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38254"
                           xFract="0.74318566"
                           y3="7.19438"
                           yFract="0.99335259"
                           z3="5.47545"
                           zFract="0.75601406"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37299"
                           xFract="0.74186706"
                           y3="1.74546"
                           yFract="0.24100162"
                           z3="3.65278"
                           zFract="0.5043518"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6366"
                           xFract="0.50211777"
                           y3="3.70295"
                           yFract="0.51127894"
                           z3="0.01822"
                           zFract="0.0025157"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67418"
                           xFract="0.50730657"
                           y3="5.46966"
                           yFract="0.75521462"
                           z3="1.91966"
                           zFract="0.26505401"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33767"
                           xFract="0.73699031"
                           y3="3.63896"
                           yFract="0.50244362"
                           z3="1.93132"
                           zFract="0.26666394"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42019"
                           xFract="0.74838413"
                           y3="5.44888"
                           yFract="0.75234545"
                           z3="0.02232"
                           zFract="0.0030818"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57062"
                           xFract="0.49300769"
                           y3="3.6928"
                           yFract="0.5098775"
                           z3="3.61274"
                           zFract="0.49882334"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60638"
                           xFract="0.49794519"
                           y3="5.35221"
                           yFract="0.7389979"
                           z3="5.41321"
                           zFract="0.74742037"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43776"
                           xFract="0.75081008"
                           y3="3.61171"
                           yFract="0.49868112"
                           z3="5.33902"
                           zFract="0.73717671"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47279"
                           xFract="0.75564679"
                           y3="5.44948"
                           yFract="0.7524283"
                           z3="3.63464"
                           zFract="0.50184715"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;s6;;s2s8;s11;s10;s13;s4s6s9;s7s11s15;s7;s3s8s11;s10;;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s13s14s20s22s24s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.835">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04093"
                           xFract="0.00565134"
                           y3="0.0415"
                           yFract="0.00573005"
                           z3="7.19769"
                           zFract="0.99380962"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03053"
                           xFract="0.00421538"
                           y3="1.87042"
                           yFract="0.25825527"
                           z3="1.79292"
                           zFract="0.24755458"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85676"
                           xFract="0.25636919"
                           y3="0.07908"
                           yFract="0.01091885"
                           z3="1.84235"
                           zFract="0.25437955"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97612"
                           xFract="0.27284963"
                           y3="1.76926"
                           yFract="0.24428776"
                           z3="7.19867"
                           zFract="0.99394493"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01287"
                           xFract="0.001777"
                           y3="0.05937"
                           yFract="0.00819742"
                           z3="3.54692"
                           zFract="0.48973535"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06383"
                           xFract="0.00881323"
                           y3="1.74027"
                           yFract="0.24028502"
                           z3="5.39097"
                           zFract="0.74434962"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80567"
                           xFract="0.24931502"
                           y3="7.16002"
                           yFract="0.98860839"
                           z3="5.32657"
                           zFract="0.73545769"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81846"
                           xFract="0.25108098"
                           y3="1.79105"
                           yFract="0.24729638"
                           z3="3.63902"
                           zFract="0.50245191"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24015"
                           xFract="0.99967221"
                           y3="3.71505"
                           yFract="0.51294963"
                           z3="7.15462"
                           zFract="0.98786279"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1664"
                           xFract="0.9894893"
                           y3="5.27831"
                           yFract="0.72879427"
                           z3="1.8454"
                           zFract="0.25480067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85161"
                           xFract="0.25565811"
                           y3="3.55831"
                           yFract="0.491308"
                           z3="1.74317"
                           zFract="0.24068543"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.74131"
                           xFract="0.24042861"
                           y3="5.37885"
                           yFract="0.74267617"
                           z3="0.12537"
                           zFract="0.01731026"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17377"
                           xFract="0.9905069"
                           y3="3.5850"
                           yFract="0.49499318"
                           z3="3.61347"
                           zFract="0.49892413"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12526"
                           xFract="0.98380896"
                           y3="5.49222"
                           yFract="0.75832955"
                           z3="5.39675"
                           zFract="0.74514769"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83632"
                           xFract="0.25354697"
                           y3="3.74475"
                           yFract="0.51705041"
                           z3="5.52309"
                           zFract="0.76259188"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84568"
                           xFract="0.25483934"
                           y3="5.41903"
                           yFract="0.74822396"
                           z3="3.55267"
                           zFract="0.49052927"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57778"
                           xFract="0.49399629"
                           y3="7.08643"
                           yFract="0.97844757"
                           z3="7.15722"
                           zFract="0.98822179"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68319"
                           xFract="0.50855061"
                           y3="1.81362"
                           yFract="0.2504127"
                           z3="1.86721"
                           zFract="0.25781206"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50245"
                           xFract="0.75974205"
                           y3="7.23409"
                           yFract="0.99883549"
                           z3="1.79359"
                           zFract="0.24764709"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48777"
                           xFract="0.75771513"
                           y3="1.86676"
                           yFract="0.25774992"
                           z3="7.21822"
                           zFract="0.99664426"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53782"
                           xFract="0.48847888"
                           y3="0.00899"
                           yFract="0.00124128"
                           z3="3.71258"
                           zFract="0.51260859"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5884"
                           xFract="0.49546263"
                           y3="1.86646"
                           yFract="0.2577085"
                           z3="5.48061"
                           zFract="0.75672652"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3827"
                           xFract="0.74320775"
                           y3="7.19238"
                           yFract="0.99307645"
                           z3="5.47233"
                           zFract="0.75558327"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37165"
                           xFract="0.74168204"
                           y3="1.74246"
                           yFract="0.2405874"
                           z3="3.64782"
                           zFract="0.50366695"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64089"
                           xFract="0.5027101"
                           y3="3.70144"
                           yFract="0.51107045"
                           z3="0.01299"
                           zFract="0.00179357"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67037"
                           xFract="0.50678051"
                           y3="5.48106"
                           yFract="0.75678866"
                           z3="1.9137"
                           zFract="0.26423109"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33718"
                           xFract="0.73692265"
                           y3="3.62499"
                           yFract="0.50051474"
                           z3="1.93125"
                           zFract="0.26665428"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41969"
                           xFract="0.74831509"
                           y3="5.45676"
                           yFract="0.75343347"
                           z3="0.0172"
                           zFract="0.00237486"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57091"
                           xFract="0.49304773"
                           y3="3.69726"
                           yFract="0.5104933"
                           z3="3.6211"
                           zFract="0.49997763"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61052"
                           xFract="0.49851682"
                           y3="5.36249"
                           yFract="0.74041729"
                           z3="5.41671"
                           zFract="0.74790363"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43741"
                           xFract="0.75076175"
                           y3="3.61634"
                           yFract="0.4993204"
                           z3="5.33487"
                           zFract="0.7366037"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47601"
                           xFract="0.75609138"
                           y3="5.44635"
                           yFract="0.75199613"
                           z3="3.63586"
                           zFract="0.5020156"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;;;s2s8;s11;s10;s9s13;s4s6;s7s11s15;s7;s3s8s11;s10;s9;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s9s13s14s20s22s24s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.836">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03783"
                           xFract="0.00522332"
                           y3="0.04193"
                           yFract="0.00578942"
                           z3="7.20109"
                           zFract="0.99427907"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03063"
                           xFract="0.00422919"
                           y3="1.88103"
                           yFract="0.25972023"
                           z3="1.7998"
                           zFract="0.24850453"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85645"
                           xFract="0.25632639"
                           y3="0.08177"
                           yFract="0.01129026"
                           z3="1.84106"
                           zFract="0.25420144"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.98698"
                           xFract="0.27434911"
                           y3="1.77019"
                           yFract="0.24441617"
                           z3="7.20309"
                           zFract="0.99455521"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00587"
                           xFract="0.00081049"
                           y3="0.05709"
                           yFract="0.00788261"
                           z3="3.54823"
                           zFract="0.48991622"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0606"
                           xFract="0.00836725"
                           y3="1.74232"
                           yFract="0.24056807"
                           z3="5.38893"
                           zFract="0.74406795"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80999"
                           xFract="0.24991149"
                           y3="7.15564"
                           yFract="0.98800363"
                           z3="5.32581"
                           zFract="0.73535276"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82487"
                           xFract="0.25196603"
                           y3="1.78664"
                           yFract="0.24668748"
                           z3="3.64252"
                           zFract="0.50293516"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23604"
                           xFract="0.99910473"
                           y3="3.71084"
                           yFract="0.51236834"
                           z3="7.15054"
                           zFract="0.98729946"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15778"
                           xFract="0.98829911"
                           y3="5.26323"
                           yFract="0.72671212"
                           z3="1.8491"
                           zFract="0.25531155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85811"
                           xFract="0.25655559"
                           y3="3.55834"
                           yFract="0.49131214"
                           z3="1.7500"
                           zFract="0.24162847"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.73218"
                           xFract="0.239168"
                           y3="5.38521"
                           yFract="0.74355432"
                           z3="0.1276"
                           zFract="0.01761817"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17065"
                           xFract="0.99007611"
                           y3="3.58085"
                           yFract="0.49442018"
                           z3="3.6142"
                           zFract="0.49902493"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12488"
                           xFract="0.98375649"
                           y3="5.48724"
                           yFract="0.75764195"
                           z3="5.39425"
                           zFract="0.7448025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82877"
                           xFract="0.25250451"
                           y3="3.74997"
                           yFract="0.51777115"
                           z3="5.51784"
                           zFract="0.761867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84058"
                           xFract="0.25413516"
                           y3="5.4188"
                           yFract="0.7481922"
                           z3="3.54648"
                           zFract="0.48967459"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5806"
                           xFract="0.49438566"
                           y3="7.08757"
                           yFract="0.97860497"
                           z3="7.15353"
                           zFract="0.98771229"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68035"
                           xFract="0.50815848"
                           y3="1.81146"
                           yFract="0.25011446"
                           z3="1.86443"
                           zFract="0.25742821"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5084"
                           xFract="0.76056358"
                           y3="7.24122"
                           yFract="0.99981995"
                           z3="1.79412"
                           zFract="0.24772027"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50231"
                           xFract="0.75972272"
                           y3="1.86499"
                           yFract="0.25750553"
                           z3="7.21655"
                           zFract="0.99641368"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52874"
                           xFract="0.48722517"
                           y3="0.00389"
                           yFract="0.00053711"
                           z3="3.72135"
                           zFract="0.51381949"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59382"
                           xFract="0.49621099"
                           y3="1.86344"
                           yFract="0.25729152"
                           z3="5.48523"
                           zFract="0.75736442"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38297"
                           xFract="0.74324503"
                           y3="7.1911"
                           yFract="0.99289971"
                           z3="5.46885"
                           zFract="0.75510278"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37057"
                           xFract="0.74153292"
                           y3="1.7395"
                           yFract="0.2401787"
                           z3="3.64286"
                           zFract="0.50298211"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64568"
                           xFract="0.50337148"
                           y3="3.69946"
                           yFract="0.51079706"
                           z3="0.00786"
                           zFract="0.00108526"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66623"
                           xFract="0.50620889"
                           y3="5.49295"
                           yFract="0.75843035"
                           z3="1.90675"
                           zFract="0.26327148"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33718"
                           xFract="0.73692265"
                           y3="3.61035"
                           yFract="0.49849334"
                           z3="1.93024"
                           zFract="0.26651482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41938"
                           xFract="0.74827229"
                           y3="5.46448"
                           yFract="0.7544994"
                           z3="0.01204"
                           zFract="0.0016624"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57122"
                           xFract="0.49309053"
                           y3="3.70087"
                           yFract="0.51099175"
                           z3="3.62991"
                           zFract="0.50119406"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61504"
                           xFract="0.49914091"
                           y3="5.37354"
                           yFract="0.741943"
                           z3="5.42028"
                           zFract="0.74839655"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43693"
                           xFract="0.75069548"
                           y3="3.62086"
                           yFract="0.49994449"
                           z3="5.33135"
                           zFract="0.73611768"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47874"
                           xFract="0.75646833"
                           y3="5.44362"
                           yFract="0.75161919"
                           z3="3.63703"
                           zFract="0.50217714"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;s2s3;s1s4s5;;s2s3s5s6;;;s2s8;s11;s10;s9s13;s4s6;s7s11s15;s7;s3s8s11;s10;s9;s3s8s18;s4s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s9s13s14s20s22s24s29s30;s10s13s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.837">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03478"
                           xFract="0.00480219"
                           y3="0.04213"
                           yFract="0.00581703"
                           z3="7.20507"
                           zFract="0.9948286"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03053"
                           xFract="0.00421538"
                           y3="1.89177"
                           yFract="0.26120314"
                           z3="1.80648"
                           zFract="0.24942686"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85582"
                           xFract="0.2562394"
                           y3="0.08401"
                           yFract="0.01159955"
                           z3="1.83924"
                           zFract="0.25395014"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.99689"
                           xFract="0.27571742"
                           y3="1.77127"
                           yFract="0.24456529"
                           z3="7.2080"
                           zFract="0.99523315"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24118"
                           xFract="0.99981443"
                           y3="0.05419"
                           yFract="0.0074822"
                           z3="3.54975"
                           zFract="0.49012609"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05703"
                           xFract="0.00787433"
                           y3="1.74502"
                           yFract="0.24094087"
                           z3="5.38718"
                           zFract="0.74382632"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81388"
                           xFract="0.2504486"
                           y3="7.15122"
                           yFract="0.98739335"
                           z3="5.32619"
                           zFract="0.73540523"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83147"
                           xFract="0.25287731"
                           y3="1.78302"
                           yFract="0.24618766"
                           z3="3.64615"
                           zFract="0.50343637"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23145"
                           xFract="0.99847098"
                           y3="3.70548"
                           yFract="0.51162827"
                           z3="7.14669"
                           zFract="0.98676787"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14954"
                           xFract="0.98716138"
                           y3="5.24877"
                           yFract="0.72471558"
                           z3="1.85262"
                           zFract="0.25579756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86462"
                           xFract="0.25745445"
                           y3="3.55845"
                           yFract="0.49132733"
                           z3="1.75753"
                           zFract="0.24266816"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72318"
                           xFract="0.23792534"
                           y3="5.39269"
                           yFract="0.74458711"
                           z3="0.12951"
                           zFract="0.01788189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16848"
                           xFract="0.98977649"
                           y3="3.57642"
                           yFract="0.49380851"
                           z3="3.61538"
                           zFract="0.49918785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12567"
                           xFract="0.98386557"
                           y3="5.48192"
                           yFract="0.7569074"
                           z3="5.39179"
                           zFract="0.74446284"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82045"
                           xFract="0.25135574"
                           y3="3.75453"
                           yFract="0.51840077"
                           z3="5.51168"
                           zFract="0.76101646"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83431"
                           xFract="0.25326944"
                           y3="5.4184"
                           yFract="0.74813698"
                           z3="3.54025"
                           zFract="0.4888144"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58352"
                           xFract="0.49478883"
                           y3="7.08965"
                           yFract="0.97889217"
                           z3="7.15054"
                           zFract="0.98729946"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67725"
                           xFract="0.50773045"
                           y3="1.80885"
                           yFract="0.24975409"
                           z3="1.86102"
                           zFract="0.25695738"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51407"
                           xFract="0.76134646"
                           y3="0.0062"
                           yFract="0.00085606"
                           z3="1.79447"
                           zFract="0.2477686"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.51678"
                           xFract="0.76172064"
                           y3="1.86301"
                           yFract="0.25723215"
                           z3="7.21492"
                           zFract="0.99618862"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52068"
                           xFract="0.4861123"
                           y3="7.24115"
                           yFract="0.99981029"
                           z3="3.72964"
                           zFract="0.51496412"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59994"
                           xFract="0.497056"
                           y3="1.8602"
                           yFract="0.25684416"
                           z3="5.48939"
                           zFract="0.75793881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38339"
                           xFract="0.74330303"
                           y3="7.19062"
                           yFract="0.99283344"
                           z3="5.46499"
                           zFract="0.75456982"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36973"
                           xFract="0.74141694"
                           y3="1.73658"
                           yFract="0.23977553"
                           z3="3.63796"
                           zFract="0.50230555"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65095"
                           xFract="0.50409912"
                           y3="3.69707"
                           yFract="0.51046707"
                           z3="0.00285"
                           zFract="0.00039351"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66183"
                           xFract="0.50560136"
                           y3="5.50524"
                           yFract="0.76012727"
                           z3="1.89885"
                           zFract="0.2621807"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33757"
                           xFract="0.7369765"
                           y3="3.59514"
                           yFract="0.49639325"
                           z3="1.92827"
                           zFract="0.26624282"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41929"
                           xFract="0.74825986"
                           y3="5.47199"
                           yFract="0.75553633"
                           z3="0.00691"
                           zFract="0.00095409"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57155"
                           xFract="0.49313609"
                           y3="3.70366"
                           yFract="0.51137697"
                           z3="3.63913"
                           zFract="0.5024671"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61989"
                           xFract="0.49981056"
                           y3="5.38524"
                           yFract="0.74355846"
                           z3="5.42389"
                           zFract="0.748895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43628"
                           xFract="0.75060573"
                           y3="3.6252"
                           yFract="0.50054373"
                           z3="5.3285"
                           zFract="0.73572418"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4809"
                           xFract="0.75676656"
                           y3="5.44129"
                           yFract="0.75129748"
                           z3="3.63805"
                           zFract="0.50231798"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1s4;;s2s3s6;;;s2s8;s11;s10;s9s13;s4s6;s7s11s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s14s17s21;s5s13s18s19s22;s11s12s18;s11s12s16s21s25;s10s13s18s24s25s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s29;s9s13s14s20s22s24s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.838">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03183"
                           xFract="0.00439488"
                           y3="0.04212"
                           yFract="0.00581565"
                           z3="7.20961"
                           zFract="0.99545545"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03028"
                           xFract="0.00418086"
                           y3="1.90257"
                           yFract="0.26269433"
                           z3="1.81295"
                           zFract="0.25032019"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85482"
                           xFract="0.25610133"
                           y3="0.08581"
                           yFract="0.01184808"
                           z3="1.8369"
                           zFract="0.25362705"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.00573"
                           xFract="0.27693798"
                           y3="1.77253"
                           yFract="0.24473926"
                           z3="7.21334"
                           zFract="0.99597047"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23381"
                           xFract="0.99879683"
                           y3="0.05066"
                           yFract="0.0069948"
                           z3="3.5515"
                           zFract="0.49036772"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05318"
                           xFract="0.00734274"
                           y3="1.74831"
                           yFract="0.24139513"
                           z3="5.38574"
                           zFract="0.7436275"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8172"
                           xFract="0.250907"
                           y3="7.14679"
                           yFract="0.98678168"
                           z3="5.32783"
                           zFract="0.73563167"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83821"
                           xFract="0.25380793"
                           y3="1.78022"
                           yFract="0.24580105"
                           z3="3.64991"
                           zFract="0.50395553"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22642"
                           xFract="0.99777647"
                           y3="3.6990"
                           yFract="0.51073355"
                           z3="7.14312"
                           zFract="0.98627495"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14168"
                           xFract="0.98607612"
                           y3="5.23499"
                           yFract="0.72281293"
                           z3="1.85591"
                           zFract="0.25625183"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87115"
                           xFract="0.25835606"
                           y3="3.5587"
                           yFract="0.49136185"
                           z3="1.76569"
                           zFract="0.24379484"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71433"
                           xFract="0.23670339"
                           y3="5.40122"
                           yFract="0.74576487"
                           z3="0.13112"
                           zFract="0.01810419"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16728"
                           xFract="0.9896108"
                           y3="3.57171"
                           yFract="0.49315819"
                           z3="3.61706"
                           zFract="0.49941982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12766"
                           xFract="0.98414034"
                           y3="5.47632"
                           yFract="0.75613419"
                           z3="5.3894"
                           zFract="0.74413285"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81144"
                           xFract="0.2501117"
                           y3="3.75844"
                           yFract="0.51894063"
                           z3="5.50463"
                           zFract="0.76004305"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82685"
                           xFract="0.25223941"
                           y3="5.41782"
                           yFract="0.74805689"
                           z3="3.53399"
                           zFract="0.48795006"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58654"
                           xFract="0.49520581"
                           y3="7.09273"
                           yFract="0.97931743"
                           z3="7.14831"
                           zFract="0.98699155"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6739"
                           xFract="0.50726791"
                           y3="1.80577"
                           yFract="0.24932883"
                           z3="1.85699"
                           zFract="0.25640095"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51942"
                           xFract="0.76208515"
                           y3="0.01403"
                           yFract="0.00193717"
                           z3="1.79463"
                           zFract="0.24779069"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.53111"
                           xFract="0.76369923"
                           y3="1.86081"
                           yFract="0.25692839"
                           z3="7.21334"
                           zFract="0.99597047"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51377"
                           xFract="0.48515821"
                           y3="7.23576"
                           yFract="0.99906607"
                           z3="3.73732"
                           zFract="0.51602452"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60679"
                           xFract="0.4980018"
                           y3="1.85675"
                           yFract="0.25636781"
                           z3="5.49305"
                           zFract="0.75844416"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38403"
                           xFract="0.74339139"
                           y3="7.19097"
                           yFract="0.99288176"
                           z3="5.46073"
                           zFract="0.75398162"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36909"
                           xFract="0.74132858"
                           y3="1.7337"
                           yFract="0.23937787"
                           z3="3.63317"
                           zFract="0.50164418"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65667"
                           xFract="0.5048889"
                           y3="3.69433"
                           yFract="0.51008875"
                           z3="7.24049"
                           zFract="0.99971916"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65724"
                           xFract="0.50496761"
                           y3="5.51782"
                           yFract="0.76186423"
                           z3="1.89005"
                           zFract="0.26096565"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33828"
                           xFract="0.73707453"
                           y3="3.57948"
                           yFract="0.49423102"
                           z3="1.92535"
                           zFract="0.26583964"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41947"
                           xFract="0.74828471"
                           y3="5.47921"
                           yFract="0.75653322"
                           z3="0.00186"
                           zFract="0.00025682"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57193"
                           xFract="0.49318856"
                           y3="3.70566"
                           yFract="0.51165312"
                           z3="3.64867"
                           zFract="0.50378432"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62499"
                           xFract="0.50051474"
                           y3="5.39745"
                           yFract="0.74524434"
                           z3="5.42753"
                           zFract="0.74939759"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43546"
                           xFract="0.75049251"
                           y3="3.62933"
                           yFract="0.50111398"
                           z3="5.32638"
                           zFract="0.73543146"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48238"
                           xFract="0.75697091"
                           y3="5.43939"
                           yFract="0.75103514"
                           z3="3.63885"
                           zFract="0.50242844"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1s4;;s2s3s6;;;s2s8;s11;s10;s9s13;s4s6;s7s11s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s14s17s21;s5s13s18s19s22;s4s15s20s22;s11s12s16s21;s10s13s18s24s26;s10s26;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s25s29;s9s13s14s20s22s24s25s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.839">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02901"
                           xFract="0.00400551"
                           y3="0.04192"
                           yFract="0.00578804"
                           z3="7.21467"
                           zFract="0.9961541"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02995"
                           xFract="0.0041353"
                           y3="1.91334"
                           yFract="0.26418138"
                           z3="1.81916"
                           zFract="0.25117763"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85339"
                           xFract="0.25590388"
                           y3="0.08717"
                           yFract="0.01203586"
                           z3="1.83407"
                           zFract="0.2532363"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.0134"
                           xFract="0.27799701"
                           y3="1.77398"
                           yFract="0.24493947"
                           z3="7.21909"
                           zFract="0.99676439"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22639"
                           xFract="0.99777232"
                           y3="0.04653"
                           yFract="0.00642456"
                           z3="3.55349"
                           zFract="0.49064249"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0491"
                           xFract="0.0067794"
                           y3="1.75215"
                           yFract="0.24192533"
                           z3="5.38461"
                           zFract="0.74347147"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81979"
                           xFract="0.25126461"
                           y3="7.14237"
                           yFract="0.9861714"
                           z3="5.33078"
                           zFract="0.73603898"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84504"
                           xFract="0.25475097"
                           y3="1.77825"
                           yFract="0.24552904"
                           z3="3.65382"
                           zFract="0.50449539"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22103"
                           xFract="0.99703225"
                           y3="3.69145"
                           yFract="0.5096911"
                           z3="7.13986"
                           zFract="0.98582483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13423"
                           xFract="0.98504748"
                           y3="5.22195"
                           yFract="0.72101245"
                           z3="1.85889"
                           zFract="0.25666328"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8777"
                           xFract="0.25926045"
                           y3="3.55912"
                           yFract="0.49141984"
                           z3="1.77443"
                           zFract="0.2450016"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70566"
                           xFract="0.2355063"
                           y3="5.4107"
                           yFract="0.74707381"
                           z3="0.1324"
                           zFract="0.01828092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1671"
                           xFract="0.98958595"
                           y3="3.56672"
                           yFract="0.4924692"
                           z3="3.61927"
                           zFract="0.49972496"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13089"
                           xFract="0.98458631"
                           y3="5.47049"
                           yFract="0.75532922"
                           z3="5.38709"
                           zFract="0.7438139"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80182"
                           xFract="0.24878344"
                           y3="3.7617"
                           yFract="0.51939075"
                           z3="5.49675"
                           zFract="0.75895503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81824"
                           xFract="0.2510506"
                           y3="5.41708"
                           yFract="0.74795472"
                           z3="3.52772"
                           zFract="0.48708434"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58963"
                           xFract="0.49563246"
                           y3="7.09687"
                           yFract="0.97988906"
                           z3="7.14689"
                           zFract="0.98679549"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67032"
                           xFract="0.50677361"
                           y3="1.80219"
                           yFract="0.24883452"
                           z3="1.85239"
                           zFract="0.25576581"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5244"
                           xFract="0.76277276"
                           y3="0.02213"
                           yFract="0.00305556"
                           z3="1.79458"
                           zFract="0.24778378"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54519"
                           xFract="0.7656433"
                           y3="1.8584"
                           yFract="0.25659563"
                           z3="7.2118"
                           zFract="0.99575783"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50813"
                           xFract="0.48437948"
                           y3="7.23026"
                           yFract="0.99830667"
                           z3="3.74428"
                           zFract="0.51698551"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61436"
                           xFract="0.49904702"
                           y3="1.85313"
                           yFract="0.25586798"
                           z3="5.49618"
                           zFract="0.75887633"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38494"
                           xFract="0.74351704"
                           y3="7.19219"
                           yFract="0.99305021"
                           z3="5.45605"
                           zFract="0.75333544"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3686"
                           xFract="0.74126092"
                           y3="1.73088"
                           yFract="0.23898851"
                           z3="3.62855"
                           zFract="0.50100628"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66278"
                           xFract="0.50573253"
                           y3="3.69127"
                           yFract="0.50966624"
                           z3="7.23574"
                           zFract="0.99906331"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65252"
                           xFract="0.5043159"
                           y3="5.53059"
                           yFract="0.76362743"
                           z3="1.8804"
                           zFract="0.25963324"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33922"
                           xFract="0.73720432"
                           y3="3.56349"
                           yFract="0.49202322"
                           z3="1.92148"
                           zFract="0.2653053"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41993"
                           xFract="0.74834823"
                           y3="5.48611"
                           yFract="0.75748593"
                           z3="7.23949"
                           zFract="0.99958109"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57236"
                           xFract="0.49324793"
                           y3="3.70687"
                           yFract="0.51182019"
                           z3="3.65847"
                           zFract="0.50513744"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63027"
                           xFract="0.50124377"
                           y3="5.40999"
                           yFract="0.74697578"
                           z3="5.43117"
                           zFract="0.74990017"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43443"
                           xFract="0.75035029"
                           y3="3.63319"
                           yFract="0.50164694"
                           z3="5.32502"
                           zFract="0.73524368"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4831"
                           xFract="0.75707033"
                           y3="5.43791"
                           yFract="0.75083079"
                           z3="3.63935"
                           zFract="0.50249747"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1s4;;s2s3s6;;;s2s8;s11;s10;s9s13;s4s6;s7s11s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s14s17s21;s5s13s18s19s22;s4s15s20s22;s11s12s16s21;s10s13s18s24s26;s9s14s17s23s25;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s25s28s29;s9s13s14s20s22s24s25s28s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.840">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02638"
                           xFract="0.00364238"
                           y3="0.04155"
                           yFract="0.00573695"
                           z3="7.22021"
                           zFract="0.99691903"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02961"
                           xFract="0.00408835"
                           y3="1.92398"
                           yFract="0.26565048"
                           z3="1.8251"
                           zFract="0.25199778"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85147"
                           xFract="0.25563878"
                           y3="0.08809"
                           yFract="0.01216289"
                           z3="1.83078"
                           zFract="0.25278204"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.01979"
                           xFract="0.2788793"
                           y3="1.77567"
                           yFract="0.24517282"
                           z3="7.22517"
                           zFract="0.99760387"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21902"
                           xFract="0.99675472"
                           y3="0.04182"
                           yFract="0.00577423"
                           z3="3.55572"
                           zFract="0.49095039"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04484"
                           xFract="0.00619121"
                           y3="1.75648"
                           yFract="0.24252319"
                           z3="5.38377"
                           zFract="0.74335549"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82151"
                           xFract="0.2515021"
                           y3="7.13803"
                           yFract="0.98557216"
                           z3="5.33513"
                           zFract="0.7366396"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85191"
                           xFract="0.25569953"
                           y3="1.77713"
                           yFract="0.2453744"
                           z3="3.65789"
                           zFract="0.50505735"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21534"
                           xFract="0.99624661"
                           y3="3.6829"
                           yFract="0.50851057"
                           z3="7.13696"
                           zFract="0.98542442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1272"
                           xFract="0.98407682"
                           y3="5.2097"
                           yFract="0.71932105"
                           z3="1.86149"
                           zFract="0.25702228"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.88428"
                           xFract="0.26016897"
                           y3="3.55976"
                           yFract="0.49150821"
                           z3="1.78368"
                           zFract="0.24627878"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69719"
                           xFract="0.23433681"
                           y3="5.42101"
                           yFract="0.74849735"
                           z3="0.13335"
                           zFract="0.01841209"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16795"
                           xFract="0.98970331"
                           y3="3.56146"
                           yFract="0.49174293"
                           z3="3.62206"
                           zFract="0.50011018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13536"
                           xFract="0.9852035"
                           y3="5.46448"
                           yFract="0.7544994"
                           z3="5.38491"
                           zFract="0.7435129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79171"
                           xFract="0.24738751"
                           y3="3.76431"
                           yFract="0.51975113"
                           z3="5.4881"
                           zFract="0.75776069"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80849"
                           xFract="0.24970438"
                           y3="5.41617"
                           yFract="0.74782907"
                           z3="3.52145"
                           zFract="0.48621862"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5928"
                           xFract="0.49607015"
                           y3="7.10213"
                           yFract="0.98061532"
                           z3="7.14634"
                           zFract="0.98671955"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66656"
                           xFract="0.50625445"
                           y3="1.79809"
                           yFract="0.24826842"
                           z3="1.84724"
                           zFract="0.25505473"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52899"
                           xFract="0.76340651"
                           y3="0.03045"
                           yFract="0.00420434"
                           z3="1.79431"
                           zFract="0.2477465"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.5589"
                           xFract="0.76753629"
                           y3="1.85575"
                           yFract="0.25622973"
                           z3="7.2103"
                           zFract="0.99555072"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50386"
                           xFract="0.48378991"
                           y3="7.22469"
                           yFract="0.9975376"
                           z3="3.75036"
                           zFract="0.517825"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62263"
                           xFract="0.50018888"
                           y3="1.84935"
                           yFract="0.25534606"
                           z3="5.49877"
                           zFract="0.75923394"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38619"
                           xFract="0.74368963"
                           y3="7.19431"
                           yFract="0.99334293"
                           z3="5.45096"
                           zFract="0.75263265"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36822"
                           xFract="0.74120845"
                           y3="1.72813"
                           yFract="0.23860881"
                           z3="3.62416"
                           zFract="0.50040014"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66924"
                           xFract="0.50662449"
                           y3="3.68795"
                           yFract="0.50920784"
                           z3="7.23112"
                           zFract="0.99842541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64776"
                           xFract="0.50365867"
                           y3="5.54343"
                           yFract="0.76540029"
                           z3="1.86997"
                           zFract="0.25819314"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34029"
                           xFract="0.73735206"
                           y3="3.54728"
                           yFract="0.48978505"
                           z3="1.91667"
                           zFract="0.26464117"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42073"
                           xFract="0.74845869"
                           y3="5.49261"
                           yFract="0.7583834"
                           z3="7.23479"
                           zFract="0.99893214"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57287"
                           xFract="0.49331835"
                           y3="3.70734"
                           yFract="0.51188508"
                           z3="3.66845"
                           zFract="0.50651541"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63565"
                           xFract="0.5019866"
                           y3="5.42272"
                           yFract="0.74873345"
                           z3="5.43479"
                           zFract="0.7504"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43319"
                           xFract="0.75017908"
                           y3="3.63675"
                           yFract="0.50213848"
                           z3="5.32446"
                           zFract="0.73516636"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48297"
                           xFract="0.75705238"
                           y3="5.43686"
                           yFract="0.75068581"
                           z3="3.63948"
                           zFract="0.50251542"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1;;s2s3s6;;;s2s8;s11;s10;s9s13;s4s6;s7s11s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s14s17s21;s5s13s18s19s22;s4s15s20s22;s11s12s16s21;s10s13s18s24s26;s9s14s17s23s25;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s25s28s29;s9s13s14s20s22s24s25s28s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.841">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02398"
                           xFract="0.003311"
                           y3="0.04103"
                           yFract="0.00566515"
                           z3="7.22619"
                           zFract="0.99774471"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02932"
                           xFract="0.00404831"
                           y3="1.93437"
                           yFract="0.26708507"
                           z3="1.83071"
                           zFract="0.25277238"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8490"
                           xFract="0.25529774"
                           y3="0.08859"
                           yFract="0.01223192"
                           z3="1.8271"
                           zFract="0.25227393"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.02482"
                           xFract="0.27957381"
                           y3="1.77763"
                           yFract="0.24544344"
                           z3="7.23152"
                           zFract="0.99848064"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21179"
                           xFract="0.99575645"
                           y3="0.03656"
                           yFract="0.00504796"
                           z3="3.55819"
                           zFract="0.49129143"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04046"
                           xFract="0.00558645"
                           y3="1.76123"
                           yFract="0.24317904"
                           z3="5.38322"
                           zFract="0.74327955"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82225"
                           xFract="0.25160427"
                           y3="7.13381"
                           yFract="0.98498949"
                           z3="5.34092"
                           zFract="0.73743905"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85877"
                           xFract="0.25664672"
                           y3="1.77684"
                           yFract="0.24533436"
                           z3="3.66212"
                           zFract="0.5056414"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20945"
                           xFract="0.99543336"
                           y3="3.67341"
                           yFract="0.50720025"
                           z3="7.13445"
                           zFract="0.98507785"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12062"
                           xFract="0.9831683"
                           y3="5.1983"
                           yFract="0.71774702"
                           z3="1.86363"
                           zFract="0.25731775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89091"
                           xFract="0.2610844"
                           y3="3.56067"
                           yFract="0.49163386"
                           z3="1.79336"
                           zFract="0.24761533"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68896"
                           xFract="0.23320047"
                           y3="5.43202"
                           yFract="0.75001754"
                           z3="0.13394"
                           zFract="0.01849355"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16983"
                           xFract="0.98996289"
                           y3="3.55596"
                           yFract="0.49098353"
                           z3="3.62545"
                           zFract="0.50057825"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14105"
                           xFract="0.98598914"
                           y3="5.45836"
                           yFract="0.75365439"
                           z3="5.38287"
                           zFract="0.74323123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78122"
                           xFract="0.24593912"
                           y3="3.76627"
                           yFract="0.52002175"
                           z3="5.47875"
                           zFract="0.75646971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79766"
                           xFract="0.24820905"
                           y3="5.41511"
                           yFract="0.74768271"
                           z3="3.51522"
                           zFract="0.48535842"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59605"
                           xFract="0.49651889"
                           y3="7.10858"
                           yFract="0.98150589"
                           z3="7.1467"
                           zFract="0.98676925"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66264"
                           xFract="0.5057132"
                           y3="1.79345"
                           yFract="0.24762776"
                           z3="1.8416"
                           zFract="0.254276"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53313"
                           xFract="0.76397814"
                           y3="0.03891"
                           yFract="0.00537244"
                           z3="1.79379"
                           zFract="0.24767471"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.57213"
                           xFract="0.769363"
                           y3="1.85285"
                           yFract="0.25582932"
                           z3="7.20884"
                           zFract="0.99534914"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50103"
                           xFract="0.48339916"
                           y3="7.21908"
                           yFract="0.99676301"
                           z3="3.75545"
                           zFract="0.5185278"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63158"
                           xFract="0.50142464"
                           y3="1.84544"
                           yFract="0.2548062"
                           z3="5.5008"
                           zFract="0.75951422"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38784"
                           xFract="0.74391745"
                           y3="7.19735"
                           yFract="0.99376267"
                           z3="5.44546"
                           zFract="0.75187324"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36791"
                           xFract="0.74116565"
                           y3="1.72547"
                           yFract="0.23824153"
                           z3="3.62006"
                           zFract="0.49983404"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6760"
                           xFract="0.50755786"
                           y3="3.68442"
                           yFract="0.50872044"
                           z3="7.22665"
                           zFract="0.99780822"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6430"
                           xFract="0.50300144"
                           y3="5.55623"
                           yFract="0.76716763"
                           z3="1.85884"
                           zFract="0.25665638"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34142"
                           xFract="0.73750808"
                           y3="3.5310"
                           yFract="0.48753722"
                           z3="1.91096"
                           zFract="0.26385277"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4219"
                           xFract="0.74862023"
                           y3="5.49867"
                           yFract="0.75922013"
                           z3="7.23037"
                           zFract="0.99832186"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57347"
                           xFract="0.4934012"
                           y3="3.70711"
                           yFract="0.51185333"
                           z3="3.67852"
                           zFract="0.50790581"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64105"
                           xFract="0.5027322"
                           y3="5.43544"
                           yFract="0.75048975"
                           z3="5.43837"
                           zFract="0.7508943"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43171"
                           xFract="0.74997473"
                           y3="3.63997"
                           yFract="0.50258308"
                           z3="5.32473"
                           zFract="0.73520364"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48194"
                           xFract="0.75691016"
                           y3="5.43622"
                           yFract="0.75059744"
                           z3="3.63917"
                           zFract="0.50247262"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1;;s2s3s6;;;s2s8;s11;s10;s9s13;s4s6;s7s11s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s14s17s21;s5s13s18s19s22;s4s15s20s22;s11s12s16s21;s10s13s18s24s26;s9s14s17s23s25;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s25s28s29;s9s13s14s20s22s24s25s28s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.842">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02184"
                           xFract="0.00301552"
                           y3="0.04036"
                           yFract="0.00557264"
                           z3="7.23255"
                           zFract="0.99862286"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02917"
                           xFract="0.0040276"
                           y3="1.9444"
                           yFract="0.26846994"
                           z3="1.83598"
                           zFract="0.25350002"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84595"
                           xFract="0.25487661"
                           y3="0.08869"
                           yFract="0.01224573"
                           z3="1.82308"
                           zFract="0.25171888"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.02838"
                           xFract="0.28006535"
                           y3="1.77989"
                           yFract="0.24575549"
                           z3="7.23804"
                           zFract="0.99938088"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20481"
                           xFract="0.9947927"
                           y3="0.0308"
                           yFract="0.00425266"
                           z3="3.56092"
                           zFract="0.49166837"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03602"
                           xFract="0.0049734"
                           y3="1.76634"
                           yFract="0.24388459"
                           z3="5.38295"
                           zFract="0.74324227"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82191"
                           xFract="0.25155733"
                           y3="7.12976"
                           yFract="0.98443029"
                           z3="5.34814"
                           zFract="0.73843594"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86557"
                           xFract="0.25758562"
                           y3="1.77737"
                           yFract="0.24540754"
                           z3="3.66653"
                           zFract="0.50625031"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20346"
                           xFract="0.9946063"
                           y3="3.66312"
                           yFract="0.50577948"
                           z3="7.13236"
                           zFract="0.98478928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.11449"
                           xFract="0.98232191"
                           y3="5.1878"
                           yFract="0.71629725"
                           z3="1.86525"
                           zFract="0.25754143"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.89758"
                           xFract="0.26200535"
                           y3="3.56188"
                           yFract="0.49180092"
                           z3="1.80339"
                           zFract="0.24900021"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6810"
                           xFract="0.23210141"
                           y3="5.44358"
                           yFract="0.75161366"
                           z3="0.13417"
                           zFract="0.01852531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17273"
                           xFract="0.9903633"
                           y3="3.55028"
                           yFract="0.49019927"
                           z3="3.62947"
                           zFract="0.50113331"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14793"
                           xFract="0.98693908"
                           y3="5.45218"
                           yFract="0.7528011"
                           z3="5.3810"
                           zFract="0.74297303"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77047"
                           xFract="0.24445483"
                           y3="3.76758"
                           yFract="0.52020263"
                           z3="5.4688"
                           zFract="0.75509588"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78582"
                           xFract="0.24657426"
                           y3="5.41393"
                           yFract="0.74751979"
                           z3="3.50905"
                           zFract="0.48450651"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59938"
                           xFract="0.49697868"
                           y3="7.11626"
                           yFract="0.9825663"
                           z3="7.14799"
                           zFract="0.98694737"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6586"
                           xFract="0.50515539"
                           y3="1.78826"
                           yFract="0.24691116"
                           z3="1.83552"
                           zFract="0.25343651"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53678"
                           xFract="0.76448211"
                           y3="0.04744"
                           yFract="0.0065502"
                           z3="1.79303"
                           zFract="0.24756977"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.58474"
                           xFract="0.77110411"
                           y3="1.84967"
                           yFract="0.25539025"
                           z3="7.2074"
                           zFract="0.99515031"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.49967"
                           xFract="0.48321138"
                           y3="7.21346"
                           yFract="0.99598703"
                           z3="3.75944"
                           zFract="0.51907871"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64114"
                           xFract="0.50274462"
                           y3="1.84142"
                           yFract="0.25425114"
                           z3="5.50227"
                           zFract="0.75971719"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38998"
                           xFract="0.74421293"
                           y3="7.20132"
                           yFract="0.99431082"
                           z3="5.43957"
                           zFract="0.75105999"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36765"
                           xFract="0.74112975"
                           y3="1.72294"
                           yFract="0.2378922"
                           z3="3.61628"
                           zFract="0.49931212"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68298"
                           xFract="0.50852161"
                           y3="3.68074"
                           yFract="0.50821233"
                           z3="7.22232"
                           zFract="0.99721036"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63831"
                           xFract="0.50235388"
                           y3="5.56886"
                           yFract="0.7689115"
                           z3="1.84708"
                           zFract="0.25503264"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34254"
                           xFract="0.73766273"
                           y3="3.5148"
                           yFract="0.48530043"
                           z3="1.90436"
                           zFract="0.26294148"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42347"
                           xFract="0.74883701"
                           y3="5.50423"
                           yFract="0.75998782"
                           z3="7.22625"
                           zFract="0.99775299"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57418"
                           xFract="0.49349923"
                           y3="3.70622"
                           yFract="0.51173044"
                           z3="3.68862"
                           zFract="0.50930035"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64638"
                           xFract="0.50346813"
                           y3="5.44799"
                           yFract="0.75222257"
                           z3="5.44191"
                           zFract="0.75138308"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43002"
                           xFract="0.74974139"
                           y3="3.64283"
                           yFract="0.50297797"
                           z3="5.32584"
                           zFract="0.7353569"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47995"
                           xFract="0.75663539"
                           y3="5.43597"
                           yFract="0.75056293"
                           z3="3.63839"
                           zFract="0.50236492"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s1;;s1;;s2s3s6;;;s2s8;s11;s10;s9s13;s4s6s8;s7s11s15;s7;s3s8s11;s5s18;s9;s7s16;s4s8s15s20;s14s17s21;s5s13s18s19s22;s4s15s20s22;s11s12s16s21;s10s13s18s24s26;s9s14s17s23s25;s8s11s15s16s18s22s24s26s27;s7s15s16s17s21s23s25s28s29;s9s13s14s20s22s24s25s28s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.843">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01999"
                           xFract="0.00276009"
                           y3="0.03958"
                           yFract="0.00546495"
                           z3="7.23924"
                           zFract="0.99954657"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02924"
                           xFract="0.00403727"
                           y3="1.95395"
                           yFract="0.26978854"
                           z3="1.84087"
                           zFract="0.2541752"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84225"
                           xFract="0.25436574"
                           y3="0.08842"
                           yFract="0.01220845"
                           z3="1.81881"
                           zFract="0.2511293"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.0304"
                           xFract="0.28034426"
                           y3="1.78249"
                           yFract="0.24611448"
                           z3="0.00211"
                           zFract="0.00029133"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19818"
                           xFract="0.99387727"
                           y3="0.0246"
                           yFract="0.00339661"
                           z3="3.5639"
                           zFract="0.49207983"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03159"
                           xFract="0.00436174"
                           y3="1.77172"
                           yFract="0.24462743"
                           z3="5.38294"
                           zFract="0.74324089"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82043"
                           xFract="0.25135298"
                           y3="7.12596"
                           yFract="0.98390561"
                           z3="5.35678"
                           zFract="0.73962889"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87225"
                           xFract="0.25850795"
                           y3="1.77867"
                           yFract="0.24558704"
                           z3="3.67111"
                           zFract="0.50688268"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19746"
                           xFract="0.99377786"
                           y3="3.65213"
                           yFract="0.50426205"
                           z3="7.13074"
                           zFract="0.9845656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.10882"
                           xFract="0.98153903"
                           y3="5.17823"
                           yFract="0.71497588"
                           z3="1.86629"
                           zFract="0.25768503"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.90431"
                           xFract="0.26293458"
                           y3="3.56343"
                           yFract="0.49201494"
                           z3="1.81366"
                           zFract="0.25041822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.67334"
                           xFract="0.23104376"
                           y3="5.45553"
                           yFract="0.75326364"
                           z3="0.13402"
                           zFract="0.0185046"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17659"
                           xFract="0.99089627"
                           y3="3.54447"
                           yFract="0.48939707"
                           z3="3.63411"
                           zFract="0.50177397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15593"
                           xFract="0.98804367"
                           y3="5.44602"
                           yFract="0.75195056"
                           z3="5.37932"
                           zFract="0.74274107"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75958"
                           xFract="0.24295121"
                           y3="3.76823"
                           yFract="0.52029237"
                           z3="5.45834"
                           zFract="0.75365163"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77308"
                           xFract="0.24481521"
                           y3="5.41268"
                           yFract="0.7473472"
                           z3="3.50298"
                           zFract="0.4836684"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60282"
                           xFract="0.49745365"
                           y3="7.1252"
                           yFract="0.98380068"
                           z3="7.15023"
                           zFract="0.98725665"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6545"
                           xFract="0.50458928"
                           y3="1.78251"
                           yFract="0.24611724"
                           z3="1.82905"
                           zFract="0.25254317"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53991"
                           xFract="0.76491428"
                           y3="0.05596"
                           yFract="0.00772659"
                           z3="1.7920"
                           zFract="0.24742755"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.59658"
                           xFract="0.7727389"
                           y3="1.84619"
                           yFract="0.25490975"
                           z3="7.20599"
                           zFract="0.99495563"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.4998"
                           xFract="0.48322933"
                           y3="7.20786"
                           yFract="0.99521382"
                           z3="3.76222"
                           zFract="0.51946255"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65126"
                           xFract="0.50414193"
                           y3="1.8373"
                           yFract="0.25368228"
                           z3="5.50318"
                           zFract="0.75984284"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39266"
                           xFract="0.74458297"
                           y3="7.20619"
                           yFract="0.99498324"
                           z3="5.43333"
                           zFract="0.75019841"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36739"
                           xFract="0.74109385"
                           y3="1.72057"
                           yFract="0.23756497"
                           z3="3.61289"
                           zFract="0.49884405"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69012"
                           xFract="0.50950746"
                           y3="3.67695"
                           yFract="0.50768903"
                           z3="7.21815"
                           zFract="0.9966346"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63374"
                           xFract="0.50172288"
                           y3="5.5812"
                           yFract="0.77061533"
                           z3="1.83479"
                           zFract="0.25333572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34356"
                           xFract="0.73780356"
                           y3="3.49882"
                           yFract="0.48309402"
                           z3="1.89694"
                           zFract="0.26191698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42547"
                           xFract="0.74911315"
                           y3="5.50925"
                           yFract="0.76068094"
                           z3="7.2225"
                           zFract="0.99723522"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57502"
                           xFract="0.49361521"
                           y3="3.70472"
                           yFract="0.51152333"
                           z3="3.69865"
                           zFract="0.51068523"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65157"
                           xFract="0.50418473"
                           y3="5.46017"
                           yFract="0.7539043"
                           z3="5.4454"
                           zFract="0.75186496"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42811"
                           xFract="0.74947767"
                           y3="3.64532"
                           yFract="0.50332177"
                           z3="5.32782"
                           zFract="0.73563029"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47696"
                           xFract="0.75622255"
                           y3="5.43608"
                           yFract="0.75057811"
                           z3="3.63708"
                           zFract="0.50218405"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s3;;s1;;s2s3s6;;;s2s4s8;s11;s10;s9s13;s6s8;s7s11s15;s7;s3s4s8s11;s5s18;s9;s7s16;s8s20;s14s17s21;s5s13s18s19s22;s15s20s22;s11s12s16s21;s10s13s18s24;s9s14s17s23s25;s8s11s15s16s18s22s24s26s27;s7s15s17s21s23s25s28s29;s9s13s14s20s22s24s25s28s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.844">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01846"
                           xFract="0.00254884"
                           y3="0.0387"
                           yFract="0.00534344"
                           z3="0.00367"
                           zFract="0.00050673"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02962"
                           xFract="0.00408973"
                           y3="1.96287"
                           yFract="0.27102016"
                           z3="1.84535"
                           zFract="0.25479377"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83786"
                           xFract="0.2537596"
                           y3="0.0878"
                           yFract="0.01212285"
                           z3="1.81439"
                           zFract="0.25051902"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.0308"
                           xFract="0.28039949"
                           y3="1.78549"
                           yFract="0.2465287"
                           z3="0.00864"
                           zFract="0.00119295"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19199"
                           xFract="0.9930226"
                           y3="0.0180"
                           yFract="0.00248532"
                           z3="3.56712"
                           zFract="0.49252443"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02724"
                           xFract="0.00376112"
                           y3="1.77728"
                           yFract="0.24539511"
                           z3="5.38316"
                           zFract="0.74327127"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81778"
                           xFract="0.25098709"
                           y3="7.12246"
                           yFract="0.98342235"
                           z3="5.36678"
                           zFract="0.74100963"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87878"
                           xFract="0.25940956"
                           y3="1.78069"
                           yFract="0.24586594"
                           z3="3.67587"
                           zFract="0.50753991"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19158"
                           xFract="0.99296599"
                           y3="3.64059"
                           yFract="0.50266868"
                           z3="7.12962"
                           zFract="0.98441096"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.10361"
                           xFract="0.98081967"
                           y3="5.16964"
                           yFract="0.71378983"
                           z3="1.86669"
                           zFract="0.25774026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91108"
                           xFract="0.26386934"
                           y3="3.56535"
                           yFract="0.49228004"
                           z3="1.82407"
                           zFract="0.25185557"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66602"
                           xFract="0.23003307"
                           y3="5.46767"
                           yFract="0.75493985"
                           z3="0.13347"
                           zFract="0.01842866"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18138"
                           xFract="0.99155764"
                           y3="3.53859"
                           yFract="0.48858519"
                           z3="3.63936"
                           zFract="0.50249885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16492"
                           xFract="0.98928495"
                           y3="5.43994"
                           yFract="0.75111108"
                           z3="5.37785"
                           zFract="0.7425381"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74872"
                           xFract="0.24145174"
                           y3="3.76821"
                           yFract="0.52028961"
                           z3="5.4475"
                           zFract="0.75215491"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.75954"
                           xFract="0.24294569"
                           y3="5.41139"
                           yFract="0.74716908"
                           z3="3.49704"
                           zFract="0.48284824"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60638"
                           xFract="0.49794519"
                           y3="7.13544"
                           yFract="0.98521455"
                           z3="7.15341"
                           zFract="0.98769573"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65038"
                           xFract="0.50402042"
                           y3="1.77619"
                           yFract="0.24524461"
                           z3="1.82226"
                           zFract="0.25160566"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54247"
                           xFract="0.76526774"
                           y3="0.06439"
                           yFract="0.00889055"
                           z3="1.7907"
                           zFract="0.24724806"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.60749"
                           xFract="0.77424528"
                           y3="1.84237"
                           yFract="0.25438231"
                           z3="7.20461"
                           zFract="0.99476508"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50138"
                           xFract="0.48344748"
                           y3="7.20233"
                           yFract="0.99445028"
                           z3="3.76372"
                           zFract="0.51966966"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66185"
                           xFract="0.50560412"
                           y3="1.83311"
                           yFract="0.25310375"
                           z3="5.50356"
                           zFract="0.75989531"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39594"
                           xFract="0.74503585"
                           y3="7.21193"
                           yFract="0.99577578"
                           z3="5.42678"
                           zFract="0.74929403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36712"
                           xFract="0.74105657"
                           y3="1.71839"
                           yFract="0.23726397"
                           z3="3.60992"
                           zFract="0.49843397"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69733"
                           xFract="0.51050297"
                           y3="3.6731"
                           yFract="0.50715745"
                           z3="7.21414"
                           zFract="0.99608092"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62934"
                           xFract="0.50111536"
                           y3="5.59312"
                           yFract="0.77226116"
                           z3="1.82208"
                           zFract="0.2515808"/>
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                           id="a27"
                           x3="5.34443"
                           xFract="0.73792369"
                           y3="3.48324"
                           yFract="0.48094283"
                           z3="1.88876"
                           zFract="0.26078754"/>
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                           id="a28"
                           x3="5.42792"
                           xFract="0.74945143"
                           y3="5.5137"
                           yFract="0.76129537"
                           z3="7.21914"
                           zFract="0.99677129"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57599"
                           xFract="0.49374914"
                           y3="3.70267"
                           yFract="0.51124028"
                           z3="3.70852"
                           zFract="0.51204801"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65655"
                           xFract="0.50487233"
                           y3="5.47182"
                           yFract="0.75551286"
                           z3="5.44883"
                           zFract="0.75233855"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42601"
                           xFract="0.74918771"
                           y3="3.64742"
                           yFract="0.50361172"
                           z3="5.33064"
                           zFract="0.73601965"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47295"
                           xFract="0.75566888"
                           y3="5.43651"
                           yFract="0.75063748"
                           z3="3.63523"
                           zFract="0.50192861"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
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                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a6 a15" order="S"/>
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                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s3;;;;s2s3s6;;;s2s4s8;s11;s10;s9s13;s6s8;s7s11s15;s7;s3s4s8s11;s5s18;s9;s7s16;s8s20;s14s17s21;s5s13s18s19s22;s15s20s22;s11s12s16s21;s10s13s18s24;s9s14s17s23s25;s8s11s15s16s22s24s26s27;s7s15s17s21s23s25s28s29;s9s13s14s20s22s24s25s28s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.845">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01726"
                           xFract="0.00238315"
                           y3="0.03776"
                           yFract="0.00521365"
                           z3="0.01081"
                           zFract="0.00149257"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0304"
                           xFract="0.00419743"
                           y3="1.97104"
                           yFract="0.27214822"
                           z3="1.8494"
                           zFract="0.25535297"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83275"
                           xFract="0.25305405"
                           y3="0.08686"
                           yFract="0.01199306"
                           z3="1.80991"
                           zFract="0.24990045"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.02952"
                           xFract="0.28022275"
                           y3="1.78893"
                           yFract="0.24700367"
                           z3="0.0150"
                           zFract="0.0020711"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18636"
                           xFract="0.99224524"
                           y3="0.01108"
                           yFract="0.00152985"
                           z3="3.57058"
                           zFract="0.49300216"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02305"
                           xFract="0.00318259"
                           y3="1.78291"
                           yFract="0.24617247"
                           z3="5.38361"
                           zFract="0.7433334"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81397"
                           xFract="0.25046103"
                           y3="7.11935"
                           yFract="0.98299295"
                           z3="5.37805"
                           zFract="0.74256571"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88512"
                           xFract="0.26028495"
                           y3="1.78334"
                           yFract="0.24623184"
                           z3="3.6808"
                           zFract="0.50822061"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18595"
                           xFract="0.99218863"
                           y3="3.62868"
                           yFract="0.50102423"
                           z3="7.12903"
                           zFract="0.9843295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.09885"
                           xFract="0.98016244"
                           y3="5.16206"
                           yFract="0.71274324"
                           z3="1.86642"
                           zFract="0.25770298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.9179"
                           xFract="0.264811"
                           y3="3.56766"
                           yFract="0.49259899"
                           z3="1.83451"
                           zFract="0.25329706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6591"
                           xFract="0.2290776"
                           y3="5.47981"
                           yFract="0.75661606"
                           z3="0.13252"
                           zFract="0.01829749"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18699"
                           xFract="0.99233223"
                           y3="3.53273"
                           yFract="0.48777608"
                           z3="3.64518"
                           zFract="0.50330244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17479"
                           xFract="0.99064774"
                           y3="5.43402"
                           yFract="0.75029368"
                           z3="5.37662"
                           zFract="0.74236827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73802"
                           xFract="0.23997435"
                           y3="3.7675"
                           yFract="0.52019158"
                           z3="5.4364"
                           zFract="0.7506223"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74534"
                           xFract="0.24098505"
                           y3="5.41012"
                           yFract="0.74699373"
                           z3="3.49127"
                           zFract="0.48205156"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61007"
                           xFract="0.49845468"
                           y3="7.14697"
                           yFract="0.98680653"
                           z3="7.1575"
                           zFract="0.98826045"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64627"
                           xFract="0.50345294"
                           y3="1.76932"
                           yFract="0.24429605"
                           z3="1.81525"
                           zFract="0.25063776"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54443"
                           xFract="0.76553837"
                           y3="0.07263"
                           yFract="0.01002827"
                           z3="1.78915"
                           zFract="0.24703405"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.61732"
                           xFract="0.77560254"
                           y3="1.83818"
                           yFract="0.25380378"
                           z3="7.20326"
                           zFract="0.99457869"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50433"
                           xFract="0.4838548"
                           y3="7.19689"
                           yFract="0.99369916"
                           z3="3.76388"
                           zFract="0.51969175"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67281"
                           xFract="0.50711741"
                           y3="1.82887"
                           yFract="0.25251832"
                           z3="5.50344"
                           zFract="0.75987874"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39989"
                           xFract="0.74558124"
                           y3="7.21849"
                           yFract="0.99668154"
                           z3="5.41999"
                           zFract="0.74835651"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36681"
                           xFract="0.74101377"
                           y3="1.71645"
                           yFract="0.23699611"
                           z3="3.6074"
                           zFract="0.49808603"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70454"
                           xFract="0.51149848"
                           y3="3.66924"
                           yFract="0.50662449"
                           z3="7.2103"
                           zFract="0.99555072"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62516"
                           xFract="0.50053821"
                           y3="5.60447"
                           yFract="0.7738283"
                           z3="1.80905"
                           zFract="0.24978171"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34508"
                           xFract="0.73801343"
                           y3="3.4682"
                           yFract="0.47886621"
                           z3="1.8799"
                           zFract="0.25956421"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43085"
                           xFract="0.74985599"
                           y3="5.51755"
                           yFract="0.76182695"
                           z3="7.2162"
                           zFract="0.99636536"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5771"
                           xFract="0.4939024"
                           y3="3.70013"
                           yFract="0.51088957"
                           z3="3.71816"
                           zFract="0.51337904"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66122"
                           xFract="0.50551714"
                           y3="5.48278"
                           yFract="0.75702614"
                           z3="5.45221"
                           zFract="0.75280524"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42374"
                           xFract="0.74887429"
                           y3="3.64914"
                           yFract="0.50384921"
                           z3="5.33429"
                           zFract="0.73652362"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46792"
                           xFract="0.75497437"
                           y3="5.43721"
                           yFract="0.75073414"
                           z3="3.63281"
                           zFract="0.50159447"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s3;;;;s2s3s6;;;s2s4s8;s11;s10;s9s13;s6s8;s7s11s15;s7;s3s4s8s11;s5s18;s9;s7s16;s8s20;s14s17s21;s5s13s18s19s22;s15s20s22;s11s12s16s21;s10s13s18s24;s9s14s17s23s25;s8s11s15s16s22s24s27;s7s15s17s21s23s25s28s29;s9s13s14s20s22s24s25s28s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.846">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0164"
                           xFract="0.0022644"
                           y3="0.03678"
                           yFract="0.00507834"
                           z3="0.01808"
                           zFract="0.00249637"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03165"
                           xFract="0.00437002"
                           y3="1.97834"
                           yFract="0.27315615"
                           z3="1.85301"
                           zFract="0.25585141"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82689"
                           xFract="0.25224494"
                           y3="0.08565"
                           yFract="0.01182599"
                           z3="1.80548"
                           zFract="0.24928878"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.02651"
                           xFract="0.27980715"
                           y3="1.79285"
                           yFract="0.24754492"
                           z3="0.02106"
                           zFract="0.00290783"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18136"
                           xFract="0.99155488"
                           y3="0.00391"
                           yFract="0.00053987"
                           z3="3.57424"
                           zFract="0.49350751"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01908"
                           xFract="0.00263444"
                           y3="1.78852"
                           yFract="0.24694706"
                           z3="5.38424"
                           zFract="0.74342039"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80905"
                           xFract="0.24978171"
                           y3="7.1167"
                           yFract="0.98262705"
                           z3="5.39048"
                           zFract="0.74428197"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89123"
                           xFract="0.26112858"
                           y3="1.78654"
                           yFract="0.24667367"
                           z3="3.6859"
                           zFract="0.50892479"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1807"
                           xFract="0.99146375"
                           y3="3.61656"
                           yFract="0.49935078"
                           z3="7.12899"
                           zFract="0.98432397"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.09453"
                           xFract="0.97956596"
                           y3="5.15551"
                           yFract="0.71183886"
                           z3="1.86545"
                           zFract="0.25756905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92475"
                           xFract="0.2657568"
                           y3="3.57037"
                           yFract="0.49297317"
                           z3="1.84488"
                           zFract="0.25472888"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65264"
                           xFract="0.22818564"
                           y3="5.49177"
                           yFract="0.75826742"
                           z3="0.13115"
                           zFract="0.01810833"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19332"
                           xFract="0.99320624"
                           y3="3.52698"
                           yFract="0.48698216"
                           z3="3.65153"
                           zFract="0.50417921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18538"
                           xFract="0.99210993"
                           y3="5.42834"
                           yFract="0.74950943"
                           z3="5.37563"
                           zFract="0.74223158"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72766"
                           xFract="0.23854391"
                           y3="3.7661"
                           yFract="0.51999828"
                           z3="5.42518"
                           zFract="0.74907311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73063"
                           xFract="0.23895399"
                           y3="5.40895"
                           yFract="0.74683218"
                           z3="3.48572"
                           zFract="0.48128525"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61393"
                           xFract="0.49898765"
                           y3="7.15977"
                           yFract="0.98857387"
                           z3="7.16244"
                           zFract="0.98894253"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64223"
                           xFract="0.50289512"
                           y3="1.76193"
                           yFract="0.24327569"
                           z3="1.8081"
                           zFract="0.24965054"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54579"
                           xFract="0.76572615"
                           y3="0.08061"
                           yFract="0.0111301"
                           z3="1.78735"
                           zFract="0.24678551"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.62589"
                           xFract="0.77678583"
                           y3="1.83358"
                           yFract="0.25316865"
                           z3="7.20194"
                           zFract="0.99439643"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.50857"
                           xFract="0.48444023"
                           y3="7.19159"
                           yFract="0.99296737"
                           z3="3.76266"
                           zFract="0.5195233"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68402"
                           xFract="0.50866521"
                           y3="1.8246"
                           yFract="0.25192875"
                           z3="5.50283"
                           zFract="0.75979451"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40453"
                           xFract="0.7462219"
                           y3="7.22577"
                           yFract="0.99768672"
                           z3="5.41303"
                           zFract="0.74739552"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36645"
                           xFract="0.74096406"
                           y3="1.7148"
                           yFract="0.23676829"
                           z3="3.60535"
                           zFract="0.49780298"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71165"
                           xFract="0.51248018"
                           y3="3.66542"
                           yFract="0.50609705"
                           z3="7.20663"
                           zFract="0.99504399"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62122"
                           xFract="0.4999942"
                           y3="5.61514"
                           yFract="0.77530154"
                           z3="1.79583"
                           zFract="0.24795638"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34546"
                           xFract="0.7380659"
                           y3="3.45385"
                           yFract="0.47688485"
                           z3="1.87045"
                           zFract="0.25825941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43425"
                           xFract="0.75032544"
                           y3="5.52077"
                           yFract="0.76227155"
                           z3="7.2137"
                           zFract="0.99602017"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57838"
                           xFract="0.49407914"
                           y3="3.69716"
                           yFract="0.5104795"
                           z3="3.72746"
                           zFract="0.51466312"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66552"
                           xFract="0.50611085"
                           y3="5.49291"
                           yFract="0.75842483"
                           z3="5.45556"
                           zFract="0.75326778"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42135"
                           xFract="0.74854429"
                           y3="3.65051"
                           yFract="0.50403837"
                           z3="5.33873"
                           zFract="0.73713667"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46188"
                           xFract="0.75414041"
                           y3="5.43812"
                           yFract="0.75085978"
                           z3="3.62984"
                           zFract="0.50118439"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s3;;;;s2s3s6;;;s2s4s8;s11;s10;s9s13;s6s8;s7s11s15;s7;s3s4s8s11;s5s18;s9;s7s16;s8s20;s14s17s21;s5s13s18s19s22;s15s20s22;s11s12s16s21;s10s13s18s24;s9s14s17s23s25;s8s11s15s16s22s24s27;s7s15s17s21s23s25s28s29;s9s13s14s20s22s24s25s28s29s30;s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.847">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01586"
                           xFract="0.00218984"
                           y3="0.0358"
                           yFract="0.00494303"
                           z3="0.02539"
                           zFract="0.00350568"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03346"
                           xFract="0.00461994"
                           y3="1.98465"
                           yFract="0.2740274"
                           z3="1.85616"
                           zFract="0.25628634"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82027"
                           xFract="0.25133089"
                           y3="0.0842"
                           yFract="0.01162578"
                           z3="1.80123"
                           zFract="0.24870197"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.02176"
                           xFract="0.2791513"
                           y3="1.7973"
                           yFract="0.24815934"
                           z3="0.02668"
                           zFract="0.0036838"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17707"
                           xFract="0.99096254"
                           y3="7.2391"
                           yFract="0.99952724"
                           z3="3.57808"
                           zFract="0.49403771"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0154"
                           xFract="0.00212633"
                           y3="1.79398"
                           yFract="0.24770094"
                           z3="5.38503"
                           zFract="0.74352947"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8031"
                           xFract="0.24896017"
                           y3="7.11457"
                           yFract="0.98233295"
                           z3="5.40389"
                           zFract="0.74613353"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89708"
                           xFract="0.26193631"
                           y3="1.79019"
                           yFract="0.24717764"
                           z3="3.69114"
                           zFract="0.50964829"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17595"
                           xFract="0.9908079"
                           y3="3.60443"
                           yFract="0.49767595"
                           z3="7.12952"
                           zFract="0.98439715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.09064"
                           xFract="0.97902886"
                           y3="5.1500"
                           yFract="0.71107807"
                           z3="1.86375"
                           zFract="0.25733432"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93163"
                           xFract="0.26670674"
                           y3="3.57349"
                           yFract="0.49340396"
                           z3="1.85504"
                           zFract="0.2561317"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64669"
                           xFract="0.22736411"
                           y3="5.50333"
                           yFract="0.75986355"
                           z3="0.12937"
                           zFract="0.01786256"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20025"
                           xFract="0.99416308"
                           y3="3.52142"
                           yFract="0.48621447"
                           z3="3.65831"
                           zFract="0.50511534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19651"
                           xFract="0.99364669"
                           y3="5.42295"
                           yFract="0.74876521"
                           z3="5.37491"
                           zFract="0.74213216"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71781"
                           xFract="0.23718389"
                           y3="3.76399"
                           yFract="0.51970694"
                           z3="5.41398"
                           zFract="0.74752669"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71559"
                           xFract="0.23687736"
                           y3="5.40793"
                           yFract="0.74669135"
                           z3="3.48044"
                           zFract="0.48055623"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61798"
                           xFract="0.49954684"
                           y3="7.1738"
                           yFract="0.99051104"
                           z3="7.16816"
                           zFract="0.98973231"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6383"
                           xFract="0.50235249"
                           y3="1.75404"
                           yFract="0.24218629"
                           z3="1.8009"
                           zFract="0.24865641"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54651"
                           xFract="0.76582556"
                           y3="0.08824"
                           yFract="0.0121836"
                           z3="1.78533"
                           zFract="0.2465066"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.63306"
                           xFract="0.77777581"
                           y3="1.82854"
                           yFract="0.25247276"
                           z3="7.20066"
                           zFract="0.99421969"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.51395"
                           xFract="0.48518307"
                           y3="7.18646"
                           yFract="0.99225905"
                           z3="3.76006"
                           zFract="0.51916431"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69535"
                           xFract="0.51022958"
                           y3="1.82031"
                           yFract="0.25133641"
                           z3="5.50179"
                           zFract="0.75965092"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4099"
                           xFract="0.74696335"
                           y3="7.23369"
                           yFract="0.99878026"
                           z3="5.40599"
                           zFract="0.74642348"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36604"
                           xFract="0.74090745"
                           y3="1.71349"
                           yFract="0.23658741"
                           z3="3.60378"
                           zFract="0.4975862"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71857"
                           xFract="0.51343565"
                           y3="3.66167"
                           yFract="0.50557927"
                           z3="7.20316"
                           zFract="0.99456488"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61756"
                           xFract="0.49948885"
                           y3="5.62499"
                           yFract="0.77666156"
                           z3="1.78251"
                           zFract="0.24611724"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34554"
                           xFract="0.73807695"
                           y3="3.44037"
                           yFract="0.47502362"
                           z3="1.8605"
                           zFract="0.25688558"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43812"
                           xFract="0.75085978"
                           y3="5.52336"
                           yFract="0.76262916"
                           z3="7.21163"
                           zFract="0.99573436"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57982"
                           xFract="0.49427796"
                           y3="3.69382"
                           yFract="0.51001833"
                           z3="3.73636"
                           zFract="0.51589197"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66939"
                           xFract="0.5066452"
                           y3="5.50209"
                           yFract="0.75969234"
                           z3="5.4589"
                           zFract="0.75372895"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41888"
                           xFract="0.74820325"
                           y3="3.65154"
                           yFract="0.50418059"
                           z3="5.34393"
                           zFract="0.73785465"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45488"
                           xFract="0.75317389"
                           y3="5.43918"
                           yFract="0.75100614"
                           z3="3.62631"
                           zFract="0.50069699"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
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                     <bond atomRefs2="a5 a14" order="S"/>
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                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
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                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
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                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a13 a24" order="S"/>
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                     <bond atomRefs2="a14 a23" order="S"/>
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                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s3;;;;s2s3s6;;;s2s4s8;s11;s10;s5s9s13;s6s8;s7s11s15;s7;s3s4s8s11;s18;s9;s7s16;s8s20;s5s14s17s21;s13s18s19s22;s15s20s22;s11s12s16s21;s10s13s18s24;s9s14s17s23s25;s8s11s15s16s22s24s27;s7s15s17s21s23s25s28s29;s9s13s14s20s22s24s25s28s29s30;s5s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.848">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01562"
                           xFract="0.00215671"
                           y3="0.03484"
                           yFract="0.00481048"
                           z3="0.03268"
                           zFract="0.00451224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03588"
                           xFract="0.00495407"
                           y3="1.98987"
                           yFract="0.27474814"
                           z3="1.85884"
                           zFract="0.25665638"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8129"
                           xFract="0.25031329"
                           y3="0.08256"
                           yFract="0.01139934"
                           z3="1.79726"
                           zFract="0.24815382"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.01524"
                           xFract="0.27825106"
                           y3="1.8023"
                           yFract="0.24884971"
                           z3="0.03175"
                           zFract="0.00438383"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17357"
                           xFract="0.99047929"
                           y3="7.23169"
                           yFract="0.99850411"
                           z3="3.58205"
                           zFract="0.49458587"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01207"
                           xFract="0.00166655"
                           y3="1.79919"
                           yFract="0.2484203"
                           z3="5.38596"
                           zFract="0.74365787"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79622"
                           xFract="0.24801022"
                           y3="7.11306"
                           yFract="0.98212446"
                           z3="5.41812"
                           zFract="0.74809831"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90263"
                           xFract="0.26270262"
                           y3="1.79416"
                           yFract="0.24772579"
                           z3="3.69651"
                           zFract="0.51038975"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17183"
                           xFract="0.99023904"
                           y3="3.59248"
                           yFract="0.49602597"
                           z3="7.13065"
                           zFract="0.98455318"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08717"
                           xFract="0.97854974"
                           y3="5.14553"
                           yFract="0.71046088"
                           z3="1.86132"
                           zFract="0.2569988"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.93855"
                           xFract="0.26766221"
                           y3="3.57701"
                           yFract="0.49388998"
                           z3="1.86491"
                           zFract="0.25749449"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64133"
                           xFract="0.22662403"
                           y3="5.51428"
                           yFract="0.76137545"
                           z3="0.12717"
                           zFract="0.0175588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20762"
                           xFract="0.99518069"
                           y3="3.51615"
                           yFract="0.48548683"
                           z3="3.66542"
                           zFract="0.50609705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20796"
                           xFract="0.99522763"
                           y3="5.41793"
                           yFract="0.74807208"
                           z3="5.37448"
                           zFract="0.74207279"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70864"
                           xFract="0.23591775"
                           y3="3.76115"
                           yFract="0.51931481"
                           z3="5.40298"
                           zFract="0.74600788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7004"
                           xFract="0.23478003"
                           y3="5.40714"
                           yFract="0.74658227"
                           z3="3.47548"
                           zFract="0.47987138"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62224"
                           xFract="0.50013504"
                           y3="7.18899"
                           yFract="0.99260838"
                           z3="7.17455"
                           zFract="0.9906146"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63451"
                           xFract="0.5018292"
                           y3="1.74572"
                           yFract="0.24103752"
                           z3="1.79375"
                           zFract="0.24766918"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54661"
                           xFract="0.76583937"
                           y3="0.09541"
                           yFract="0.01317358"
                           z3="1.78311"
                           zFract="0.24620008"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.63868"
                           xFract="0.77855179"
                           y3="1.82301"
                           yFract="0.25170921"
                           z3="7.19943"
                           zFract="0.99404986"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52033"
                           xFract="0.48606397"
                           y3="7.18154"
                           yFract="0.99157973"
                           z3="3.75609"
                           zFract="0.51861616"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70666"
                           xFract="0.51179119"
                           y3="1.81603"
                           yFract="0.25074546"
                           z3="5.50035"
                           zFract="0.75945209"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41601"
                           xFract="0.74780698"
                           y3="7.24212"
                           yFract="0.99994422"
                           z3="5.39896"
                           zFract="0.74545283"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36557"
                           xFract="0.74084256"
                           y3="1.71258"
                           yFract="0.23646176"
                           z3="3.60269"
                           zFract="0.4974357"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7252"
                           xFract="0.51435107"
                           y3="3.65804"
                           yFract="0.50507806"
                           z3="7.19989"
                           zFract="0.99411338"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61422"
                           xFract="0.49902769"
                           y3="5.63391"
                           yFract="0.77789318"
                           z3="1.76923"
                           zFract="0.24428362"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34526"
                           xFract="0.73803829"
                           y3="3.42788"
                           yFract="0.47329909"
                           z3="1.85016"
                           zFract="0.2554579"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44243"
                           xFract="0.75145488"
                           y3="5.52531"
                           yFract="0.7628984"
                           z3="7.2100"
                           zFract="0.9955093"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58143"
                           xFract="0.49450026"
                           y3="3.69019"
                           yFract="0.50951712"
                           z3="3.74478"
                           zFract="0.51705455"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67278"
                           xFract="0.50711327"
                           y3="5.51026"
                           yFract="0.7608204"
                           z3="5.46226"
                           zFract="0.75419288"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41639"
                           xFract="0.74785945"
                           y3="3.65227"
                           yFract="0.50428138"
                           z3="5.3498"
                           zFract="0.73866514"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44697"
                           xFract="0.75208173"
                           y3="5.44033"
                           yFract="0.75116493"
                           z3="3.62226"
                           zFract="0.5001378"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s3;;;;s2s3s6;;;s2s4s8;s11;s10;s5s9s13;s6s8;s7s11s15;s7;s3s4s8s11;s18;s9;s7s16;s8s20;s5s14s17s21;s13s18s19s22;s20s22;s11s12s16s21;s10s13s18s24;s9s14s17s23s25;s8s11s15s16s22s24s27;s7s15s17s21s23s25s28s29;s9s13s14s20s22s24s25s28s29s30;s5s10s13s14s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.849">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01566"
                           xFract="0.00216223"
                           y3="0.03396"
                           yFract="0.00468897"
                           z3="0.03987"
                           zFract="0.00550499"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03897"
                           xFract="0.00538072"
                           y3="1.9939"
                           yFract="0.27530458"
                           z3="1.86107"
                           zFract="0.25696428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80478"
                           xFract="0.24919213"
                           y3="0.08076"
                           yFract="0.01115081"
                           z3="1.79369"
                           zFract="0.2476609"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="2.00697"
                           xFract="0.2771092"
                           y3="1.80788"
                           yFract="0.24962016"
                           z3="0.03615"
                           zFract="0.00499135"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17089"
                           xFract="0.99010925"
                           y3="7.22428"
                           yFract="0.99748099"
                           z3="3.58611"
                           zFract="0.49514644"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00915"
                           xFract="0.00126337"
                           y3="1.80402"
                           yFract="0.2490872"
                           z3="5.3870"
                           zFract="0.74380147"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78857"
                           xFract="0.24695396"
                           y3="7.11224"
                           yFract="0.98201124"
                           z3="5.43298"
                           zFract="0.75015009"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90788"
                           xFract="0.2634275"
                           y3="1.79835"
                           yFract="0.24830432"
                           z3="3.70198"
                           zFract="0.51114501"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16847"
                           xFract="0.98977511"
                           y3="3.5809"
                           yFract="0.49442708"
                           z3="7.13236"
                           zFract="0.98478928"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08408"
                           xFract="0.9781231"
                           y3="5.14209"
                           yFract="0.70998591"
                           z3="1.85817"
                           zFract="0.25656387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94549"
                           xFract="0.26862044"
                           y3="3.58092"
                           yFract="0.49442984"
                           z3="1.87438"
                           zFract="0.25880204"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63663"
                           xFract="0.22597509"
                           y3="5.52443"
                           yFract="0.7627769"
                           z3="0.12457"
                           zFract="0.0171998"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21528"
                           xFract="0.99623833"
                           y3="3.51125"
                           yFract="0.48481027"
                           z3="3.67275"
                           zFract="0.50710912"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21954"
                           xFract="0.99682652"
                           y3="5.41334"
                           yFract="0.74743832"
                           z3="5.37435"
                           zFract="0.74205484"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70035"
                           xFract="0.23477313"
                           y3="3.75757"
                           yFract="0.51882051"
                           z3="5.39234"
                           zFract="0.74453878"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68525"
                           xFract="0.23268822"
                           y3="5.40664"
                           yFract="0.74651323"
                           z3="3.47088"
                           zFract="0.47923624"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62671"
                           xFract="0.50075222"
                           y3="7.20526"
                           yFract="0.99485483"
                           z3="7.18149"
                           zFract="0.99157283"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63089"
                           xFract="0.50132937"
                           y3="1.73701"
                           yFract="0.2398349"
                           z3="1.78676"
                           zFract="0.24670405"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54608"
                           xFract="0.76576619"
                           y3="0.10204"
                           yFract="0.01408901"
                           z3="1.78074"
                           zFract="0.24587285"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.64263"
                           xFract="0.77909718"
                           y3="1.81696"
                           yFract="0.25087387"
                           z3="7.19825"
                           zFract="0.99388694"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.52753"
                           xFract="0.4870581"
                           y3="7.17687"
                           yFract="0.99093493"
                           z3="3.75079"
                           zFract="0.51788437"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7178"
                           xFract="0.51332933"
                           y3="1.81179"
                           yFract="0.25016003"
                           z3="5.49856"
                           zFract="0.75920494"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42286"
                           xFract="0.74875278"
                           y3="0.00839"
                           yFract="0.00115844"
                           z3="5.39202"
                           zFract="0.7444946"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36507"
                           xFract="0.74077352"
                           y3="1.71212"
                           yFract="0.23639825"
                           z3="3.60205"
                           zFract="0.49734733"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73143"
                           xFract="0.51521127"
                           y3="3.65454"
                           yFract="0.50459481"
                           z3="7.19684"
                           zFract="0.99369225"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61119"
                           xFract="0.49860932"
                           y3="5.64177"
                           yFract="0.77897843"
                           z3="1.75608"
                           zFract="0.24246796"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34462"
                           xFract="0.73794992"
                           y3="3.41654"
                           yFract="0.47173333"
                           z3="1.83956"
                           zFract="0.25399433"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44718"
                           xFract="0.75211073"
                           y3="5.52662"
                           yFract="0.76307928"
                           z3="7.20879"
                           zFract="0.99534223"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58322"
                           xFract="0.49474741"
                           y3="3.68633"
                           yFract="0.50898416"
                           z3="3.75264"
                           zFract="0.51813981"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67562"
                           xFract="0.50750539"
                           y3="5.51736"
                           yFract="0.76180072"
                           z3="5.46567"
                           zFract="0.75466371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41394"
                           xFract="0.74752117"
                           y3="3.65275"
                           yFract="0.50434766"
                           z3="5.35629"
                           zFract="0.73956124"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43821"
                           xFract="0.75087221"
                           y3="5.44149"
                           yFract="0.75132509"
                           z3="3.61771"
                           zFract="0.49950956"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s3;;;;s2s3s6;;;s2s4s8;s11;s10;s5s9s13;s6s8;s7s11s15;s7;s3s4s8s11;s18;s9;s7s16;s8s20;s20s22;s13s18s19s22s23;s20s22;s11s12s16s21;s10s13s18s24;s9s14s17s25;s8s11s15s16s22s24s27;s7s15s17s21s25s28s29;s9s13s14s20s22s24s25s28s29s30;s5s10s13s14s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.850">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01593"
                           xFract="0.00219951"
                           y3="0.03317"
                           yFract="0.0045799"
                           z3="0.04688"
                           zFract="0.00647288"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04276"
                           xFract="0.00590402"
                           y3="1.9967"
                           yFract="0.27569118"
                           z3="1.86284"
                           zFract="0.25720867"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79596"
                           xFract="0.24797432"
                           y3="0.07884"
                           yFract="0.01088571"
                           z3="1.79062"
                           zFract="0.24723701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.99697"
                           xFract="0.27572846"
                           y3="1.81407"
                           yFract="0.25047483"
                           z3="0.03979"
                           zFract="0.00549394"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16906"
                           xFract="0.98985657"
                           y3="7.21697"
                           yFract="0.99647167"
                           z3="3.59022"
                           zFract="0.49571393"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0067"
                           xFract="0.00092509"
                           y3="1.80837"
                           yFract="0.24968782"
                           z3="5.38814"
                           zFract="0.74395887"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78028"
                           xFract="0.24580933"
                           y3="7.11218"
                           yFract="0.98200296"
                           z3="5.44825"
                           zFract="0.75225847"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9128"
                           xFract="0.26410682"
                           y3="1.80262"
                           yFract="0.24889389"
                           z3="3.70753"
                           zFract="0.51191132"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16596"
                           xFract="0.98942855"
                           y3="3.56985"
                           yFract="0.49290137"
                           z3="7.13468"
                           zFract="0.98510961"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08135"
                           xFract="0.97774616"
                           y3="5.13966"
                           yFract="0.70965039"
                           z3="1.85434"
                           zFract="0.25603505"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95245"
                           xFract="0.26958143"
                           y3="3.58518"
                           yFract="0.49501804"
                           z3="1.88333"
                           zFract="0.2600378"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63266"
                           xFract="0.22542694"
                           y3="5.53357"
                           yFract="0.76403889"
                           z3="0.12158"
                           zFract="0.01678697"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22304"
                           xFract="0.99730978"
                           y3="3.50681"
                           yFract="0.48419722"
                           z3="3.68015"
                           zFract="0.50813087"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.2310"
                           xFract="0.99840884"
                           y3="5.40924"
                           yFract="0.74687222"
                           z3="5.37453"
                           zFract="0.74207969"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69311"
                           xFract="0.23377347"
                           y3="3.75326"
                           yFract="0.51822541"
                           z3="5.38222"
                           zFract="0.74314148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67034"
                           xFract="0.23062954"
                           y3="5.40651"
                           yFract="0.74649528"
                           z3="3.46669"
                           zFract="0.47865772"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63143"
                           xFract="0.50140393"
                           y3="7.2225"
                           yFract="0.99723522"
                           z3="7.18886"
                           zFract="0.99259043"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62744"
                           xFract="0.50085302"
                           y3="1.72802"
                           yFract="0.23859362"
                           z3="1.78002"
                           zFract="0.24577343"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54494"
                           xFract="0.76560879"
                           y3="0.10806"
                           yFract="0.01492021"
                           z3="1.77828"
                           zFract="0.24553319"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.64481"
                           xFract="0.77939818"
                           y3="1.81039"
                           yFract="0.24996672"
                           z3="7.19712"
                           zFract="0.99373091"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.53539"
                           xFract="0.48814336"
                           y3="7.17248"
                           yFract="0.99032879"
                           z3="3.74423"
                           zFract="0.51697861"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72861"
                           xFract="0.5148219"
                           y3="1.8076"
                           yFract="0.2495815"
                           z3="5.49647"
                           zFract="0.75891637"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43043"
                           xFract="0.749798"
                           y3="0.01739"
                           yFract="0.0024011"
                           z3="5.38529"
                           zFract="0.74356536"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36453"
                           xFract="0.74069896"
                           y3="1.71217"
                           yFract="0.23640515"
                           z3="3.60184"
                           zFract="0.49731834"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73716"
                           xFract="0.51600243"
                           y3="3.65121"
                           yFract="0.50413502"
                           z3="7.19402"
                           zFract="0.99330289"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60851"
                           xFract="0.49823929"
                           y3="5.64849"
                           yFract="0.77990629"
                           z3="1.74318"
                           zFract="0.24068681"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34359"
                           xFract="0.7378077"
                           y3="3.40644"
                           yFract="0.47033879"
                           z3="1.8288"
                           zFract="0.25250866"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45232"
                           xFract="0.75282043"
                           y3="5.52732"
                           yFract="0.76317593"
                           z3="7.20799"
                           zFract="0.99523177"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58519"
                           xFract="0.49501942"
                           y3="3.68231"
                           yFract="0.50842911"
                           z3="3.75988"
                           zFract="0.51913946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67789"
                           xFract="0.50781882"
                           y3="5.52336"
                           yFract="0.76262916"
                           z3="5.46915"
                           zFract="0.7551442"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41162"
                           xFract="0.74720084"
                           y3="3.65302"
                           yFract="0.50438494"
                           z3="5.36332"
                           zFract="0.74053189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42869"
                           xFract="0.74955775"
                           y3="5.44261"
                           yFract="0.75147973"
                           z3="3.61269"
                           zFract="0.49881643"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s10;s5s9s13;s6s8;s7s11s15;s7;s3s4s8s11;s18;s9;s7s16;s8s20;s20s22;s13s18s19s22s23;s20s22;s11s12s16s21;s10s13s18s24;s9s14s17s25;s8s11s15s16s22s24s27;s7s15s17s21s25s28s29;s9s13s14s20s22s24s25s28s29s30;s5s10s13s14s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.851">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0164"
                           xFract="0.0022644"
                           y3="0.03253"
                           yFract="0.00449153"
                           z3="0.05366"
                           zFract="0.00740902"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04725"
                           xFract="0.00652397"
                           y3="1.9982"
                           yFract="0.27589829"
                           z3="1.8642"
                           zFract="0.25739645"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78646"
                           xFract="0.24666263"
                           y3="0.07686"
                           yFract="0.01061232"
                           z3="1.78816"
                           zFract="0.24689735"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.9853"
                           xFract="0.27411714"
                           y3="1.82088"
                           yFract="0.25141511"
                           z3="0.04259"
                           zFract="0.00588055"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16811"
                           xFract="0.98972541"
                           y3="7.20984"
                           yFract="0.99548721"
                           z3="3.59432"
                           zFract="0.49628003"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00475"
                           xFract="0.00065585"
                           y3="1.81216"
                           yFract="0.25021111"
                           z3="5.38934"
                           zFract="0.74412456"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77153"
                           xFract="0.24460119"
                           y3="7.11297"
                           yFract="0.98211204"
                           z3="5.46375"
                           zFract="0.7543986"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91739"
                           xFract="0.26474058"
                           y3="1.80684"
                           yFract="0.24947656"
                           z3="3.71312"
                           zFract="0.51268315"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16439"
                           xFract="0.98921177"
                           y3="3.5595"
                           yFract="0.49147231"
                           z3="7.13758"
                           zFract="0.98551002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07896"
                           xFract="0.97741616"
                           y3="5.13822"
                           yFract="0.70945157"
                           z3="1.84983"
                           zFract="0.25541234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95941"
                           xFract="0.27054242"
                           y3="3.58976"
                           yFract="0.49565041"
                           z3="1.89167"
                           zFract="0.26118933"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6295"
                           xFract="0.22499062"
                           y3="5.54151"
                           yFract="0.76513519"
                           z3="0.11824"
                           zFract="0.0163258"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23074"
                           xFract="0.99837294"
                           y3="3.50289"
                           yFract="0.48365597"
                           z3="3.68746"
                           zFract="0.50914018"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24214"
                           xFract="0.99994698"
                           y3="5.40565"
                           yFract="0.74637654"
                           z3="5.37503"
                           zFract="0.74214873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68709"
                           xFract="0.23294227"
                           y3="3.74822"
                           yFract="0.51752952"
                           z3="5.37278"
                           zFract="0.74183807"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65585"
                           xFract="0.22862886"
                           y3="5.4068"
                           yFract="0.74653532"
                           z3="3.46295"
                           zFract="0.47814132"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63639"
                           xFract="0.50208877"
                           y3="7.24058"
                           yFract="0.99973159"
                           z3="7.19649"
                           zFract="0.99364393"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62417"
                           xFract="0.50040152"
                           y3="1.71882"
                           yFract="0.23732334"
                           z3="1.77364"
                           zFract="0.24489253"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54321"
                           xFract="0.76536992"
                           y3="0.11339"
                           yFract="0.01565614"
                           z3="1.77578"
                           zFract="0.245188"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.64516"
                           xFract="0.7794465"
                           y3="1.8033"
                           yFract="0.24898778"
                           z3="7.19606"
                           zFract="0.99358456"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.54371"
                           xFract="0.48929213"
                           y3="7.16839"
                           yFract="0.98976407"
                           z3="3.73646"
                           zFract="0.51590578"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73894"
                           xFract="0.5162482"
                           y3="1.80349"
                           yFract="0.24901402"
                           z3="5.49411"
                           zFract="0.75859051"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43868"
                           xFract="0.7509371"
                           y3="0.02643"
                           yFract="0.00364928"
                           z3="5.37885"
                           zFract="0.74267617"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3640"
                           xFract="0.74062578"
                           y3="1.71279"
                           yFract="0.23649076"
                           z3="3.60201"
                           zFract="0.49734181"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7423"
                           xFract="0.51671213"
                           y3="3.64806"
                           yFract="0.50370009"
                           z3="7.19144"
                           zFract="0.99294666"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60617"
                           xFract="0.4979162"
                           y3="5.65397"
                           yFract="0.78066293"
                           z3="1.73061"
                           zFract="0.23895123"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34218"
                           xFract="0.73761302"
                           y3="3.39769"
                           yFract="0.46913065"
                           z3="1.8180"
                           zFract="0.25101746"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4578"
                           xFract="0.75357707"
                           y3="5.52742"
                           yFract="0.76318974"
                           z3="7.20755"
                           zFract="0.99517102"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58735"
                           xFract="0.49531765"
                           y3="3.67819"
                           yFract="0.50786024"
                           z3="3.76646"
                           zFract="0.52004798"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67955"
                           xFract="0.50804802"
                           y3="5.52828"
                           yFract="0.76330848"
                           z3="5.47274"
                           zFract="0.75563988"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40948"
                           xFract="0.74690536"
                           y3="3.65313"
                           yFract="0.50440012"
                           z3="5.37079"
                           zFract="0.7415633"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41852"
                           xFract="0.74815354"
                           y3="5.44361"
                           yFract="0.75161781"
                           z3="3.60725"
                           zFract="0.49806532"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s10;s5s9s13;s6s8;s7s11s15;s7;s3s4s8s11;s18;s9;s7s16;s8s20;s20s22;s13s18s19s22s23;s20s22;s11s12s16s21;s10s13s18s24;s9s14s17s25;s8s11s15s16s22s24s27;s7s15s17s21s25s28s29;s9s13s14s20s22s24s25s28s29s30;s5s10s13s14s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.852">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01698"
                           xFract="0.00234449"
                           y3="0.03205"
                           yFract="0.00442525"
                           z3="0.06014"
                           zFract="0.00830373"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05245"
                           xFract="0.00724195"
                           y3="1.99839"
                           yFract="0.27592453"
                           z3="1.86518"
                           zFract="0.25753177"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77637"
                           xFract="0.24526947"
                           y3="0.07483"
                           yFract="0.01033203"
                           z3="1.7864"
                           zFract="0.24665434"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.97202"
                           xFract="0.27228353"
                           y3="1.8283"
                           yFract="0.25243962"
                           z3="0.04448"
                           zFract="0.00614151"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16804"
                           xFract="0.98971574"
                           y3="7.20298"
                           yFract="0.99454002"
                           z3="3.59835"
                           zFract="0.49683646"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00334"
                           xFract="0.00046117"
                           y3="1.81528"
                           yFract="0.2506419"
                           z3="5.39061"
                           zFract="0.74429992"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76249"
                           xFract="0.24335301"
                           y3="7.11466"
                           yFract="0.98234538"
                           z3="5.47926"
                           zFract="0.75654012"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92165"
                           xFract="0.26532877"
                           y3="1.81089"
                           yFract="0.25003576"
                           z3="3.71871"
                           zFract="0.51345498"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16384"
                           xFract="0.98913583"
                           y3="3.54997"
                           yFract="0.49015647"
                           z3="7.14105"
                           zFract="0.98598914"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07688"
                           xFract="0.97712897"
                           y3="5.13773"
                           yFract="0.70938391"
                           z3="1.84472"
                           zFract="0.25470678"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.96637"
                           xFract="0.27150342"
                           y3="3.59463"
                           yFract="0.49632283"
                           z3="1.89933"
                           zFract="0.26224697"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62721"
                           xFract="0.22467444"
                           y3="5.54809"
                           yFract="0.76604372"
                           z3="0.11458"
                           zFract="0.01582045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2382"
                           xFract="0.99940297"
                           y3="3.49955"
                           yFract="0.48319481"
                           z3="3.69451"
                           zFract="0.5101136"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01022"
                           xFract="0.00141111"
                           y3="5.40262"
                           yFract="0.74595818"
                           z3="5.37588"
                           zFract="0.74226609"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68246"
                           xFract="0.23230299"
                           y3="3.74246"
                           yFract="0.51673422"
                           z3="5.36418"
                           zFract="0.74065064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64196"
                           xFract="0.22671102"
                           y3="5.40757"
                           yFract="0.74664164"
                           z3="3.4597"
                           zFract="0.47769258"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64159"
                           xFract="0.50280676"
                           y3="0.01683"
                           yFract="0.00232378"
                           z3="7.20424"
                           zFract="0.994714"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62108"
                           xFract="0.49997487"
                           y3="1.70953"
                           yFract="0.23604064"
                           z3="1.76771"
                           zFract="0.24407375"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.54092"
                           xFract="0.76505373"
                           y3="0.11796"
                           yFract="0.01628714"
                           z3="1.77332"
                           zFract="0.24484834"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.64363"
                           xFract="0.77923525"
                           y3="1.79571"
                           yFract="0.24793981"
                           z3="7.19506"
                           zFract="0.99344648"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.55233"
                           xFract="0.49048232"
                           y3="7.16464"
                           yFract="0.98924629"
                           z3="3.72757"
                           zFract="0.51467831"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74865"
                           xFract="0.5175889"
                           y3="1.79948"
                           yFract="0.24846034"
                           z3="5.49153"
                           zFract="0.75823428"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44757"
                           xFract="0.75216458"
                           y3="0.03534"
                           yFract="0.00487951"
                           z3="5.37281"
                           zFract="0.74184221"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36351"
                           xFract="0.74055813"
                           y3="1.71403"
                           yFract="0.23666197"
                           z3="3.60249"
                           zFract="0.49740809"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74676"
                           xFract="0.51732794"
                           y3="3.64513"
                           yFract="0.50329554"
                           z3="7.18912"
                           zFract="0.99262633"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60418"
                           xFract="0.49764143"
                           y3="5.65815"
                           yFract="0.78124008"
                           z3="1.71845"
                           zFract="0.23727225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34041"
                           xFract="0.73736863"
                           y3="3.39034"
                           yFract="0.46811581"
                           z3="1.80726"
                           zFract="0.24953455"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46358"
                           xFract="0.75437513"
                           y3="5.52696"
                           yFract="0.76312623"
                           z3="7.20744"
                           zFract="0.99515583"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58971"
                           xFract="0.49564351"
                           y3="3.67403"
                           yFract="0.50728586"
                           z3="3.77232"
                           zFract="0.52085709"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68058"
                           xFract="0.50819024"
                           y3="5.53216"
                           yFract="0.76384421"
                           z3="5.47647"
                           zFract="0.7561549"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40762"
                           xFract="0.74664854"
                           y3="3.65315"
                           yFract="0.50440288"
                           z3="5.37862"
                           zFract="0.74264442"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4078"
                           xFract="0.7466734"
                           y3="5.44444"
                           yFract="0.75173241"
                           z3="3.60143"
                           zFract="0.49726173"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s10;s7;s6s8s14;s7s11s14s15;;s3s4s8s11;s18;s9s17;s7s16;s8s17s20;s17s20s22;s13s18s19s22s23;s20s22;s11s12s16s21;s10s13s18s24;s9s25;s8s11s15s16s22s24s27;s7s15s21s25s28s29;s9s13s20s22s24s25s28s29s30;s5s10s13s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.853">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01764"
                           xFract="0.00243561"
                           y3="0.03177"
                           yFract="0.00438659"
                           z3="0.06627"
                           zFract="0.00915013"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05832"
                           xFract="0.00805244"
                           y3="1.99729"
                           yFract="0.27577265"
                           z3="1.86582"
                           zFract="0.25762013"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76575"
                           xFract="0.24380313"
                           y3="0.07279"
                           yFract="0.01005036"
                           z3="1.78539"
                           zFract="0.24651489"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.95724"
                           xFract="0.2702428"
                           y3="1.83632"
                           yFract="0.25354697"
                           z3="0.04543"
                           zFract="0.00627268"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.16882"
                           xFract="0.98982344"
                           y3="7.19646"
                           yFract="0.99363979"
                           z3="3.60224"
                           zFract="0.49737357"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00248"
                           xFract="0.00034242"
                           y3="1.81768"
                           yFract="0.25097328"
                           z3="5.39194"
                           zFract="0.74448355"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75334"
                           xFract="0.24208964"
                           y3="7.11734"
                           yFract="0.98271542"
                           z3="5.49459"
                           zFract="0.75865679"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92557"
                           xFract="0.26587002"
                           y3="1.81464"
                           yFract="0.25055354"
                           z3="3.72425"
                           zFract="0.5142199"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16432"
                           xFract="0.98920211"
                           y3="3.54137"
                           yFract="0.48896904"
                           z3="7.14508"
                           zFract="0.98654557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07507"
                           xFract="0.97687905"
                           y3="5.13814"
                           yFract="0.70944052"
                           z3="1.83904"
                           zFract="0.25392253"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97331"
                           xFract="0.27246164"
                           y3="3.59973"
                           yFract="0.497027"
                           z3="1.90621"
                           zFract="0.26319692"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62586"
                           xFract="0.22448804"
                           y3="5.55314"
                           yFract="0.76674099"
                           z3="0.11064"
                           zFract="0.01527644"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0027"
                           xFract="0.0003728"
                           y3="3.49685"
                           yFract="0.48282201"
                           z3="3.70113"
                           zFract="0.51102765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02009"
                           xFract="0.00277389"
                           y3="5.40017"
                           yFract="0.7456199"
                           z3="5.37707"
                           zFract="0.7424304"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67935"
                           xFract="0.23187358"
                           y3="3.7360"
                           yFract="0.51584227"
                           z3="5.35656"
                           zFract="0.73959852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62886"
                           xFract="0.22490226"
                           y3="5.40884"
                           yFract="0.74681699"
                           z3="3.45699"
                           zFract="0.4773184"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64701"
                           xFract="0.50355511"
                           y3="0.03613"
                           yFract="0.00498859"
                           z3="7.21195"
                           zFract="0.99577854"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61814"
                           xFract="0.49956893"
                           y3="1.70027"
                           yFract="0.23476208"
                           z3="1.76233"
                           zFract="0.24333092"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53812"
                           xFract="0.76466712"
                           y3="0.12172"
                           yFract="0.0168063"
                           z3="1.77095"
                           zFract="0.24452111"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.64022"
                           xFract="0.77876442"
                           y3="1.78766"
                           yFract="0.24682832"
                           z3="7.19413"
                           zFract="0.99331808"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5611"
                           xFract="0.49169323"
                           y3="7.16125"
                           yFract="0.98877822"
                           z3="3.71767"
                           zFract="0.51331138"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75759"
                           xFract="0.51882327"
                           y3="1.7956"
                           yFract="0.24792462"
                           z3="5.48877"
                           zFract="0.7578532"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45703"
                           xFract="0.75347075"
                           y3="0.04393"
                           yFract="0.00606556"
                           z3="5.36725"
                           zFract="0.74107452"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36308"
                           xFract="0.74049875"
                           y3="1.71593"
                           yFract="0.23692431"
                           z3="3.60321"
                           zFract="0.4975075"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75044"
                           xFract="0.51783605"
                           y3="3.6424"
                           yFract="0.5029186"
                           z3="7.18707"
                           zFract="0.99234328"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60253"
                           xFract="0.49741361"
                           y3="5.66097"
                           yFract="0.78162944"
                           z3="1.70677"
                           zFract="0.23565956"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33829"
                           xFract="0.73707591"
                           y3="3.38445"
                           yFract="0.46730256"
                           z3="1.79671"
                           zFract="0.24807788"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46961"
                           xFract="0.75520771"
                           y3="5.52597"
                           yFract="0.76298953"
                           z3="7.20762"
                           zFract="0.99518069"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59228"
                           xFract="0.49599836"
                           y3="3.66989"
                           yFract="0.50671423"
                           z3="3.77744"
                           zFract="0.52156403"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68095"
                           xFract="0.50824133"
                           y3="5.53505"
                           yFract="0.76424324"
                           z3="5.48035"
                           zFract="0.75669062"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40609"
                           xFract="0.74643729"
                           y3="3.6531"
                           yFract="0.50439598"
                           z3="5.38673"
                           zFract="0.74376419"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39665"
                           xFract="0.74513388"
                           y3="5.44503"
                           yFract="0.75181387"
                           z3="3.59527"
                           zFract="0.4964112"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8s11;s7s13;s6s8s13s14;s7s11s13s14s15;;s3s4s8s11;s18;s9s17;s7s16;s8s17s20;s17s20s22;s18s19s22s23;s20s22;s11s12s16s21;s10s18s24;s9s25;s8s11s15s16s22s24s27;s7s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.854">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0183"
                           xFract="0.00252674"
                           y3="0.0317"
                           yFract="0.00437693"
                           z3="0.0720"
                           zFract="0.00994129"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06482"
                           xFract="0.00894992"
                           y3="1.9949"
                           yFract="0.27544265"
                           z3="1.86618"
                           zFract="0.25766984"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7547"
                           xFract="0.24227742"
                           y3="0.07076"
                           yFract="0.00977007"
                           z3="1.78519"
                           zFract="0.24648727"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.94107"
                           xFract="0.26801016"
                           y3="1.84493"
                           yFract="0.25473578"
                           z3="0.04542"
                           zFract="0.00627129"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17041"
                           xFract="0.99004297"
                           y3="7.19036"
                           yFract="0.99279754"
                           z3="3.60595"
                           zFract="0.49788582"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00218"
                           xFract="0.000301"
                           y3="1.8193"
                           yFract="0.25119696"
                           z3="5.39333"
                           zFract="0.74467548"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74425"
                           xFract="0.24083455"
                           y3="7.12104"
                           yFract="0.98322629"
                           z3="5.50957"
                           zFract="0.76072513"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92917"
                           xFract="0.26636708"
                           y3="1.81797"
                           yFract="0.25101332"
                           z3="3.7297"
                           zFract="0.5149724"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16587"
                           xFract="0.98941612"
                           y3="3.53378"
                           yFract="0.48792106"
                           z3="7.14966"
                           zFract="0.98717795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07353"
                           xFract="0.97666642"
                           y3="5.13943"
                           yFract="0.70961864"
                           z3="1.83286"
                           zFract="0.25306923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98023"
                           xFract="0.27341711"
                           y3="3.60501"
                           yFract="0.49775603"
                           z3="1.91226"
                           zFract="0.26403226"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62551"
                           xFract="0.22443971"
                           y3="5.55655"
                           yFract="0.76721182"
                           z3="0.10647"
                           zFract="0.01470068"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00914"
                           xFract="0.00126199"
                           y3="3.49483"
                           yFract="0.4825431"
                           z3="3.70715"
                           zFract="0.51185885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02905"
                           xFract="0.00401103"
                           y3="5.39828"
                           yFract="0.74535894"
                           z3="5.37863"
                           zFract="0.7426458"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67791"
                           xFract="0.23167476"
                           y3="3.72888"
                           yFract="0.51485918"
                           z3="5.35009"
                           zFract="0.73870518"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61669"
                           xFract="0.2232219"
                           y3="5.41065"
                           yFract="0.74706691"
                           z3="3.45484"
                           zFract="0.47702155"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65263"
                           xFract="0.50433109"
                           y3="0.05578"
                           yFract="0.00770173"
                           z3="7.21945"
                           zFract="0.99681409"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61532"
                           xFract="0.49917957"
                           y3="1.69116"
                           yFract="0.23350423"
                           z3="1.75759"
                           zFract="0.24267645"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53486"
                           xFract="0.76421701"
                           y3="0.12462"
                           yFract="0.01720671"
                           z3="1.76877"
                           zFract="0.24422011"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.63496"
                           xFract="0.77803815"
                           y3="1.77922"
                           yFract="0.24566298"
                           z3="7.19327"
                           zFract="0.99319933"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56987"
                           xFract="0.49290413"
                           y3="7.15823"
                           yFract="0.98836124"
                           z3="3.70686"
                           zFract="0.51181881"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.76564"
                           xFract="0.51993476"
                           y3="1.79186"
                           yFract="0.24740822"
                           z3="5.48585"
                           zFract="0.75745003"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46699"
                           xFract="0.75484596"
                           y3="0.05204"
                           yFract="0.00718534"
                           z3="5.36224"
                           zFract="0.74038277"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36277"
                           xFract="0.74045595"
                           y3="1.71852"
                           yFract="0.23728192"
                           z3="3.60411"
                           zFract="0.49763176"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75325"
                           xFract="0.51822403"
                           y3="3.6399"
                           yFract="0.50257341"
                           z3="7.1853"
                           zFract="0.99209889"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6012"
                           xFract="0.49722997"
                           y3="5.66241"
                           yFract="0.78182827"
                           z3="1.69562"
                           zFract="0.23412004"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33588"
                           xFract="0.73674316"
                           y3="3.38004"
                           yFract="0.46669366"
                           z3="1.78645"
                           zFract="0.24666125"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47581"
                           xFract="0.75606377"
                           y3="5.52447"
                           yFract="0.76278242"
                           z3="7.20805"
                           zFract="0.99524006"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59507"
                           xFract="0.49638358"
                           y3="3.66582"
                           yFract="0.50615228"
                           z3="3.78177"
                           zFract="0.52216189"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68066"
                           xFract="0.50820128"
                           y3="5.53702"
                           yFract="0.76451524"
                           z3="5.48442"
                           zFract="0.75725258"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40498"
                           xFract="0.74628403"
                           y3="3.65306"
                           yFract="0.50439046"
                           z3="5.39503"
                           zFract="0.7449102"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38517"
                           xFract="0.7435488"
                           y3="5.44533"
                           yFract="0.75185529"
                           z3="3.58882"
                           zFract="0.49552062"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8s11;s7s13;s6s8s13s14;s7s11s13s14s15;;s3s4s8s11;s18;s9s17;s7s16;s8s17s20;s17s20s22;s18s19s22s23;s20s22;s11s12s16s21;s10s18s24;s9s25;s8s11s15s16s22s24s27;s7s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.855">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0189"
                           xFract="0.00260959"
                           y3="0.03186"
                           yFract="0.00439902"
                           z3="0.07732"
                           zFract="0.01067584"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07188"
                           xFract="0.00992472"
                           y3="1.99128"
                           yFract="0.27494282"
                           z3="1.86631"
                           zFract="0.25768779"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7433"
                           xFract="0.24070338"
                           y3="0.06875"
                           yFract="0.00949255"
                           z3="1.78585"
                           zFract="0.2465784"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.92365"
                           xFract="0.26560492"
                           y3="1.85407"
                           yFract="0.25599777"
                           z3="0.04445"
                           zFract="0.00613736"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17277"
                           xFract="0.99036883"
                           y3="7.18474"
                           yFract="0.99202157"
                           z3="3.60941"
                           zFract="0.49836355"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00245"
                           xFract="0.00033828"
                           y3="1.8201"
                           yFract="0.25130742"
                           z3="5.39479"
                           zFract="0.74487706"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73537"
                           xFract="0.23960846"
                           y3="7.12584"
                           yFract="0.98388904"
                           z3="5.52402"
                           zFract="0.76272029"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93244"
                           xFract="0.26681858"
                           y3="1.82078"
                           yFract="0.25140131"
                           z3="3.73501"
                           zFract="0.51570557"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.16845"
                           xFract="0.98977235"
                           y3="3.52725"
                           yFract="0.48701944"
                           z3="7.15475"
                           zFract="0.98788074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07224"
                           xFract="0.97648831"
                           y3="5.14156"
                           yFract="0.70991273"
                           z3="1.82624"
                           zFract="0.25215519"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98709"
                           xFract="0.2743643"
                           y3="3.61044"
                           yFract="0.49850577"
                           z3="1.91742"
                           zFract="0.26474472"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6262"
                           xFract="0.22453498"
                           y3="5.5582"
                           yFract="0.76743964"
                           z3="0.10213"
                           zFract="0.01410144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01482"
                           xFract="0.00204625"
                           y3="3.4935"
                           yFract="0.48235946"
                           z3="3.71242"
                           zFract="0.5125865"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03696"
                           xFract="0.00510319"
                           y3="5.39696"
                           yFract="0.74517668"
                           z3="5.38056"
                           zFract="0.74291228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.67822"
                           xFract="0.23171756"
                           y3="3.72115"
                           yFract="0.51379188"
                           z3="5.34487"
                           zFract="0.73798444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60562"
                           xFract="0.22169343"
                           y3="5.4130"
                           yFract="0.74739138"
                           z3="3.45328"
                           zFract="0.47680615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6584"
                           xFract="0.50512777"
                           y3="0.0756"
                           yFract="0.01043835"
                           z3="7.22659"
                           zFract="0.99779994"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61258"
                           xFract="0.49880125"
                           y3="1.68235"
                           yFract="0.2322878"
                           z3="1.75358"
                           zFract="0.24212277"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.53119"
                           xFract="0.76371028"
                           y3="0.12662"
                           yFract="0.01748286"
                           z3="1.76685"
                           zFract="0.24395501"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.62791"
                           xFract="0.77706474"
                           y3="1.77046"
                           yFract="0.24445345"
                           z3="7.19249"
                           zFract="0.99309163"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57852"
                           xFract="0.49409847"
                           y3="7.15561"
                           yFract="0.98799949"
                           z3="3.69524"
                           zFract="0.51021439"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77268"
                           xFract="0.5209068"
                           y3="1.78828"
                           yFract="0.24691392"
                           z3="5.4828"
                           zFract="0.7570289"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47736"
                           xFract="0.75627778"
                           y3="0.05948"
                           yFract="0.00821261"
                           z3="5.35784"
                           zFract="0.73977525"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36263"
                           xFract="0.74043662"
                           y3="1.72186"
                           yFract="0.23774309"
                           z3="3.6051"
                           zFract="0.49776846"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75512"
                           xFract="0.51848223"
                           y3="3.63761"
                           yFract="0.50225722"
                           z3="7.18381"
                           zFract="0.99189316"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60017"
                           xFract="0.49708776"
                           y3="5.66245"
                           yFract="0.78183379"
                           z3="1.68502"
                           zFract="0.23265646"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33321"
                           xFract="0.7363745"
                           y3="3.37713"
                           yFract="0.46629186"
                           z3="1.77656"
                           zFract="0.2452957"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48213"
                           xFract="0.75693639"
                           y3="5.52252"
                           yFract="0.76251318"
                           z3="7.20868"
                           zFract="0.99532704"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59808"
                           xFract="0.49679918"
                           y3="3.66187"
                           yFract="0.50560689"
                           z3="3.7853"
                           zFract="0.52264929"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6797"
                           xFract="0.50806873"
                           y3="5.53818"
                           yFract="0.76467541"
                           z3="5.48867"
                           zFract="0.75783939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40434"
                           xFract="0.74619566"
                           y3="3.65306"
                           yFract="0.50439046"
                           z3="5.40343"
                           zFract="0.74607002"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37349"
                           xFract="0.7419361"
                           y3="5.4453"
                           yFract="0.75185115"
                           z3="3.58211"
                           zFract="0.49459415"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8s11;s7s13;s6s8s13s14;s11s13s14s15;;s3s4s8s11;s18;s9s17;s7s16;s8s17s20;s17s20s22;s18s19s22s23;s20s22;s11s12s16s21;s10s18s24;s9s25;s8s11s15s16s22s24s27;s7s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.856">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01937"
                           xFract="0.00267448"
                           y3="0.03225"
                           yFract="0.00445287"
                           z3="0.08217"
                           zFract="0.01134549"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.07942"
                           xFract="0.01096579"
                           y3="1.98649"
                           yFract="0.27428145"
                           z3="1.86628"
                           zFract="0.25768365"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73167"
                           xFract="0.23909759"
                           y3="0.06676"
                           yFract="0.00921778"
                           z3="1.78738"
                           zFract="0.24678966"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.90511"
                           xFract="0.26304504"
                           y3="1.86372"
                           yFract="0.25733018"
                           z3="0.04253"
                           zFract="0.00587226"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17585"
                           xFract="0.99079409"
                           y3="7.17967"
                           yFract="0.99132153"
                           z3="3.61257"
                           zFract="0.49879987"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00327"
                           xFract="0.0004515"
                           y3="1.82009"
                           yFract="0.25130604"
                           z3="5.39631"
                           zFract="0.74508693"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72688"
                           xFract="0.23843621"
                           y3="7.13176"
                           yFract="0.98470644"
                           z3="5.53781"
                           zFract="0.76462432"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93538"
                           xFract="0.26722452"
                           y3="1.82298"
                           yFract="0.25170507"
                           z3="3.74011"
                           zFract="0.51640975"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17203"
                           xFract="0.99026665"
                           y3="3.52181"
                           yFract="0.48626832"
                           z3="7.16031"
                           zFract="0.98864843"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07118"
                           xFract="0.97634195"
                           y3="5.14449"
                           yFract="0.71031729"
                           z3="1.81927"
                           zFract="0.25119282"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.99389"
                           xFract="0.2753032"
                           y3="3.61596"
                           yFract="0.49926793"
                           z3="1.92165"
                           zFract="0.26532877"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.62798"
                           xFract="0.22478075"
                           y3="5.55804"
                           yFract="0.76741755"
                           z3="0.09765"
                           zFract="0.01348287"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01961"
                           xFract="0.00270762"
                           y3="3.49288"
                           yFract="0.48227386"
                           z3="3.71679"
                           zFract="0.51318988"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04371"
                           xFract="0.00603519"
                           y3="5.39618"
                           yFract="0.74506898"
                           z3="5.38287"
                           zFract="0.74323123"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68035"
                           xFract="0.23201166"
                           y3="3.71288"
                           yFract="0.51265001"
                           z3="5.34102"
                           zFract="0.73745285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59578"
                           xFract="0.22033479"
                           y3="5.41589"
                           yFract="0.74779041"
                           z3="3.45234"
                           zFract="0.47667636"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66426"
                           xFract="0.50593688"
                           y3="0.09536"
                           yFract="0.01316668"
                           z3="7.23323"
                           zFract="0.99871675"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60984"
                           xFract="0.49842293"
                           y3="1.67399"
                           yFract="0.23113351"
                           z3="1.75041"
                           zFract="0.24168508"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52718"
                           xFract="0.7631566"
                           y3="0.12768"
                           yFract="0.01762921"
                           z3="1.76528"
                           zFract="0.24373823"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.61917"
                           xFract="0.77585797"
                           y3="1.7615"
                           yFract="0.24321632"
                           z3="7.19179"
                           zFract="0.99299498"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58692"
                           xFract="0.49525828"
                           y3="7.15338"
                           yFract="0.98769158"
                           z3="3.68292"
                           zFract="0.50851333"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77862"
                           xFract="0.52172696"
                           y3="1.78488"
                           yFract="0.24644447"
                           z3="5.47962"
                           zFract="0.75658983"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48806"
                           xFract="0.75775517"
                           y3="0.0661"
                           yFract="0.00912665"
                           z3="5.3541"
                           zFract="0.73925886"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36269"
                           xFract="0.74044491"
                           y3="1.72594"
                           yFract="0.23830642"
                           z3="3.60611"
                           zFract="0.49790791"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75595"
                           xFract="0.51859683"
                           y3="3.63553"
                           yFract="0.50197003"
                           z3="7.1826"
                           zFract="0.99172609"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59944"
                           xFract="0.49698696"
                           y3="5.66108"
                           yFract="0.78164463"
                           z3="1.67499"
                           zFract="0.23127158"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33034"
                           xFract="0.73597823"
                           y3="3.37571"
                           yFract="0.4660958"
                           z3="1.76715"
                           zFract="0.24399643"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4885"
                           xFract="0.75781592"
                           y3="5.52014"
                           yFract="0.76218456"
                           z3="7.20946"
                           zFract="0.99543474"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60133"
                           xFract="0.49724792"
                           y3="3.65808"
                           yFract="0.50508359"
                           z3="3.78802"
                           zFract="0.52302485"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67808"
                           xFract="0.50784506"
                           y3="5.53863"
                           yFract="0.76473754"
                           z3="5.49312"
                           zFract="0.75845382"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40425"
                           xFract="0.74618324"
                           y3="3.65314"
                           yFract="0.5044015"
                           z3="5.41186"
                           zFract="0.74723398"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36175"
                           xFract="0.74031512"
                           y3="5.44488"
                           yFract="0.75179316"
                           z3="3.5752"
                           zFract="0.49364006"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8s11;s7s13;s6s8s13s14;s11s13s14s15;;s3s4s8s11;s18;s9s17;s7s16;s8s17s20;s17s20s22;s18s19s22s23;s20s22;s11s12s16s21;s10s18s24;s9s25;s8s11s15s16s22s24s27;s7s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.857">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01967"
                           xFract="0.0027159"
                           y3="0.03287"
                           yFract="0.00453847"
                           z3="0.08654"
                           zFract="0.01194887"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08734"
                           xFract="0.01205933"
                           y3="1.9806"
                           yFract="0.2734682"
                           z3="1.86615"
                           zFract="0.2576657"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71994"
                           xFract="0.23747798"
                           y3="0.06478"
                           yFract="0.0089444"
                           z3="1.78977"
                           zFract="0.24711965"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.88565"
                           xFract="0.26035813"
                           y3="1.8738"
                           yFract="0.25872196"
                           z3="0.0397"
                           zFract="0.00548151"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.17957"
                           xFract="0.99130773"
                           y3="7.17522"
                           yFract="0.99070711"
                           z3="3.61538"
                           zFract="0.49918785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00463"
                           xFract="0.00063928"
                           y3="1.81925"
                           yFract="0.25119005"
                           z3="5.39792"
                           zFract="0.74530923"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7189"
                           xFract="0.23733439"
                           y3="7.13883"
                           yFract="0.98568262"
                           z3="5.5508"
                           zFract="0.7664179"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93801"
                           xFract="0.26758765"
                           y3="1.82447"
                           yFract="0.2519108"
                           z3="3.74497"
                           zFract="0.51708079"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.17657"
                           xFract="0.99089351"
                           y3="3.51748"
                           yFract="0.48567047"
                           z3="7.16631"
                           zFract="0.98947687"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07035"
                           xFract="0.97622735"
                           y3="5.14818"
                           yFract="0.71082678"
                           z3="1.81202"
                           zFract="0.25019178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.00059"
                           xFract="0.27622829"
                           y3="3.62152"
                           yFract="0.50003562"
                           z3="1.92492"
                           zFract="0.26578027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63087"
                           xFract="0.22517979"
                           y3="5.5560"
                           yFract="0.76713588"
                           z3="0.09309"
                           zFract="0.01285325"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02341"
                           xFract="0.0032323"
                           y3="3.4930"
                           yFract="0.48229043"
                           z3="3.72013"
                           zFract="0.51365104"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0492"
                           xFract="0.00679321"
                           y3="5.3959"
                           yFract="0.74503032"
                           z3="5.38555"
                           zFract="0.74360126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.68436"
                           xFract="0.23256533"
                           y3="3.70414"
                           yFract="0.51144325"
                           z3="5.33862"
                           zFract="0.73712148"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58728"
                           xFract="0.21916117"
                           y3="5.41928"
                           yFract="0.74825848"
                           z3="3.45204"
                           zFract="0.47663494"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67014"
                           xFract="0.50674875"
                           y3="0.11484"
                           yFract="0.01585635"
                           z3="7.23921"
                           zFract="0.99954242"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60706"
                           xFract="0.49803908"
                           y3="1.66624"
                           yFract="0.23006344"
                           z3="1.74816"
                           zFract="0.24137442"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.52289"
                           xFract="0.76256427"
                           y3="0.12776"
                           yFract="0.01764026"
                           z3="1.76414"
                           zFract="0.24358083"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.60887"
                           xFract="0.77443582"
                           y3="1.75247"
                           yFract="0.24196951"
                           z3="7.19118"
                           zFract="0.99291076"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59498"
                           xFract="0.49637115"
                           y3="7.15157"
                           yFract="0.98744167"
                           z3="3.67002"
                           zFract="0.50673218"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78336"
                           xFract="0.52238142"
                           y3="1.78166"
                           yFract="0.24599988"
                           z3="5.47633"
                           zFract="0.75613557"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49899"
                           xFract="0.75926431"
                           y3="0.07176"
                           yFract="0.00990815"
                           z3="5.35105"
                           zFract="0.73883773"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36301"
                           xFract="0.74048909"
                           y3="1.7308"
                           yFract="0.23897746"
                           z3="3.60706"
                           zFract="0.49803908"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75567"
                           xFract="0.51855817"
                           y3="3.63366"
                           yFract="0.50171183"
                           z3="7.18168"
                           zFract="0.99159906"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59898"
                           xFract="0.49692345"
                           y3="5.65832"
                           yFract="0.78126355"
                           z3="1.66553"
                           zFract="0.22996541"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32733"
                           xFract="0.73556263"
                           y3="3.37575"
                           yFract="0.46610132"
                           z3="1.75827"
                           zFract="0.24277034"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49485"
                           xFract="0.75869269"
                           y3="5.51737"
                           yFract="0.7618021"
                           z3="7.21034"
                           zFract="0.99555625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60481"
                           xFract="0.49772842"
                           y3="3.65449"
                           yFract="0.5045879"
                           z3="3.7899"
                           zFract="0.52328442"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67579"
                           xFract="0.50752887"
                           y3="5.53845"
                           yFract="0.76471269"
                           z3="5.49776"
                           zFract="0.75909448"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40474"
                           xFract="0.74625089"
                           y3="3.65333"
                           yFract="0.50442774"
                           z3="5.42025"
                           zFract="0.74839241"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35005"
                           xFract="0.73869966"
                           y3="5.44405"
                           yFract="0.75167856"
                           z3="3.56812"
                           zFract="0.4926625"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8s11;s7s13;s6s8s13s14;s11s13s14s15;;s3s4s8s11;s18;s9s17;s7s16;s8s17s20;s17s20s22;s18s19s22s23;s20s22;s11s12s21;s10s18s24;s9s25;s8s11s15s22s24s27;s7s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.858">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01973"
                           xFract="0.00272419"
                           y3="0.0337"
                           yFract="0.00465307"
                           z3="0.0904"
                           zFract="0.01248184"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09553"
                           xFract="0.01319015"
                           y3="1.97369"
                           yFract="0.27251411"
                           z3="1.86597"
                           zFract="0.25764084"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70822"
                           xFract="0.23585976"
                           y3="0.06279"
                           yFract="0.00866963"
                           z3="1.79301"
                           zFract="0.24756701"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.86545"
                           xFract="0.25756905"
                           y3="1.88425"
                           yFract="0.26016483"
                           z3="0.03602"
                           zFract="0.0049734"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.18385"
                           xFract="0.99189868"
                           y3="7.17145"
                           yFract="0.99018657"
                           z3="3.61781"
                           zFract="0.49952337"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00648"
                           xFract="0.00089472"
                           y3="1.81763"
                           yFract="0.25096638"
                           z3="5.39961"
                           zFract="0.74554258"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.71157"
                           xFract="0.23632231"
                           y3="7.14705"
                           yFract="0.98681758"
                           z3="5.56287"
                           zFract="0.76808444"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94033"
                           xFract="0.26790798"
                           y3="1.82519"
                           yFract="0.25201021"
                           z3="3.74952"
                           zFract="0.51770902"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18198"
                           xFract="0.99164048"
                           y3="3.51424"
                           yFract="0.48522311"
                           z3="7.17272"
                           zFract="0.99036192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.06977"
                           xFract="0.97614727"
                           y3="5.15261"
                           yFract="0.71143844"
                           z3="1.80459"
                           zFract="0.2491659"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.00716"
                           xFract="0.27713543"
                           y3="3.62708"
                           yFract="0.50080331"
                           z3="1.92721"
                           zFract="0.26609646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.63488"
                           xFract="0.22573346"
                           y3="5.55208"
                           yFract="0.76659463"
                           z3="0.08851"
                           zFract="0.01222088"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02614"
                           xFract="0.00360924"
                           y3="3.49386"
                           yFract="0.48240917"
                           z3="3.72237"
                           zFract="0.51396033"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05341"
                           xFract="0.0073745"
                           y3="5.39607"
                           yFract="0.7450538"
                           z3="5.38861"
                           zFract="0.74402377"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69024"
                           xFract="0.2333772"
                           y3="3.69502"
                           yFract="0.51018402"
                           z3="5.33773"
                           zFract="0.73699859"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58024"
                           xFract="0.21818913"
                           y3="5.42314"
                           yFract="0.74879144"
                           z3="3.45239"
                           zFract="0.47668327"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67594"
                           xFract="0.50754958"
                           y3="0.13379"
                           yFract="0.01847284"
                           z3="0.00187"
                           zFract="0.0002582"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60415"
                           xFract="0.49763729"
                           y3="1.65926"
                           yFract="0.22909969"
                           z3="1.74693"
                           zFract="0.24120459"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.5184"
                           xFract="0.76194432"
                           y3="0.12684"
                           yFract="0.01751323"
                           z3="1.76351"
                           zFract="0.24349384"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.59718"
                           xFract="0.77282174"
                           y3="1.7435"
                           yFract="0.24073099"
                           z3="7.19065"
                           zFract="0.99283758"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60261"
                           xFract="0.49742465"
                           y3="7.15019"
                           yFract="0.98725113"
                           z3="3.65667"
                           zFract="0.5048889"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78682"
                           xFract="0.52285916"
                           y3="1.77866"
                           yFract="0.24558565"
                           z3="5.47291"
                           zFract="0.75566336"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51004"
                           xFract="0.76079002"
                           y3="0.07632"
                           yFract="0.01053776"
                           z3="5.34872"
                           zFract="0.73851602"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36364"
                           xFract="0.74057608"
                           y3="1.73643"
                           yFract="0.23975481"
                           z3="3.60789"
                           zFract="0.49815368"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75423"
                           xFract="0.51835935"
                           y3="3.63199"
                           yFract="0.50148125"
                           z3="7.18103"
                           zFract="0.99150931"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59876"
                           xFract="0.49689307"
                           y3="5.65421"
                           yFract="0.78069607"
                           z3="1.65663"
                           zFract="0.22873656"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32423"
                           xFract="0.7351346"
                           y3="3.37723"
                           yFract="0.46630567"
                           z3="1.75001"
                           zFract="0.24162985"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50111"
                           xFract="0.75955703"
                           y3="5.51426"
                           yFract="0.76137269"
                           z3="7.21127"
                           zFract="0.99568465"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60854"
                           xFract="0.49824343"
                           y3="3.65113"
                           yFract="0.50412398"
                           z3="3.79096"
                           zFract="0.52343078"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67285"
                           xFract="0.50712293"
                           y3="5.53777"
                           yFract="0.7646188"
                           z3="5.50256"
                           zFract="0.75975723"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40586"
                           xFract="0.74640553"
                           y3="3.65366"
                           yFract="0.5044733"
                           z3="5.42853"
                           zFract="0.74953566"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33852"
                           xFract="0.73710767"
                           y3="5.44276"
                           yFract="0.75150044"
                           z3="3.56092"
                           zFract="0.49166837"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8s11;s7s13;s6s8s13s14;s11s13s14s15;s3s4;s3s4s8s11s17;s17s18;s9;s7s16;s8s20;s20s22;s18s19s22s23;s20s22;s11s12s21;s10s18s24;s9s25;s8s11s15s22s24s27;s7s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.859">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01953"
                           xFract="0.00269657"
                           y3="0.03471"
                           yFract="0.00479253"
                           z3="0.09375"
                           zFract="0.01294438"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10384"
                           xFract="0.01433754"
                           y3="1.96588"
                           yFract="0.27143576"
                           z3="1.86582"
                           zFract="0.25762013"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69668"
                           xFract="0.2342664"
                           y3="0.06076"
                           yFract="0.00838934"
                           z3="1.79705"
                           zFract="0.24812482"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84473"
                           xFract="0.25470817"
                           y3="1.89498"
                           yFract="0.26164635"
                           z3="0.03154"
                           zFract="0.00435484"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.1886"
                           xFract="0.99255453"
                           y3="7.16841"
                           yFract="0.98976683"
                           z3="3.61981"
                           zFract="0.49979952"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0088"
                           xFract="0.00121505"
                           y3="1.81528"
                           yFract="0.2506419"
                           z3="5.40139"
                           zFract="0.74578835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.70501"
                           xFract="0.23541655"
                           y3="7.1564"
                           yFract="0.98810857"
                           z3="5.57393"
                           zFract="0.76961153"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94233"
                           xFract="0.26818413"
                           y3="1.82508"
                           yFract="0.25199502"
                           z3="3.7537"
                           zFract="0.51828617"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18815"
                           xFract="0.9924924"
                           y3="3.51208"
                           yFract="0.48492487"
                           z3="7.17947"
                           zFract="0.99129392"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.06945"
                           xFract="0.97610308"
                           y3="5.15776"
                           yFract="0.71214952"
                           z3="1.79708"
                           zFract="0.24812897"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.01357"
                           xFract="0.27802048"
                           y3="3.6326"
                           yFract="0.50156548"
                           z3="1.92851"
                           zFract="0.26627596"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64002"
                           xFract="0.22644316"
                           y3="5.54629"
                           yFract="0.76579518"
                           z3="0.08393"
                           zFract="0.0115885"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02773"
                           xFract="0.00382878"
                           y3="3.49545"
                           yFract="0.48262871"
                           z3="3.72342"
                           zFract="0.5141053"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05629"
                           xFract="0.00777215"
                           y3="5.39664"
                           yFract="0.7451325"
                           z3="5.39203"
                           zFract="0.74449598"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.69796"
                           xFract="0.23444313"
                           y3="3.68562"
                           yFract="0.50888613"
                           z3="5.33839"
                           zFract="0.73708972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57476"
                           xFract="0.21743249"
                           y3="5.42742"
                           yFract="0.7493824"
                           z3="3.45344"
                           zFract="0.47682824"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68155"
                           xFract="0.50832417"
                           y3="0.15197"
                           yFract="0.02098302"
                           z3="0.00614"
                           zFract="0.00084777"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60105"
                           xFract="0.49720926"
                           y3="1.65321"
                           yFract="0.22826435"
                           z3="1.74681"
                           zFract="0.24118802"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.51377"
                           xFract="0.76130504"
                           y3="0.12491"
                           yFract="0.01724675"
                           z3="1.76345"
                           zFract="0.24348556"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.58427"
                           xFract="0.77103921"
                           y3="1.73476"
                           yFract="0.23952423"
                           z3="7.19022"
                           zFract="0.99277821"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60973"
                           xFract="0.49840774"
                           y3="7.14924"
                           yFract="0.98711996"
                           z3="3.64298"
                           zFract="0.50299868"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78895"
                           xFract="0.52315325"
                           y3="1.77586"
                           yFract="0.24519905"
                           z3="5.46938"
                           zFract="0.75517596"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52111"
                           xFract="0.7623185"
                           y3="0.07968"
                           yFract="0.01100169"
                           z3="5.34711"
                           zFract="0.73829372"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3646"
                           xFract="0.74070863"
                           y3="1.74281"
                           yFract="0.24063572"
                           z3="3.60854"
                           zFract="0.49824343"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75156"
                           xFract="0.51799069"
                           y3="3.63049"
                           yFract="0.50127414"
                           z3="7.18064"
                           zFract="0.99145546"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59877"
                           xFract="0.49689445"
                           y3="5.6488"
                           yFract="0.77994909"
                           z3="1.64829"
                           zFract="0.22758502"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32113"
                           xFract="0.73470657"
                           y3="3.38009"
                           yFract="0.46670056"
                           z3="1.74241"
                           zFract="0.24058049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50718"
                           xFract="0.76039513"
                           y3="5.51084"
                           yFract="0.76090048"
                           z3="7.21219"
                           zFract="0.99581168"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61251"
                           xFract="0.49879158"
                           y3="3.64803"
                           yFract="0.50369595"
                           z3="3.79118"
                           zFract="0.52346116"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66928"
                           xFract="0.50663001"
                           y3="5.53667"
                           yFract="0.76446692"
                           z3="5.5075"
                           zFract="0.76043932"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40763"
                           xFract="0.74664992"
                           y3="3.65412"
                           yFract="0.50453682"
                           z3="5.43664"
                           zFract="0.75065543"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32731"
                           xFract="0.73555987"
                           y3="5.4410"
                           yFract="0.75125743"
                           z3="3.55364"
                           zFract="0.4906632"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
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                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
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                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8s11;s7s13;s6s8s13s14;s11s13s14s15;s3s4;s3s4s8s11s17;s17s18;s9;s16;s8s20;s20s22;s18s19s22s23;s20s22;s11s12s21;s10s18s24;s9s25;s8s11s15s22s24s27;s7s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.860">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01902"
                           xFract="0.00262616"
                           y3="0.03587"
                           yFract="0.00495269"
                           z3="0.09657"
                           zFract="0.01333375"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11216"
                           xFract="0.01548631"
                           y3="1.95727"
                           yFract="0.27024695"
                           z3="1.86575"
                           zFract="0.25761047"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68545"
                           xFract="0.23271583"
                           y3="0.05866"
                           yFract="0.00809939"
                           z3="1.80183"
                           zFract="0.24878482"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82371"
                           xFract="0.25180586"
                           y3="1.90589"
                           yFract="0.26315274"
                           z3="0.02634"
                           zFract="0.00363685"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19373"
                           xFract="0.99326285"
                           y3="7.16615"
                           yFract="0.98945478"
                           z3="3.62136"
                           zFract="0.50001353"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01153"
                           xFract="0.00159199"
                           y3="1.81227"
                           yFract="0.2502263"
                           z3="5.40326"
                           zFract="0.74604654"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69932"
                           xFract="0.23463091"
                           y3="7.16686"
                           yFract="0.98955281"
                           z3="5.58392"
                           zFract="0.77099089"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94402"
                           xFract="0.26841747"
                           y3="1.82411"
                           yFract="0.25186109"
                           z3="3.75746"
                           zFract="0.51880532"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19497"
                           xFract="0.99343406"
                           y3="3.51098"
                           yFract="0.48477299"
                           z3="7.18653"
                           zFract="0.99226872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.06942"
                           xFract="0.97609894"
                           y3="5.1636"
                           yFract="0.71295587"
                           z3="1.78959"
                           zFract="0.2470948"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.01976"
                           xFract="0.27887515"
                           y3="3.63802"
                           yFract="0.50231383"
                           z3="1.92884"
                           zFract="0.26632152"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.64626"
                           xFract="0.22730474"
                           y3="5.53868"
                           yFract="0.76474445"
                           z3="0.07938"
                           zFract="0.01096027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02819"
                           xFract="0.00389229"
                           y3="3.49777"
                           yFract="0.48294904"
                           z3="3.72328"
                           zFract="0.51408597"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05787"
                           xFract="0.00799031"
                           y3="5.39753"
                           yFract="0.74525538"
                           z3="5.3958"
                           zFract="0.74501652"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70745"
                           xFract="0.23575345"
                           y3="3.67604"
                           yFract="0.50756339"
                           z3="5.3406"
                           zFract="0.73739486"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57093"
                           xFract="0.21690367"
                           y3="5.43203"
                           yFract="0.75001892"
                           z3="3.45518"
                           zFract="0.47706849"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68684"
                           xFract="0.50905458"
                           y3="0.16912"
                           yFract="0.02335098"
                           z3="0.00938"
                           zFract="0.00129513"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5977"
                           xFract="0.49674671"
                           y3="1.64825"
                           yFract="0.2275795"
                           z3="1.74788"
                           zFract="0.24133576"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50907"
                           xFract="0.76065609"
                           y3="0.12197"
                           yFract="0.01684081"
                           z3="1.76403"
                           zFract="0.24356564"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.57036"
                           xFract="0.76911861"
                           y3="1.72642"
                           yFract="0.2383727"
                           z3="7.18991"
                           zFract="0.99273541"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61627"
                           xFract="0.49931074"
                           y3="7.14873"
                           yFract="0.98704954"
                           z3="3.62907"
                           zFract="0.50107808"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7897"
                           xFract="0.52325681"
                           y3="1.7733"
                           yFract="0.24484558"
                           z3="5.4657"
                           zFract="0.75466785"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.53206"
                           xFract="0.7638304"
                           y3="0.08175"
                           yFract="0.0112875"
                           z3="5.34619"
                           zFract="0.73816669"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36595"
                           xFract="0.74089502"
                           y3="1.74993"
                           yFract="0.24161881"
                           z3="3.60896"
                           zFract="0.49830142"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74763"
                           xFract="0.51744806"
                           y3="3.62916"
                           yFract="0.5010905"
                           z3="7.18049"
                           zFract="0.99143475"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59898"
                           xFract="0.49692345"
                           y3="5.64216"
                           yFract="0.77903228"
                           z3="1.64048"
                           zFract="0.22650667"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31808"
                           xFract="0.73428545"
                           y3="3.38429"
                           yFract="0.46728047"
                           z3="1.73553"
                           zFract="0.23963055"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51301"
                           xFract="0.7612001"
                           y3="5.50713"
                           yFract="0.76038823"
                           z3="7.21306"
                           zFract="0.9959318"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61672"
                           xFract="0.49937287"
                           y3="3.64519"
                           yFract="0.50330382"
                           z3="3.79057"
                           zFract="0.52337693"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66508"
                           xFract="0.5060501"
                           y3="5.53526"
                           yFract="0.76427223"
                           z3="5.51255"
                           zFract="0.76113659"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41009"
                           xFract="0.74698959"
                           y3="3.65474"
                           yFract="0.50462242"
                           z3="5.44453"
                           zFract="0.75174483"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31652"
                           xFract="0.73407006"
                           y3="5.43874"
                           yFract="0.75094539"
                           z3="3.54635"
                           zFract="0.48965664"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8s11;s7s13;s6s8s13s14;s11s13s14s15;s3s4;s3s4s8s11s17;s17s18;s9;s16;s8s20;s20s22;s18s19s22s23;s20s22;s11s12s21;s10s18s24;s9s25;s8s11s15s22s24s27;s7s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.861">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01819"
                           xFract="0.00251156"
                           y3="0.03712"
                           yFract="0.00512529"
                           z3="0.09885"
                           zFract="0.01364856"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12032"
                           xFract="0.01661299"
                           y3="1.94799"
                           yFract="0.26896563"
                           z3="1.86582"
                           zFract="0.25762013"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.67469"
                           xFract="0.23123016"
                           y3="0.05644"
                           yFract="0.00779286"
                           z3="1.80728"
                           zFract="0.24953732"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80266"
                           xFract="0.24889942"
                           y3="1.91683"
                           yFract="0.26466326"
                           z3="0.02051"
                           zFract="0.00283189"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.19914"
                           xFract="0.99400982"
                           y3="7.16472"
                           yFract="0.98925734"
                           z3="3.62245"
                           zFract="0.50016403"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0146"
                           xFract="0.00201587"
                           y3="1.80869"
                           yFract="0.249732"
                           z3="5.4052"
                           zFract="0.74631441"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69461"
                           xFract="0.23398058"
                           y3="7.17833"
                           yFract="0.99113652"
                           z3="5.59278"
                           zFract="0.77221422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94538"
                           xFract="0.26860525"
                           y3="1.82226"
                           yFract="0.25160566"
                           z3="3.76074"
                           zFract="0.5192582"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20231"
                           xFract="0.99444752"
                           y3="3.51092"
                           yFract="0.4847647"
                           z3="7.19385"
                           zFract="0.99327941"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.06971"
                           xFract="0.97613898"
                           y3="5.17012"
                           yFract="0.71385611"
                           z3="1.78222"
                           zFract="0.2460772"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.02567"
                           xFract="0.27969117"
                           y3="3.6433"
                           yFract="0.50304286"
                           z3="1.9282"
                           zFract="0.26623315"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.65356"
                           xFract="0.22831267"
                           y3="5.52934"
                           yFract="0.76345484"
                           z3="0.0749"
                           zFract="0.0103417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02752"
                           xFract="0.00379978"
                           y3="3.50081"
                           yFract="0.48336878"
                           z3="3.72195"
                           zFract="0.51390234"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05818"
                           xFract="0.00803311"
                           y3="5.39869"
                           yFract="0.74541555"
                           z3="5.39989"
                           zFract="0.74558124"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7186"
                           xFract="0.23729297"
                           y3="3.6664"
                           yFract="0.50623236"
                           z3="5.34431"
                           zFract="0.73790712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56882"
                           xFract="0.21661233"
                           y3="5.43689"
                           yFract="0.75068995"
                           z3="3.45765"
                           zFract="0.47740953"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69169"
                           xFract="0.50972423"
                           y3="0.18497"
                           yFract="0.02553944"
                           z3="0.0115"
                           zFract="0.00158784"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59403"
                           xFract="0.49623998"
                           y3="1.64452"
                           yFract="0.22706449"
                           z3="1.75021"
                           zFract="0.24165747"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.50436"
                           xFract="0.76000577"
                           y3="0.11803"
                           yFract="0.0162968"
                           z3="1.76529"
                           zFract="0.24373961"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.55569"
                           xFract="0.76709307"
                           y3="1.71867"
                           yFract="0.23730263"
                           z3="7.18973"
                           zFract="0.99271055"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62217"
                           xFract="0.50012537"
                           y3="7.14867"
                           yFract="0.98704126"
                           z3="3.61509"
                           zFract="0.49914781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78907"
                           xFract="0.52316982"
                           y3="1.77097"
                           yFract="0.24452387"
                           z3="5.46186"
                           zFract="0.75413765"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.54277"
                           xFract="0.76530917"
                           y3="0.08246"
                           yFract="0.01138553"
                           z3="5.34596"
                           zFract="0.73813494"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36773"
                           xFract="0.7411408"
                           y3="1.75774"
                           yFract="0.24269716"
                           z3="3.60913"
                           zFract="0.49832489"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74241"
                           xFract="0.51672732"
                           y3="3.62797"
                           yFract="0.5009262"
                           z3="7.18056"
                           zFract="0.99144442"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59938"
                           xFract="0.49697868"
                           y3="5.63436"
                           yFract="0.77795531"
                           z3="1.63319"
                           zFract="0.22550012"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31515"
                           xFract="0.7338809"
                           y3="3.38975"
                           yFract="0.46803435"
                           z3="1.72941"
                           zFract="0.23878554"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51849"
                           xFract="0.76195674"
                           y3="5.50318"
                           yFract="0.75984284"
                           z3="7.21383"
                           zFract="0.99603812"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62115"
                           xFract="0.49998454"
                           y3="3.64264"
                           yFract="0.50295173"
                           z3="3.78915"
                           zFract="0.52318087"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66029"
                           xFract="0.50538873"
                           y3="5.53363"
                           yFract="0.76404717"
                           z3="5.51767"
                           zFract="0.76184352"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41323"
                           xFract="0.74742314"
                           y3="3.65549"
                           yFract="0.50472598"
                           z3="5.45214"
                           zFract="0.75279557"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30629"
                           xFract="0.73265757"
                           y3="5.43598"
                           yFract="0.75056431"
                           z3="3.53908"
                           zFract="0.48865285"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8s11;s7s13;s6s8s13s14;s11s13s14s15;s4;s3s4s8s11s17;s17s18;s9;s16;s8s20;s20s22;s18s19s22s23;s20s22;s11s12s21;s10s18s24;s9s25;s8s11s15s22s24s27;s7s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.862">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01701"
                           xFract="0.00234863"
                           y3="0.03842"
                           yFract="0.00530478"
                           z3="0.1006"
                           zFract="0.01389019"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12821"
                           xFract="0.01770239"
                           y3="1.93816"
                           yFract="0.26760836"
                           z3="1.86611"
                           zFract="0.25766017"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.66456"
                           xFract="0.22983148"
                           y3="0.05407"
                           yFract="0.00746563"
                           z3="1.81328"
                           zFract="0.25036576"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78185"
                           xFract="0.24602611"
                           y3="1.92768"
                           yFract="0.26616135"
                           z3="0.01415"
                           zFract="0.00195374"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.20472"
                           xFract="0.99478027"
                           y3="7.16414"
                           yFract="0.98917725"
                           z3="3.62308"
                           zFract="0.50025102"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01795"
                           xFract="0.00247842"
                           y3="1.80466"
                           yFract="0.24917556"
                           z3="5.40721"
                           zFract="0.74659193"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69095"
                           xFract="0.23347524"
                           y3="7.19072"
                           yFract="0.99284724"
                           z3="5.60047"
                           zFract="0.773276"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9464"
                           xFract="0.26874609"
                           y3="1.81953"
                           yFract="0.25122872"
                           z3="3.76348"
                           zFract="0.51963652"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20999"
                           xFract="0.99550792"
                           y3="3.51189"
                           yFract="0.48489863"
                           z3="7.20135"
                           zFract="0.99431497"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07037"
                           xFract="0.97623011"
                           y3="5.17728"
                           yFract="0.71484471"
                           z3="1.77509"
                           zFract="0.24509273"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.03124"
                           xFract="0.28046024"
                           y3="3.64839"
                           yFract="0.50374566"
                           z3="1.92664"
                           zFract="0.26601776"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.66186"
                           xFract="0.22945868"
                           y3="5.51837"
                           yFract="0.76194017"
                           z3="0.07048"
                           zFract="0.00973141"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02577"
                           xFract="0.00355815"
                           y3="3.50455"
                           yFract="0.48388518"
                           z3="3.71945"
                           zFract="0.51355715"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05729"
                           xFract="0.00791023"
                           y3="5.40005"
                           yFract="0.74560333"
                           z3="5.40426"
                           zFract="0.74618462"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73126"
                           xFract="0.23904098"
                           y3="3.65681"
                           yFract="0.50490823"
                           z3="5.34945"
                           zFract="0.73861681"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56849"
                           xFract="0.21656677"
                           y3="5.4419"
                           yFract="0.7513817"
                           z3="3.46086"
                           zFract="0.47785275"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69593"
                           xFract="0.51030967"
                           y3="0.19928"
                           yFract="0.02751527"
                           z3="0.01245"
                           zFract="0.00171901"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5900"
                           xFract="0.49568355"
                           y3="1.64215"
                           yFract="0.22673725"
                           z3="1.75383"
                           zFract="0.24215729"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49971"
                           xFract="0.75936372"
                           y3="0.1131"
                           yFract="0.0156161"
                           z3="1.76728"
                           zFract="0.24401438"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.54049"
                           xFract="0.76499436"
                           y3="1.7117"
                           yFract="0.23634026"
                           z3="7.18971"
                           zFract="0.99270779"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62738"
                           xFract="0.50084473"
                           y3="7.14905"
                           yFract="0.98709373"
                           z3="3.60114"
                           zFract="0.49722169"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78705"
                           xFract="0.52289091"
                           y3="1.76889"
                           yFract="0.24423668"
                           z3="5.45783"
                           zFract="0.75358121"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5531"
                           xFract="0.76673546"
                           y3="0.08175"
                           yFract="0.0112875"
                           z3="5.34637"
                           zFract="0.73819155"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36995"
                           xFract="0.74144732"
                           y3="1.76617"
                           yFract="0.24386112"
                           z3="3.60901"
                           zFract="0.49830832"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7359"
                           xFract="0.51582846"
                           y3="3.6269"
                           yFract="0.50077846"
                           z3="7.18082"
                           zFract="0.99148032"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59996"
                           xFract="0.49705876"
                           y3="5.62551"
                           yFract="0.77673336"
                           z3="1.62641"
                           zFract="0.22456398"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3124"
                           xFract="0.73350119"
                           y3="3.39641"
                           yFract="0.46895392"
                           z3="1.72407"
                           zFract="0.23804823"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52356"
                           xFract="0.76265678"
                           y3="5.49902"
                           yFract="0.75926845"
                           z3="7.21446"
                           zFract="0.99612511"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62579"
                           xFract="0.5006252"
                           y3="3.64037"
                           yFract="0.50263831"
                           z3="3.78692"
                           zFract="0.52287297"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65494"
                           xFract="0.50465004"
                           y3="5.53187"
                           yFract="0.76380417"
                           z3="5.52282"
                           zFract="0.7625546"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41705"
                           xFract="0.74795058"
                           y3="3.65638"
                           yFract="0.50484886"
                           z3="5.45944"
                           zFract="0.75380351"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29674"
                           xFract="0.73133896"
                           y3="5.4327"
                           yFract="0.75011143"
                           z3="3.53189"
                           zFract="0.4876601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
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                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
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                     <bond atomRefs2="a18 a24" order="S"/>
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                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
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                     <bond atomRefs2="a22 a25" order="S"/>
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                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
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                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8;s7s13;s6s8s13s14;s11s13s14s15;s4;s3s4s8s11s17;s17s18;s9;s16;s8s20;s20s22;s18s19s22s23;s20s22;s11s12s21;s10s18s24;s9s25;s8s11s15s22s24s27;s7s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.863">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0155"
                           xFract="0.00214014"
                           y3="0.03971"
                           yFract="0.0054829"
                           z3="0.10181"
                           zFract="0.01405725"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13565"
                           xFract="0.01872966"
                           y3="1.92795"
                           yFract="0.26619863"
                           z3="1.86666"
                           zFract="0.25773612"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.65521"
                           xFract="0.22854049"
                           y3="0.05147"
                           yFract="0.00710664"
                           z3="1.81973"
                           zFract="0.25125633"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76156"
                           xFract="0.2432246"
                           y3="1.93827"
                           yFract="0.26762355"
                           z3="0.00736"
                           zFract="0.00101622"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21036"
                           xFract="0.99555901"
                           y3="7.16444"
                           yFract="0.98921868"
                           z3="3.62325"
                           zFract="0.50027449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02147"
                           xFract="0.00296444"
                           y3="1.80032"
                           yFract="0.24857633"
                           z3="5.40924"
                           zFract="0.74687222"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.68842"
                           xFract="0.23312591"
                           y3="7.2039"
                           yFract="0.99466705"
                           z3="5.60697"
                           zFract="0.77417348"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94705"
                           xFract="0.26883584"
                           y3="1.81594"
                           yFract="0.25073303"
                           z3="3.76562"
                           zFract="0.519932"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21786"
                           xFract="0.99659456"
                           y3="3.51385"
                           yFract="0.48516926"
                           z3="7.2090"
                           zFract="0.99537123"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07144"
                           xFract="0.97637785"
                           y3="5.18508"
                           yFract="0.71592169"
                           z3="1.76832"
                           zFract="0.24415798"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.0364"
                           xFract="0.2811727"
                           y3="3.65325"
                           yFract="0.50441669"
                           z3="1.9242"
                           zFract="0.26568086"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.6711"
                           xFract="0.23073448"
                           y3="5.50593"
                           yFract="0.76022254"
                           z3="0.06612"
                           zFract="0.00912941"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02302"
                           xFract="0.00317845"
                           y3="3.50898"
                           yFract="0.48449684"
                           z3="3.71586"
                           zFract="0.51306147"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05529"
                           xFract="0.00763408"
                           y3="5.40154"
                           yFract="0.74580906"
                           z3="5.40888"
                           zFract="0.74682252"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74527"
                           xFract="0.24097538"
                           y3="3.64738"
                           yFract="0.5036062"
                           z3="5.35593"
                           zFract="0.73951153"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56996"
                           xFract="0.21676973"
                           y3="5.44695"
                           yFract="0.75207897"
                           z3="3.46482"
                           zFract="0.47839952"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69941"
                           xFract="0.51079016"
                           y3="0.21178"
                           yFract="0.02924119"
                           z3="0.0122"
                           zFract="0.0016845"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58557"
                           xFract="0.49507188"
                           y3="1.64123"
                           yFract="0.22661023"
                           z3="1.75877"
                           zFract="0.24283937"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49516"
                           xFract="0.75873549"
                           y3="0.10724"
                           yFract="0.01480699"
                           z3="1.76999"
                           zFract="0.24438856"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.52503"
                           xFract="0.76285974"
                           y3="1.70568"
                           yFract="0.23550906"
                           z3="7.18986"
                           zFract="0.9927285"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63188"
                           xFract="0.50146606"
                           y3="7.14987"
                           yFract="0.98720695"
                           z3="3.58738"
                           zFract="0.4953218"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.78367"
                           xFract="0.52242423"
                           y3="1.76706"
                           yFract="0.243984"
                           z3="5.45359"
                           zFract="0.75299578"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.56293"
                           xFract="0.76809273"
                           y3="0.07962"
                           yFract="0.01099341"
                           z3="5.34738"
                           zFract="0.738331"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37265"
                           xFract="0.74182012"
                           y3="1.77517"
                           yFract="0.24510378"
                           z3="3.6086"
                           zFract="0.49825171"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72812"
                           xFract="0.51475425"
                           y3="3.62592"
                           yFract="0.50064315"
                           z3="7.18124"
                           zFract="0.99153831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60072"
                           xFract="0.4971637"
                           y3="5.61571"
                           yFract="0.77538024"
                           z3="1.62013"
                           zFract="0.22369688"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30988"
                           xFract="0.73315325"
                           y3="3.40419"
                           yFract="0.47002813"
                           z3="1.71954"
                           zFract="0.23742275"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52812"
                           xFract="0.76328639"
                           y3="5.49468"
                           yFract="0.75866922"
                           z3="7.21489"
                           zFract="0.99618448"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6306"
                           xFract="0.50128933"
                           y3="3.6384"
                           yFract="0.5023663"
                           z3="3.78391"
                           zFract="0.52245736"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64907"
                           xFract="0.50383955"
                           y3="5.53004"
                           yFract="0.76355149"
                           z3="5.52792"
                           zFract="0.76325878"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42151"
                           xFract="0.74856638"
                           y3="3.65737"
                           yFract="0.50498555"
                           z3="5.46639"
                           zFract="0.75476312"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28798"
                           xFract="0.73012944"
                           y3="5.42892"
                           yFract="0.74958951"
                           z3="3.52486"
                           zFract="0.48668945"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8;s7s13;s6s8s13s14;s11s13s14s15;s4;s3s4s8s11s17;s17s18;s9;s16;s8s20;s20s22;s18s19s22s23;s20s22;s11s12s21;s10s18s24;s9s25;s8s11s15s22s24s27;s7s15s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.864">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01366"
                           xFract="0.00188608"
                           y3="0.04094"
                           yFract="0.00565273"
                           z3="0.10249"
                           zFract="0.01415114"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14252"
                           xFract="0.01967822"
                           y3="1.91749"
                           yFract="0.26475439"
                           z3="1.86751"
                           zFract="0.25785348"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.64679"
                           xFract="0.22737791"
                           y3="0.0486"
                           yFract="0.00671037"
                           z3="1.82649"
                           zFract="0.25218971"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74208"
                           xFract="0.24053493"
                           y3="1.94842"
                           yFract="0.269025"
                           z3="0.00027"
                           zFract="0.00003728"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.21595"
                           xFract="0.99633084"
                           y3="7.16562"
                           yFract="0.9893816"
                           z3="3.62299"
                           zFract="0.50023859"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02509"
                           xFract="0.00346426"
                           y3="1.79581"
                           yFract="0.24795361"
                           z3="5.41126"
                           zFract="0.74715113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.68706"
                           xFract="0.23293813"
                           y3="7.21771"
                           yFract="0.99657385"
                           z3="5.61227"
                           zFract="0.77490527"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94732"
                           xFract="0.26887312"
                           y3="1.81153"
                           yFract="0.25012413"
                           z3="3.76713"
                           zFract="0.52014049"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22571"
                           xFract="0.99767843"
                           y3="3.51679"
                           yFract="0.48557519"
                           z3="7.21673"
                           zFract="0.99643853"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.07296"
                           xFract="0.97658772"
                           y3="5.19349"
                           yFract="0.71708288"
                           z3="1.76201"
                           zFract="0.24328673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.04107"
                           xFract="0.2818175"
                           y3="3.65783"
                           yFract="0.50504907"
                           z3="1.92093"
                           zFract="0.26522936"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.68119"
                           xFract="0.23212764"
                           y3="5.4922"
                           yFract="0.75832679"
                           z3="0.06181"
                           zFract="0.00853432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01938"
                           xFract="0.00267586"
                           y3="3.51406"
                           yFract="0.48519825"
                           z3="3.71127"
                           zFract="0.51242771"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05231"
                           xFract="0.00722262"
                           y3="5.40312"
                           yFract="0.74602721"
                           z3="5.41368"
                           zFract="0.74748527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76042"
                           xFract="0.2430672"
                           y3="3.63825"
                           yFract="0.50234559"
                           z3="5.36359"
                           zFract="0.74056917"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57326"
                           xFract="0.21722538"
                           y3="5.45194"
                           yFract="0.75276796"
                           z3="3.46954"
                           zFract="0.47905123"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70196"
                           xFract="0.51114225"
                           y3="0.22228"
                           yFract="0.03069096"
                           z3="0.01077"
                           zFract="0.00148705"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58074"
                           xFract="0.49440499"
                           y3="1.64183"
                           yFract="0.22669307"
                           z3="1.7650"
                           zFract="0.24369957"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.49076"
                           xFract="0.75812797"
                           y3="0.10049"
                           yFract="0.013875"
                           z3="1.77342"
                           zFract="0.24486215"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.50958"
                           xFract="0.76072651"
                           y3="1.70081"
                           yFract="0.23483664"
                           z3="7.19022"
                           zFract="0.99277821"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63562"
                           xFract="0.50198246"
                           y3="7.15111"
                           yFract="0.98737816"
                           z3="3.57393"
                           zFract="0.49346471"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77897"
                           xFract="0.52177528"
                           y3="1.7655"
                           yFract="0.24376861"
                           z3="5.44912"
                           zFract="0.75237859"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.57212"
                           xFract="0.76936162"
                           y3="0.07607"
                           yFract="0.01050324"
                           z3="5.34894"
                           zFract="0.7385464"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37584"
                           xFract="0.74226057"
                           y3="1.78465"
                           yFract="0.24641271"
                           z3="3.60791"
                           zFract="0.49815644"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71912"
                           xFract="0.51351159"
                           y3="3.62501"
                           yFract="0.5005175"
                           z3="7.18179"
                           zFract="0.99161425"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60164"
                           xFract="0.49729072"
                           y3="5.60508"
                           yFract="0.77391252"
                           z3="1.61434"
                           zFract="0.22289743"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30766"
                           xFract="0.73284673"
                           y3="3.4130"
                           yFract="0.47124456"
                           z3="1.71582"
                           zFract="0.23690912"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53208"
                           xFract="0.76383316"
                           y3="5.49021"
                           yFract="0.75805203"
                           z3="7.21511"
                           zFract="0.99621486"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63554"
                           xFract="0.50197141"
                           y3="3.63673"
                           yFract="0.50213572"
                           z3="3.78016"
                           zFract="0.52193959"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64272"
                           xFract="0.50296278"
                           y3="5.52822"
                           yFract="0.7633002"
                           z3="5.53291"
                           zFract="0.76394776"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42658"
                           xFract="0.74926642"
                           y3="3.65844"
                           yFract="0.50513329"
                           z3="5.47294"
                           zFract="0.7556675"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28014"
                           xFract="0.72904695"
                           y3="5.42465"
                           yFract="0.74899993"
                           z3="3.51804"
                           zFract="0.48574779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a4" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;s1s2s3;;;;s2s3s6;;;s2s4s8;s11;s2s6s8;s7s13;s6s8s13s14;s11s13s14s15;s4;s3s4s8s11s17;s17s18;s9;s16;s8s20;s20s22;s18s19s22s23;s15s20s22;s11s12s21;s10s18s24;s9s25;s8s11s15s22s24s27;s7s15s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.865">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0115"
                           xFract="0.00158784"
                           y3="0.04204"
                           yFract="0.00580461"
                           z3="0.10266"
                           zFract="0.01417462"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14866"
                           xFract="0.02052599"
                           y3="1.90694"
                           yFract="0.26329771"
                           z3="1.86872"
                           zFract="0.25802055"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.63947"
                           xFract="0.22636722"
                           y3="0.04541"
                           yFract="0.00626991"
                           z3="1.83341"
                           zFract="0.25314517"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72372"
                           xFract="0.2379999"
                           y3="1.95796"
                           yFract="0.27034222"
                           z3="7.23554"
                           zFract="0.9990357"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22138"
                           xFract="0.99708058"
                           y3="7.16769"
                           yFract="0.98966741"
                           z3="3.62234"
                           zFract="0.50014884"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02868"
                           xFract="0.00395995"
                           y3="1.79127"
                           yFract="0.24732676"
                           z3="5.41322"
                           zFract="0.74742176"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.68693"
                           xFract="0.23292018"
                           y3="7.23196"
                           yFract="0.99854139"
                           z3="5.61638"
                           zFract="0.77547275"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94718"
                           xFract="0.26885379"
                           y3="1.80639"
                           yFract="0.24941443"
                           z3="3.76796"
                           zFract="0.52025509"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23337"
                           xFract="0.99873608"
                           y3="3.52071"
                           yFract="0.48611644"
                           z3="7.22448"
                           zFract="0.9975086"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.0750"
                           xFract="0.97686939"
                           y3="5.20247"
                           yFract="0.71832278"
                           z3="1.75629"
                           zFract="0.24249695"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.04515"
                           xFract="0.28238084"
                           y3="3.66207"
                           yFract="0.5056345"
                           z3="1.91692"
                           zFract="0.26467568"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.69203"
                           xFract="0.23362436"
                           y3="5.47738"
                           yFract="0.75628055"
                           z3="0.05755"
                           zFract="0.00794612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01497"
                           xFract="0.00206696"
                           y3="3.51976"
                           yFract="0.48598527"
                           z3="3.70579"
                           zFract="0.51167107"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04846"
                           xFract="0.00669104"
                           y3="5.40472"
                           yFract="0.74624813"
                           z3="5.41863"
                           zFract="0.74816873"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77648"
                           xFract="0.24528465"
                           y3="3.62952"
                           yFract="0.50114021"
                           z3="5.37226"
                           zFract="0.74176627"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57838"
                           xFract="0.21793231"
                           y3="5.45675"
                           yFract="0.75343209"
                           z3="3.47502"
                           zFract="0.47980787"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70345"
                           xFract="0.51134798"
                           y3="0.23058"
                           yFract="0.03183697"
                           z3="0.00822"
                           zFract="0.00113496"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5755"
                           xFract="0.49368148"
                           y3="1.64397"
                           yFract="0.22698855"
                           z3="1.77243"
                           zFract="0.24472546"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48655"
                           xFract="0.75754668"
                           y3="0.09293"
                           yFract="0.01283116"
                           z3="1.77756"
                           zFract="0.24543377"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49442"
                           xFract="0.75863332"
                           y3="1.69723"
                           yFract="0.23434234"
                           z3="7.19079"
                           zFract="0.99285691"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63861"
                           xFract="0.5023953"
                           y3="7.15274"
                           yFract="0.98760322"
                           z3="3.56094"
                           zFract="0.49167114"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.77305"
                           xFract="0.52095789"
                           y3="1.7642"
                           yFract="0.24358911"
                           z3="5.44439"
                           zFract="0.7517255"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.58054"
                           xFract="0.7705242"
                           y3="0.07115"
                           yFract="0.00982392"
                           z3="5.35098"
                           zFract="0.73882807"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37952"
                           xFract="0.74276868"
                           y3="1.79449"
                           yFract="0.24777136"
                           z3="3.60695"
                           zFract="0.49802389"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70899"
                           xFract="0.5121129"
                           y3="3.62412"
                           yFract="0.50039461"
                           z3="7.18244"
                           zFract="0.991704"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60274"
                           xFract="0.4974426"
                           y3="5.59376"
                           yFract="0.77234953"
                           z3="1.60904"
                           zFract="0.22216564"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30577"
                           xFract="0.73258577"
                           y3="3.42275"
                           yFract="0.47259077"
                           z3="1.71291"
                           zFract="0.23650733"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53535"
                           xFract="0.76428466"
                           y3="5.48564"
                           yFract="0.75742103"
                           z3="7.21507"
                           zFract="0.99620933"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64057"
                           xFract="0.50266592"
                           y3="3.63533"
                           yFract="0.50194242"
                           z3="3.7757"
                           zFract="0.52132378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63597"
                           xFract="0.50203078"
                           y3="5.52646"
                           yFract="0.76305719"
                           z3="5.53772"
                           zFract="0.76461189"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43219"
                           xFract="0.75004101"
                           y3="3.65956"
                           yFract="0.50528794"
                           z3="5.47907"
                           zFract="0.75651389"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.27329"
                           xFract="0.72810114"
                           y3="5.41994"
                           yFract="0.74834961"
                           z3="3.51152"
                           zFract="0.48484755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;;s2s3s6;;;s2s8;s11;s2s6s8;s7s13;s4s6s8s13s14;s11s13s14s15;;s3s8s11s17;s17s18;s9;s16;s8s20;s20s22;s18s19s22s23;s4s15s20s22;s11s12s21;s10s18s24;s9s25;s8s11s15s22s24s27;s7s15s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.866">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00906"
                           xFract="0.00125095"
                           y3="0.04296"
                           yFract="0.00593163"
                           z3="0.10234"
                           zFract="0.01413043"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.15395"
                           xFract="0.0212564"
                           y3="1.89646"
                           yFract="0.2618507"
                           z3="1.87029"
                           zFract="0.25823732"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.63338"
                           xFract="0.22552635"
                           y3="0.04183"
                           yFract="0.00577561"
                           z3="1.84034"
                           zFract="0.25410202"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70676"
                           xFract="0.23565818"
                           y3="1.96668"
                           yFract="0.27154622"
                           z3="7.22827"
                           zFract="0.9980319"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22655"
                           xFract="0.99779442"
                           y3="7.17061"
                           yFract="0.99007059"
                           z3="3.62134"
                           zFract="0.50001077"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03213"
                           xFract="0.0044363"
                           y3="1.78687"
                           yFract="0.24671924"
                           z3="5.41507"
                           zFract="0.74767719"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.68803"
                           xFract="0.23307206"
                           y3="0.0039"
                           yFract="0.00053849"
                           z3="5.61933"
                           zFract="0.77588007"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9466"
                           xFract="0.2687737"
                           y3="1.80059"
                           yFract="0.2486136"
                           z3="3.76809"
                           zFract="0.52027304"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24063"
                           xFract="0.99973849"
                           y3="3.52557"
                           yFract="0.48678748"
                           z3="7.2322"
                           zFract="0.99857453"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.0776"
                           xFract="0.97722838"
                           y3="5.21201"
                           yFract="0.71964"
                           z3="1.75126"
                           zFract="0.24180244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.04856"
                           xFract="0.28285167"
                           y3="3.66594"
                           yFract="0.50616884"
                           z3="1.91225"
                           zFract="0.26403088"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.70346"
                           xFract="0.23520253"
                           y3="5.4617"
                           yFract="0.75411555"
                           z3="0.0533"
                           zFract="0.00735931"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00992"
                           xFract="0.00136969"
                           y3="3.52604"
                           yFract="0.48685237"
                           z3="3.69951"
                           zFract="0.51080397"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04392"
                           xFract="0.00606418"
                           y3="5.40631"
                           yFract="0.74646767"
                           z3="5.42364"
                           zFract="0.74886048"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79323"
                           xFract="0.24759738"
                           y3="3.62131"
                           yFract="0.50000663"
                           z3="5.38175"
                           zFract="0.74307658"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58528"
                           xFract="0.21888502"
                           y3="5.46128"
                           yFract="0.75405756"
                           z3="3.48129"
                           zFract="0.48067359"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70374"
                           xFract="0.51138802"
                           y3="0.23654"
                           yFract="0.03265988"
                           z3="0.00466"
                           zFract="0.00064342"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56989"
                           xFract="0.49290689"
                           y3="1.64763"
                           yFract="0.2274939"
                           z3="1.78095"
                           zFract="0.24590184"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.48255"
                           xFract="0.75699438"
                           y3="0.08466"
                           yFract="0.0116893"
                           z3="1.78233"
                           zFract="0.24609238"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47981"
                           xFract="0.75661606"
                           y3="1.69508"
                           yFract="0.23404548"
                           z3="7.19161"
                           zFract="0.99297013"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64082"
                           xFract="0.50270044"
                           y3="7.15471"
                           yFract="0.98787522"
                           z3="3.54854"
                           zFract="0.48995903"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.7660"
                           xFract="0.51998447"
                           y3="1.76318"
                           yFract="0.24344828"
                           z3="5.4394"
                           zFract="0.75103652"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.58807"
                           xFract="0.77156389"
                           y3="0.06493"
                           yFract="0.00896511"
                           z3="5.35343"
                           zFract="0.73916635"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38368"
                           xFract="0.74334307"
                           y3="1.80457"
                           yFract="0.24916314"
                           z3="3.60575"
                           zFract="0.49785821"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69783"
                           xFract="0.51057201"
                           y3="3.62321"
                           yFract="0.50026897"
                           z3="7.18315"
                           zFract="0.99180203"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60401"
                           xFract="0.49761796"
                           y3="5.58189"
                           yFract="0.7707106"
                           z3="1.60425"
                           zFract="0.22150427"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30424"
                           xFract="0.73237451"
                           y3="3.43331"
                           yFract="0.47404883"
                           z3="1.7108"
                           zFract="0.23621599"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53786"
                           xFract="0.76463123"
                           y3="5.48103"
                           yFract="0.75678451"
                           z3="7.21478"
                           zFract="0.99616929"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64562"
                           xFract="0.50336319"
                           y3="3.6342"
                           yFract="0.50178639"
                           z3="3.77058"
                           zFract="0.52061685"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62888"
                           xFract="0.50105184"
                           y3="5.52483"
                           yFract="0.76283213"
                           z3="5.54227"
                           zFract="0.76524013"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43826"
                           xFract="0.75087911"
                           y3="3.66067"
                           yFract="0.5054412"
                           z3="5.48476"
                           zFract="0.75729953"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26753"
                           xFract="0.72730584"
                           y3="5.41482"
                           yFract="0.74764267"
                           z3="3.50537"
                           zFract="0.4839984"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;s4s6;s2s3s6s7;;;s2s8;s11;s2s6s8;s13;s4s6s8s13s14;s11s13s14s15;;s3s8s11s17;s17s18;s9;s16;s8s20;s20s22;s18s19s22s23;s4s15s20s22;s11s12s21;s10s18s24;s9s25;s8s11s15s22s24s27;s15s21s25s28s29;s9s20s22s24s25s28s29s30;s5s10s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.867">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00637"
                           xFract="0.00087953"
                           y3="0.04367"
                           yFract="0.00602967"
                           z3="0.10156"
                           zFract="0.01402274"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.15828"
                           xFract="0.02185426"
                           y3="1.88623"
                           yFract="0.26043821"
                           z3="1.87223"
                           zFract="0.25850518"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.62865"
                           xFract="0.22487326"
                           y3="0.03783"
                           yFract="0.00522332"
                           z3="1.84713"
                           zFract="0.25503954"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69147"
                           xFract="0.23354703"
                           y3="1.9744"
                           yFract="0.27261214"
                           z3="7.22115"
                           zFract="0.99704882"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23137"
                           xFract="0.99845993"
                           y3="7.17433"
                           yFract="0.99058422"
                           z3="3.62007"
                           zFract="0.49983542"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03531"
                           xFract="0.00487537"
                           y3="1.78275"
                           yFract="0.24615038"
                           z3="5.41674"
                           zFract="0.74790777"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69038"
                           xFract="0.23339653"
                           y3="0.01836"
                           yFract="0.00253503"
                           z3="5.62117"
                           zFract="0.77613412"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94556"
                           xFract="0.26863011"
                           y3="1.79425"
                           yFract="0.24773822"
                           z3="3.76749"
                           zFract="0.5201902"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0048"
                           xFract="0.00066275"
                           y3="3.53136"
                           yFract="0.48758692"
                           z3="7.23982"
                           zFract="0.99962665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08081"
                           xFract="0.9776716"
                           y3="5.22206"
                           yFract="0.72102764"
                           z3="1.74701"
                           zFract="0.24121563"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.05121"
                           xFract="0.28321756"
                           y3="3.66938"
                           yFract="0.50664382"
                           z3="1.90702"
                           zFract="0.26330876"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.71537"
                           xFract="0.23684699"
                           y3="5.4454"
                           yFract="0.75186496"
                           z3="0.04906"
                           zFract="0.00677388"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00438"
                           xFract="0.00060476"
                           y3="3.53286"
                           yFract="0.48779403"
                           z3="3.69258"
                           zFract="0.50984712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03883"
                           xFract="0.00536139"
                           y3="5.40785"
                           yFract="0.7466803"
                           z3="5.42864"
                           zFract="0.74955085"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81042"
                           xFract="0.24997087"
                           y3="3.61372"
                           yFract="0.49895865"
                           z3="5.39182"
                           zFract="0.74446698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59388"
                           xFract="0.22007245"
                           y3="5.46542"
                           yFract="0.75462919"
                           z3="3.48832"
                           zFract="0.48164424"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70272"
                           xFract="0.51124718"
                           y3="0.24008"
                           yFract="0.03314866"
                           z3="0.00021"
                           zFract="0.000029"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56397"
                           xFract="0.4920895"
                           y3="1.65275"
                           yFract="0.22820083"
                           z3="1.79041"
                           zFract="0.24720802"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47879"
                           xFract="0.75647523"
                           y3="0.07581"
                           yFract="0.01046735"
                           z3="1.78767"
                           zFract="0.2468297"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46597"
                           xFract="0.75470513"
                           y3="1.69445"
                           yFract="0.23395849"
                           z3="7.19269"
                           zFract="0.99311925"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64228"
                           xFract="0.50290203"
                           y3="7.1570"
                           yFract="0.98819141"
                           z3="3.53688"
                           zFract="0.48834909"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.75795"
                           xFract="0.51887298"
                           y3="1.76243"
                           yFract="0.24334472"
                           z3="5.43415"
                           zFract="0.75031163"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.59457"
                           xFract="0.77246137"
                           y3="0.05751"
                           yFract="0.0079406"
                           z3="5.35621"
                           zFract="0.73955019"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3883"
                           xFract="0.74398097"
                           y3="1.81477"
                           yFract="0.25057149"
                           z3="3.60435"
                           zFract="0.4976649"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68581"
                           xFract="0.50891236"
                           y3="3.62224"
                           yFract="0.50013504"
                           z3="7.1839"
                           zFract="0.99190558"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60547"
                           xFract="0.49781954"
                           y3="5.56964"
                           yFract="0.7690192"
                           z3="1.6000"
                           zFract="0.22091746"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30312"
                           xFract="0.73221987"
                           y3="3.44458"
                           yFract="0.47560491"
                           z3="1.70944"
                           zFract="0.23602821"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53955"
                           xFract="0.76486457"
                           y3="5.47642"
                           yFract="0.75614799"
                           z3="7.21421"
                           zFract="0.99609059"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65063"
                           xFract="0.50405494"
                           y3="3.63331"
                           yFract="0.50166351"
                           z3="3.76486"
                           zFract="0.51982707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62154"
                           xFract="0.50003838"
                           y3="5.52337"
                           yFract="0.76263054"
                           z3="5.54648"
                           zFract="0.76582142"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44468"
                           xFract="0.75176554"
                           y3="3.66173"
                           yFract="0.50558755"
                           z3="5.48996"
                           zFract="0.75801751"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26292"
                           xFract="0.72666932"
                           y3="5.40936"
                           yFract="0.74688879"
                           z3="3.49965"
                           zFract="0.48320862"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;s4s6;s2s3s6s7;s4s6;;s2s8;s11;s2s6s8;s9s13;s4s6s8s9s13s14;s11s13s14s15;;s3s8s11s17;s17s18;;s16;s8s15s20;s20s22;s18s19s22s23;s4s15s20s22;s11s12s21;s10s18s24;s25;s8s11s15s22s24s27;s15s21s25s28s29;s20s22s24s25s28s29s30;s5s10s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.868">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00348"
                           xFract="0.0004805"
                           y3="0.04411"
                           yFract="0.00609042"
                           z3="0.10034"
                           zFract="0.01385429"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.16156"
                           xFract="0.02230714"
                           y3="1.87639"
                           yFract="0.25907957"
                           z3="1.87455"
                           zFract="0.25882551"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.62537"
                           xFract="0.22442038"
                           y3="0.03336"
                           yFract="0.00460613"
                           z3="1.8536"
                           zFract="0.25593288"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67808"
                           xFract="0.23169823"
                           y3="1.98095"
                           yFract="0.27351653"
                           z3="7.21435"
                           zFract="0.99610992"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23574"
                           xFract="0.99906331"
                           y3="7.17878"
                           yFract="0.99119865"
                           z3="3.61859"
                           zFract="0.49963107"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0381"
                           xFract="0.0052606"
                           y3="1.77906"
                           yFract="0.24564088"
                           z3="5.41819"
                           zFract="0.74810798"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69395"
                           xFract="0.23388946"
                           y3="0.03259"
                           yFract="0.00449981"
                           z3="5.62193"
                           zFract="0.77623906"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94401"
                           xFract="0.26841609"
                           y3="1.78749"
                           yFract="0.24680484"
                           z3="3.76618"
                           zFract="0.52000932"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01075"
                           xFract="0.00148429"
                           y3="3.53804"
                           yFract="0.48850925"
                           z3="0.00477"
                           zFract="0.00065861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08465"
                           xFract="0.9782018"
                           y3="5.2326"
                           yFract="0.72248294"
                           z3="1.74362"
                           zFract="0.24074756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.05299"
                           xFract="0.28346333"
                           y3="3.67236"
                           yFract="0.50705528"
                           z3="1.90136"
                           zFract="0.26252726"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.72757"
                           xFract="0.23853148"
                           y3="5.42875"
                           yFract="0.74956604"
                           z3="0.04481"
                           zFract="0.00618707"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.24102"
                           xFract="0.99979234"
                           y3="3.54017"
                           yFract="0.48880335"
                           z3="3.68511"
                           zFract="0.50881571"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03339"
                           xFract="0.00461027"
                           y3="5.4093"
                           yFract="0.74688051"
                           z3="5.43357"
                           zFract="0.75023155"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82779"
                           xFract="0.2523692"
                           y3="3.60683"
                           yFract="0.49800732"
                           z3="5.40225"
                           zFract="0.74590709"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60412"
                           xFract="0.22148632"
                           y3="5.46911"
                           yFract="0.75513868"
                           z3="3.4961"
                           zFract="0.48271846"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70033"
                           xFract="0.51091719"
                           y3="0.24117"
                           yFract="0.03329916"
                           z3="7.23758"
                           zFract="0.99931737"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55779"
                           xFract="0.4912362"
                           y3="1.65925"
                           yFract="0.22909831"
                           z3="1.80062"
                           zFract="0.24861775"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47526"
                           xFract="0.75598783"
                           y3="0.06651"
                           yFract="0.00918326"
                           z3="1.79348"
                           zFract="0.2476319"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45311"
                           xFract="0.7529295"
                           y3="1.69541"
                           yFract="0.23409104"
                           z3="7.19405"
                           zFract="0.99330703"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6430"
                           xFract="0.50300144"
                           y3="7.15952"
                           yFract="0.98853935"
                           z3="3.52606"
                           zFract="0.48685514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.74906"
                           xFract="0.51764551"
                           y3="1.76194"
                           yFract="0.24327707"
                           z3="5.42864"
                           zFract="0.74955085"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.59996"
                           xFract="0.77320558"
                           y3="0.04902"
                           yFract="0.00676836"
                           z3="5.35926"
                           zFract="0.73997131"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39335"
                           xFract="0.74467824"
                           y3="1.82495"
                           yFract="0.25197707"
                           z3="3.6028"
                           zFract="0.49745089"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67309"
                           xFract="0.50715607"
                           y3="3.62116"
                           yFract="0.49998592"
                           z3="7.18466"
                           zFract="0.99201052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60713"
                           xFract="0.49804875"
                           y3="5.55716"
                           yFract="0.76729604"
                           z3="1.59629"
                           zFract="0.22040521"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30241"
                           xFract="0.73212184"
                           y3="3.45643"
                           yFract="0.47724108"
                           z3="1.70879"
                           zFract="0.23593847"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54036"
                           xFract="0.76497641"
                           y3="5.47185"
                           yFract="0.755517"
                           z3="7.21338"
                           zFract="0.99597599"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65552"
                           xFract="0.50473012"
                           y3="3.63265"
                           yFract="0.50157238"
                           z3="3.75859"
                           zFract="0.51896135"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61404"
                           xFract="0.49900283"
                           y3="5.5221"
                           yFract="0.76245519"
                           z3="5.55027"
                           zFract="0.76634472"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45135"
                           xFract="0.75268649"
                           y3="3.6627"
                           yFract="0.50572149"
                           z3="5.49468"
                           zFract="0.75866922"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.25953"
                           xFract="0.72620125"
                           y3="5.40363"
                           yFract="0.74609763"
                           z3="3.49445"
                           zFract="0.48249063"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;s4s6;s2s3s6s7;s2;;s2s8;s9s11;s10;;s4s6s8s14;s11s14s15;s4s7;s3s8s11;s18;s17;s16;s8s15s17s20;s17s20s22;s13s18s19s22s23;s4s15s20s22;s11s12s21;s10s18s24;s25;s8s11s15s22s24s27;s15s21s25s28s29;s13s20s22s24s25s28s29s30;s5s10s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.869">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00044"
                           xFract="0.00006075"
                           y3="0.04427"
                           yFract="0.00611251"
                           z3="0.09872"
                           zFract="0.01363061"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.16372"
                           xFract="0.02260538"
                           y3="1.86707"
                           yFract="0.25779273"
                           z3="1.8772"
                           zFract="0.25919141"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.62362"
                           xFract="0.22417875"
                           y3="0.02841"
                           yFract="0.00392267"
                           z3="1.8596"
                           zFract="0.25676132"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66676"
                           xFract="0.23013524"
                           y3="1.98616"
                           yFract="0.27423589"
                           z3="7.20801"
                           zFract="0.99523453"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23962"
                           xFract="0.99959903"
                           y3="7.18387"
                           yFract="0.99190144"
                           z3="3.61697"
                           zFract="0.49940739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04039"
                           xFract="0.00557679"
                           y3="1.77591"
                           yFract="0.24520595"
                           z3="5.41935"
                           zFract="0.74826815"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69868"
                           xFract="0.23454254"
                           y3="0.04635"
                           yFract="0.0063997"
                           z3="5.62167"
                           zFract="0.77620316"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.94195"
                           xFract="0.26813166"
                           y3="1.78045"
                           yFract="0.24583281"
                           z3="3.76415"
                           zFract="0.51972903"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01582"
                           xFract="0.00218432"
                           y3="3.54557"
                           yFract="0.48954895"
                           z3="0.01207"
                           zFract="0.00166655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.08916"
                           xFract="0.97882451"
                           y3="5.24356"
                           yFract="0.72399622"
                           z3="1.74113"
                           zFract="0.24040376"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.05383"
                           xFract="0.28357932"
                           y3="3.67485"
                           yFract="0.50739908"
                           z3="1.89538"
                           zFract="0.26170158"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7399"
                           xFract="0.24023393"
                           y3="5.4120"
                           yFract="0.74725331"
                           z3="0.04052"
                           zFract="0.00559473"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23496"
                           xFract="0.99895561"
                           y3="3.54791"
                           yFract="0.48987204"
                           z3="3.67724"
                           zFract="0.50772907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02775"
                           xFract="0.00383154"
                           y3="5.41063"
                           yFract="0.74706415"
                           z3="5.43835"
                           zFract="0.75089154"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84511"
                           xFract="0.25476063"
                           y3="3.60072"
                           yFract="0.4971637"
                           z3="5.41276"
                           zFract="0.74735824"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61585"
                           xFract="0.22310592"
                           y3="5.47226"
                           yFract="0.75557361"
                           z3="3.50462"
                           zFract="0.48389484"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69654"
                           xFract="0.51039389"
                           y3="0.23984"
                           yFract="0.03311553"
                           z3="7.23191"
                           zFract="0.99853449"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55146"
                           xFract="0.4903622"
                           y3="1.66698"
                           yFract="0.23016562"
                           z3="1.81134"
                           zFract="0.25009789"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.47197"
                           xFract="0.75553357"
                           y3="0.05688"
                           yFract="0.00785362"
                           z3="1.79965"
                           zFract="0.24848382"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44138"
                           xFract="0.7513099"
                           y3="1.69797"
                           yFract="0.23444451"
                           z3="7.1957"
                           zFract="0.99353485"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64302"
                           xFract="0.5030042"
                           y3="7.16222"
                           yFract="0.98891215"
                           z3="3.51621"
                           zFract="0.48549511"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.73951"
                           xFract="0.5163269"
                           y3="1.76171"
                           yFract="0.24324531"
                           z3="5.42291"
                           zFract="0.74875969"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60414"
                           xFract="0.77378273"
                           y3="0.03961"
                           yFract="0.00546909"
                           z3="5.3625"
                           zFract="0.74041867"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39879"
                           xFract="0.74542936"
                           y3="1.83498"
                           yFract="0.25336195"
                           z3="3.60113"
                           zFract="0.49722031"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65989"
                           xFract="0.5053335"
                           y3="3.61992"
                           yFract="0.49981471"
                           z3="7.1854"
                           zFract="0.99211269"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6090"
                           xFract="0.49830694"
                           y3="5.54463"
                           yFract="0.76556598"
                           z3="1.59317"
                           zFract="0.21997442"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30212"
                           xFract="0.7320818"
                           y3="3.46873"
                           yFract="0.47893939"
                           z3="1.7088"
                           zFract="0.23593985"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.54026"
                           xFract="0.7649626"
                           y3="5.46738"
                           yFract="0.75489981"
                           z3="7.2123"
                           zFract="0.99582687"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66021"
                           xFract="0.50537768"
                           y3="3.63218"
                           yFract="0.50150749"
                           z3="3.75186"
                           zFract="0.51803211"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60648"
                           xFract="0.497959"
                           y3="5.52106"
                           yFract="0.76231159"
                           z3="5.55356"
                           zFract="0.76679898"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45815"
                           xFract="0.75362539"
                           y3="3.66353"
                           yFract="0.50583609"
                           z3="5.49889"
                           zFract="0.7592505"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.25739"
                           xFract="0.72590578"
                           y3="5.3977"
                           yFract="0.74527886"
                           z3="3.48983"
                           zFract="0.48185274"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;s1s2;;;s4;s4s6;s2s3s6s7;s2;;s2s8;s9s11;s10;;s4s6s8s14;s11s14s15;s4s7;s3s8s11;s18;s17;s16;s7s8s15s17s20;s17s20s22;s13s18s19s22s23;s4s15s20s22;s11s12s21;s10s18s24s26;s25;s8s11s15s22s24s27;s15s21s25s28s29;s13s20s22s24s25s28s29s30;s5s10s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.870">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23982"
                           xFract="0.99962665"
                           y3="0.04413"
                           yFract="0.00609318"
                           z3="0.09674"
                           zFract="0.01335722"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.16471"
                           xFract="0.02274207"
                           y3="1.8584"
                           yFract="0.25659563"
                           z3="1.88015"
                           zFract="0.25959873"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.62344"
                           xFract="0.2241539"
                           y3="0.02296"
                           yFract="0.00317017"
                           z3="1.86497"
                           zFract="0.25750277"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65764"
                           xFract="0.22887601"
                           y3="1.98991"
                           yFract="0.27475366"
                           z3="7.20231"
                           zFract="0.99444752"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00042"
                           xFract="0.00005799"
                           y3="7.18951"
                           yFract="0.99268018"
                           z3="3.61529"
                           zFract="0.49917543"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04204"
                           xFract="0.00580461"
                           y3="1.77343"
                           yFract="0.24486353"
                           z3="5.42017"
                           zFract="0.74838137"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.70453"
                           xFract="0.23535027"
                           y3="0.05942"
                           yFract="0.00820432"
                           z3="5.62045"
                           zFract="0.77603471"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93935"
                           xFract="0.26777267"
                           y3="1.77327"
                           yFract="0.24484144"
                           z3="3.76143"
                           zFract="0.51935347"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01991"
                           xFract="0.00274904"
                           y3="3.55387"
                           yFract="0.49069496"
                           z3="0.01914"
                           zFract="0.00264273"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.09435"
                           xFract="0.97954111"
                           y3="5.25492"
                           yFract="0.72556473"
                           z3="1.7396"
                           zFract="0.24019251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.05363"
                           xFract="0.2835517"
                           y3="3.67681"
                           yFract="0.5076697"
                           z3="1.88922"
                           zFract="0.26085105"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.75219"
                           xFract="0.24193085"
                           y3="5.39542"
                           yFract="0.74496405"
                           z3="0.03619"
                           zFract="0.00499688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22886"
                           xFract="0.99811336"
                           y3="3.55603"
                           yFract="0.4909932"
                           z3="3.66907"
                           zFract="0.50660101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02212"
                           xFract="0.00305418"
                           y3="5.41185"
                           yFract="0.74723259"
                           z3="5.4429"
                           zFract="0.75151977"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.86215"
                           xFract="0.2571134"
                           y3="3.59544"
                           yFract="0.49643467"
                           z3="5.42312"
                           zFract="0.74878868"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.62895"
                           xFract="0.22491468"
                           y3="5.47483"
                           yFract="0.75592846"
                           z3="3.51385"
                           zFract="0.48516926"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69139"
                           xFract="0.50968281"
                           y3="0.23619"
                           yFract="0.03261156"
                           z3="7.22592"
                           zFract="0.99770743"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54507"
                           xFract="0.48947991"
                           y3="1.67582"
                           yFract="0.23138619"
                           z3="1.82235"
                           zFract="0.25161808"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4689"
                           xFract="0.75510968"
                           y3="0.04708"
                           yFract="0.0065005"
                           z3="1.80606"
                           zFract="0.24936887"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43088"
                           xFract="0.74986013"
                           y3="1.70208"
                           yFract="0.23501199"
                           z3="7.19765"
                           zFract="0.99380409"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6424"
                           xFract="0.5029186"
                           y3="7.16503"
                           yFract="0.98930014"
                           z3="3.50743"
                           zFract="0.48428283"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.72946"
                           xFract="0.51493927"
                           y3="1.7617"
                           yFract="0.24324393"
                           z3="5.41701"
                           zFract="0.74794505"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60705"
                           xFract="0.77418452"
                           y3="0.02944"
                           yFract="0.00406488"
                           z3="5.36586"
                           zFract="0.7408826"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40456"
                           xFract="0.74622604"
                           y3="1.84473"
                           yFract="0.25470817"
                           z3="3.59941"
                           zFract="0.49698282"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64642"
                           xFract="0.50347365"
                           y3="3.61846"
                           yFract="0.49961312"
                           z3="7.18613"
                           zFract="0.99221349"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61109"
                           xFract="0.49859552"
                           y3="5.53221"
                           yFract="0.76385111"
                           z3="1.59067"
                           zFract="0.21962923"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30226"
                           xFract="0.73210113"
                           y3="3.48135"
                           yFract="0.48068187"
                           z3="1.7094"
                           zFract="0.23602269"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53922"
                           xFract="0.76481901"
                           y3="5.46303"
                           yFract="0.75429919"
                           z3="7.2110"
                           zFract="0.99564737"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66463"
                           xFract="0.50598797"
                           y3="3.63188"
                           yFract="0.50146606"
                           z3="3.74474"
                           zFract="0.51704903"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59895"
                           xFract="0.49691931"
                           y3="5.52027"
                           yFract="0.76220251"
                           z3="5.55627"
                           zFract="0.76717316"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46498"
                           xFract="0.75456843"
                           y3="3.66418"
                           yFract="0.50592583"
                           z3="5.50258"
                           zFract="0.75976"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.2565"
                           xFract="0.72578289"
                           y3="5.39168"
                           yFract="0.74444765"
                           z3="3.48585"
                           zFract="0.4813032"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s4;s4s6;s2s3s6s7;s2;;s2s8;s9s11;s10;s5;s4s6s8s14;s5s11s14s15;s4s7;s3s8s11;s1s18;s17;s16;s7s8s15s17s20;s17s20s22;s13s18s19s22s23;s4s15s20s22;s11s12s21;s10s18s24s26;s25;s8s11s15s22s24s27;s15s21s25s28s29;s13s20s22s24s25s28s29s30;s10s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.871">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23663"
                           xFract="0.9991862"
                           y3="0.04367"
                           yFract="0.00602967"
                           z3="0.09444"
                           zFract="0.01303965"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.16453"
                           xFract="0.02271722"
                           y3="1.85046"
                           yFract="0.25549933"
                           z3="1.88335"
                           zFract="0.26004056"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.62484"
                           xFract="0.2243472"
                           y3="0.01702"
                           yFract="0.00235001"
                           z3="1.86958"
                           zFract="0.25813929"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65079"
                           xFract="0.22793021"
                           y3="1.99211"
                           yFract="0.27505742"
                           z3="7.19737"
                           zFract="0.99376543"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00316"
                           xFract="0.00043631"
                           y3="7.19557"
                           yFract="0.9935169"
                           z3="3.61363"
                           zFract="0.49894622"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04299"
                           xFract="0.00593578"
                           y3="1.7717"
                           yFract="0.24462466"
                           z3="5.42063"
                           zFract="0.74844488"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.71139"
                           xFract="0.23629746"
                           y3="0.07162"
                           yFract="0.00988882"
                           z3="5.61835"
                           zFract="0.77574475"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93618"
                           xFract="0.26733498"
                           y3="1.7661"
                           yFract="0.24385145"
                           z3="3.75805"
                           zFract="0.51888679"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02294"
                           xFract="0.0031674"
                           y3="3.56283"
                           yFract="0.49193209"
                           z3="0.02595"
                           zFract="0.00358301"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.10021"
                           xFract="0.98035022"
                           y3="5.2666"
                           yFract="0.72717743"
                           z3="1.73903"
                           zFract="0.24011381"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.05233"
                           xFract="0.28337221"
                           y3="3.67824"
                           yFract="0.50786715"
                           z3="1.88301"
                           zFract="0.25999362"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.76427"
                           xFract="0.24359878"
                           y3="5.37927"
                           yFract="0.74273416"
                           z3="0.03181"
                           zFract="0.00439212"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22285"
                           xFract="0.99728354"
                           y3="3.5645"
                           yFract="0.49216268"
                           z3="3.66073"
                           zFract="0.50544948"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01664"
                           xFract="0.00229754"
                           y3="5.41294"
                           yFract="0.74738309"
                           z3="5.44717"
                           zFract="0.75210935"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87866"
                           xFract="0.259393"
                           y3="3.59103"
                           yFract="0.49582576"
                           z3="5.43306"
                           zFract="0.75016113"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64326"
                           xFract="0.22689051"
                           y3="5.4768"
                           yFract="0.75620046"
                           z3="3.52374"
                           zFract="0.4865348"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68495"
                           xFract="0.50879362"
                           y3="0.23035"
                           yFract="0.03180521"
                           z3="7.21981"
                           zFract="0.9968638"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53873"
                           xFract="0.48860453"
                           y3="1.68561"
                           yFract="0.23273792"
                           z3="1.83341"
                           zFract="0.25314517"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46605"
                           xFract="0.75471617"
                           y3="0.03725"
                           yFract="0.00514323"
                           z3="1.81257"
                           zFract="0.25026772"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42166"
                           xFract="0.74858709"
                           y3="1.70765"
                           yFract="0.23578106"
                           z3="7.19988"
                           zFract="0.994112"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6412"
                           xFract="0.50275291"
                           y3="7.16786"
                           yFract="0.98969089"
                           z3="3.49979"
                           zFract="0.48322795"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.71912"
                           xFract="0.51351159"
                           y3="1.7619"
                           yFract="0.24327154"
                           z3="5.41098"
                           zFract="0.74711247"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60863"
                           xFract="0.77440268"
                           y3="0.0187"
                           yFract="0.00258197"
                           z3="5.36929"
                           zFract="0.74135619"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41062"
                           xFract="0.74706276"
                           y3="1.85408"
                           yFract="0.25599915"
                           z3="3.59767"
                           zFract="0.49674257"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63293"
                           xFract="0.50161104"
                           y3="3.61674"
                           yFract="0.49937563"
                           z3="7.18683"
                           zFract="0.99231014"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6134"
                           xFract="0.49891447"
                           y3="5.52003"
                           yFract="0.76216938"
                           z3="1.5888"
                           zFract="0.21937104"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30281"
                           xFract="0.73217707"
                           y3="3.49415"
                           yFract="0.48244921"
                           z3="1.7105"
                           zFract="0.23617457"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53724"
                           xFract="0.76454562"
                           y3="5.45885"
                           yFract="0.75372204"
                           z3="7.20953"
                           zFract="0.99544441"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66869"
                           xFract="0.50654855"
                           y3="3.63173"
                           yFract="0.50144535"
                           z3="3.73731"
                           zFract="0.51602314"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59158"
                           xFract="0.4959017"
                           y3="5.51973"
                           yFract="0.76212795"
                           z3="5.55832"
                           zFract="0.76745621"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47171"
                           xFract="0.75549767"
                           y3="3.66459"
                           yFract="0.50598244"
                           z3="5.50575"
                           zFract="0.76019769"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.25687"
                           xFract="0.72583398"
                           y3="5.38566"
                           yFract="0.74361645"
                           z3="3.48257"
                           zFract="0.48085032"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s4;s4s6;s2s3s6s7;s2;;s2s8;s9s11;s10;s5;s4s6s8s14;s5s11s14;s7;s3s8s11;s1s18;s17;s16;s7s8s15s17s20;s17s20s22;s13s18s19s22s23;s4s15s20s22;s11s12s21;s10s18s24s26;s25;s8s11s15s22s24s27;s15s21s25s28s29;s13s20s22s24s25s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.872">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23344"
                           xFract="0.99874574"
                           y3="0.04292"
                           yFract="0.00592611"
                           z3="0.09186"
                           zFract="0.01268342"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.16318"
                           xFract="0.02253082"
                           y3="1.84332"
                           yFract="0.25451348"
                           z3="1.88673"
                           zFract="0.26050725"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.62779"
                           xFract="0.22475452"
                           y3="0.01062"
                           yFract="0.00146634"
                           z3="1.87333"
                           zFract="0.25865706"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64619"
                           xFract="0.22729507"
                           y3="1.99271"
                           yFract="0.27514027"
                           z3="7.19334"
                           zFract="0.993209"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0053"
                           xFract="0.00073179"
                           y3="7.20193"
                           yFract="0.99439505"
                           z3="3.61207"
                           zFract="0.49873083"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04316"
                           xFract="0.00595925"
                           y3="1.77076"
                           yFract="0.24449487"
                           z3="5.42069"
                           zFract="0.74845316"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.71915"
                           xFract="0.23736891"
                           y3="0.08275"
                           yFract="0.01142557"
                           z3="5.61542"
                           zFract="0.7753402"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.93243"
                           xFract="0.2668172"
                           y3="1.75907"
                           yFract="0.2428808"
                           z3="3.75405"
                           zFract="0.51833449"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0249"
                           xFract="0.00343803"
                           y3="3.57235"
                           yFract="0.49324655"
                           z3="0.03246"
                           zFract="0.00448186"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.10674"
                           xFract="0.98125184"
                           y3="5.27856"
                           yFract="0.72882879"
                           z3="1.73941"
                           zFract="0.24016627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.04987"
                           xFract="0.28303255"
                           y3="3.67914"
                           yFract="0.50799141"
                           z3="1.87688"
                           zFract="0.25914723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.77597"
                           xFract="0.24521424"
                           y3="5.36378"
                           yFract="0.74059541"
                           z3="0.02739"
                           zFract="0.00378183"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21706"
                           xFract="0.9964841"
                           y3="3.57325"
                           yFract="0.49337082"
                           z3="3.6523"
                           zFract="0.50428552"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01148"
                           xFract="0.00158508"
                           y3="5.41388"
                           yFract="0.74751288"
                           z3="5.45108"
                           zFract="0.75264921"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89442"
                           xFract="0.26156903"
                           y3="3.5875"
                           yFract="0.49533837"
                           z3="5.44236"
                           zFract="0.75144521"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65861"
                           xFract="0.22900994"
                           y3="5.47814"
                           yFract="0.75638548"
                           z3="3.53425"
                           zFract="0.48798596"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67735"
                           xFract="0.50774426"
                           y3="0.22252"
                           yFract="0.0307241"
                           z3="7.21376"
                           zFract="0.99602846"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53256"
                           xFract="0.48775261"
                           y3="1.69616"
                           yFract="0.2341946"
                           z3="1.84427"
                           zFract="0.25464465"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4634"
                           xFract="0.75435028"
                           y3="0.02754"
                           yFract="0.00380254"
                           z3="1.81906"
                           zFract="0.25116382"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41373"
                           xFract="0.74749217"
                           y3="1.71456"
                           yFract="0.23673515"
                           z3="7.2024"
                           zFract="0.99445994"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6395"
                           xFract="0.50251818"
                           y3="7.17064"
                           yFract="0.99007473"
                           z3="3.49336"
                           zFract="0.48234013"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70868"
                           xFract="0.5120701"
                           y3="1.76227"
                           yFract="0.24332263"
                           z3="5.40487"
                           zFract="0.74626884"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60885"
                           xFract="0.77443306"
                           y3="0.00755"
                           yFract="0.00104245"
                           z3="5.37274"
                           zFract="0.74183254"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4169"
                           xFract="0.74792987"
                           y3="1.86291"
                           yFract="0.25721834"
                           z3="3.59598"
                           zFract="0.49650923"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61967"
                           xFract="0.49978019"
                           y3="3.61471"
                           yFract="0.49909534"
                           z3="7.18751"
                           zFract="0.99240403"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61592"
                           xFract="0.49926241"
                           y3="5.50825"
                           yFract="0.76054287"
                           z3="1.58761"
                           zFract="0.21920673"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30378"
                           xFract="0.732311"
                           y3="3.50702"
                           yFract="0.48422622"
                           z3="1.71203"
                           zFract="0.23638582"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53435"
                           xFract="0.76414659"
                           y3="5.45489"
                           yFract="0.75317527"
                           z3="7.20795"
                           zFract="0.99522625"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67234"
                           xFract="0.50705251"
                           y3="3.63169"
                           yFract="0.50143983"
                           z3="3.72965"
                           zFract="0.5149655"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58445"
                           xFract="0.49491724"
                           y3="5.51945"
                           yFract="0.76208929"
                           z3="5.55965"
                           zFract="0.76763984"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47823"
                           xFract="0.75639791"
                           y3="3.66474"
                           yFract="0.50600316"
                           z3="5.50838"
                           zFract="0.76056082"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.25847"
                           xFract="0.72605489"
                           y3="5.37974"
                           yFract="0.74279906"
                           z3="3.48006"
                           zFract="0.48050376"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s4;s4s6;s2s3s6s7;s2;;s2s8;s9s11;s10;s5;s4s6s8s14;s5s11s14;s7;s3s8s11;s1s18;s17;s16;s7s8s15s17s20;s17s20s22;s13s18s19s22s23;s4s15s20s22;s11s12s21;s10s18s24s26;s25;s8s11s15s22s24s27;s15s21s25s28s29;s13s20s22s24s25s28s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.873">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23031"
                           xFract="0.99831357"
                           y3="0.04189"
                           yFract="0.0057839"
                           z3="0.08905"
                           zFract="0.01229544"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1607"
                           xFract="0.0221884"
                           y3="1.83701"
                           yFract="0.25364224"
                           z3="1.89019"
                           zFract="0.26098498"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.63226"
                           xFract="0.22537171"
                           y3="0.00379"
                           yFract="0.0005233"
                           z3="1.87613"
                           zFract="0.25904367"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64377"
                           xFract="0.22696093"
                           y3="1.99169"
                           yFract="0.27499943"
                           z3="7.1903"
                           zFract="0.99278925"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00687"
                           xFract="0.00094856"
                           y3="7.20846"
                           yFract="0.99529667"
                           z3="3.61066"
                           zFract="0.49853615"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0425"
                           xFract="0.00586812"
                           y3="1.77067"
                           yFract="0.24448245"
                           z3="5.42036"
                           zFract="0.7484076"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72768"
                           xFract="0.23854667"
                           y3="0.09267"
                           yFract="0.01279526"
                           z3="5.61174"
                           zFract="0.77483209"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92809"
                           xFract="0.26621796"
                           y3="1.75233"
                           yFract="0.24195018"
                           z3="3.74949"
                           zFract="0.51770488"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02578"
                           xFract="0.00355953"
                           y3="3.58228"
                           yFract="0.49461762"
                           z3="0.03866"
                           zFract="0.00533792"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1139"
                           xFract="0.98224045"
                           y3="5.29075"
                           yFract="0.7305119"
                           z3="1.74073"
                           zFract="0.24034853"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.04619"
                           xFract="0.28252443"
                           y3="3.6795"
                           yFract="0.50804112"
                           z3="1.87096"
                           zFract="0.25832983"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78713"
                           xFract="0.24675514"
                           y3="5.34918"
                           yFract="0.73857953"
                           z3="0.02294"
                           zFract="0.0031674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2116"
                           xFract="0.99573022"
                           y3="3.58224"
                           yFract="0.4946121"
                           z3="3.64389"
                           zFract="0.50312433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00678"
                           xFract="0.00093614"
                           y3="5.41469"
                           yFract="0.74762472"
                           z3="5.45459"
                           zFract="0.75313385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90924"
                           xFract="0.26361528"
                           y3="3.58486"
                           yFract="0.49497385"
                           z3="5.45077"
                           zFract="0.75260641"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6748"
                           xFract="0.23124535"
                           y3="5.47886"
                           yFract="0.75648489"
                           z3="3.54533"
                           zFract="0.48951581"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66874"
                           xFract="0.50655545"
                           y3="0.21293"
                           yFract="0.02939997"
                           z3="7.20795"
                           zFract="0.99522625"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52667"
                           xFract="0.48693936"
                           y3="1.70731"
                           yFract="0.23573412"
                           z3="1.85474"
                           zFract="0.25609028"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.46092"
                           xFract="0.75400786"
                           y3="0.01809"
                           yFract="0.00249775"
                           z3="1.8254"
                           zFract="0.25203921"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40705"
                           xFract="0.74656984"
                           y3="1.72264"
                           yFract="0.23785078"
                           z3="7.20519"
                           zFract="0.99484517"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63738"
                           xFract="0.50222547"
                           y3="7.17331"
                           yFract="0.99044339"
                           z3="3.48817"
                           zFract="0.48162353"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69835"
                           xFract="0.5106438"
                           y3="1.76278"
                           yFract="0.24339305"
                           z3="5.39877"
                           zFract="0.74542659"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.6077"
                           xFract="0.77427427"
                           y3="7.23872"
                           yFract="0.99947477"
                           z3="5.37614"
                           zFract="0.74230199"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42333"
                           xFract="0.74881768"
                           y3="1.87111"
                           yFract="0.25835054"
                           z3="3.59436"
                           zFract="0.49628555"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60691"
                           xFract="0.49801837"
                           y3="3.61232"
                           yFract="0.49876535"
                           z3="7.18818"
                           zFract="0.99249654"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61865"
                           xFract="0.49963935"
                           y3="5.4970"
                           yFract="0.75898955"
                           z3="1.58712"
                           zFract="0.21913907"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30514"
                           xFract="0.73249878"
                           y3="3.51983"
                           yFract="0.48599494"
                           z3="1.71392"
                           zFract="0.23664678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53056"
                           xFract="0.76362329"
                           y3="5.45118"
                           yFract="0.75266302"
                           z3="7.20632"
                           zFract="0.99500119"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67551"
                           xFract="0.50749021"
                           y3="3.63173"
                           yFract="0.50144535"
                           z3="3.72184"
                           zFract="0.51388715"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57767"
                           xFract="0.4939811"
                           y3="5.51941"
                           yFract="0.76208377"
                           z3="5.56019"
                           zFract="0.7677144"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48443"
                           xFract="0.75725396"
                           y3="3.6646"
                           yFract="0.50598383"
                           z3="5.51048"
                           zFract="0.76085078"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26126"
                           xFract="0.72644012"
                           y3="5.37402"
                           yFract="0.74200928"
                           z3="3.47834"
                           zFract="0.48026627"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;s4;s4s6;s2s3s6s7;s2;;s2;s9s11;s10;s5;s4s6s8s14;s5s11s14;s7;s3s8s11;s1s18;s17;s16;s7s8s15s17s20;;s13s18s19s22;s4s15s20s22;s11s12s21;s10s18s24s26;s23s25;s8s11s15s18s22s24s27;s15s21s23s25s28s29;s13s20s22s24s25s28s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.874">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22727"
                           xFract="0.99789383"
                           y3="0.04061"
                           yFract="0.00560716"
                           z3="0.08605"
                           zFract="0.01188122"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.15715"
                           xFract="0.02169824"
                           y3="1.83157"
                           yFract="0.25289112"
                           z3="1.89365"
                           zFract="0.26146272"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.63815"
                           xFract="0.22618496"
                           y3="7.23911"
                           yFract="0.99952862"
                           z3="1.8779"
                           zFract="0.25928806"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64343"
                           xFract="0.22691399"
                           y3="1.9891"
                           yFract="0.27464182"
                           z3="7.18834"
                           zFract="0.99251863"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00786"
                           xFract="0.00108526"
                           y3="7.21505"
                           yFract="0.99620657"
                           z3="3.60947"
                           zFract="0.49837184"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04099"
                           xFract="0.00565963"
                           y3="1.77143"
                           yFract="0.24458738"
                           z3="5.41964"
                           zFract="0.74830819"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73682"
                           xFract="0.23980866"
                           y3="0.10127"
                           yFract="0.01398269"
                           z3="5.60736"
                           zFract="0.77422733"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.92314"
                           xFract="0.2655345"
                           y3="1.74599"
                           yFract="0.2410748"
                           z3="3.74441"
                           zFract="0.51700346"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02565"
                           xFract="0.00354158"
                           y3="3.59246"
                           yFract="0.49602321"
                           z3="0.04454"
                           zFract="0.00614979"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12167"
                           xFract="0.98331328"
                           y3="5.3031"
                           yFract="0.73221711"
                           z3="1.74293"
                           zFract="0.24065229"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.04127"
                           xFract="0.28184511"
                           y3="3.67936"
                           yFract="0.50802179"
                           z3="1.86535"
                           zFract="0.25755524"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7976"
                           xFract="0.24820077"
                           y3="5.33567"
                           yFract="0.73671416"
                           z3="0.01848"
                           zFract="0.0025516"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20658"
                           xFract="0.99503709"
                           y3="3.59142"
                           yFract="0.49587961"
                           z3="3.63557"
                           zFract="0.50197555"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00266"
                           xFract="0.00036728"
                           y3="5.41536"
                           yFract="0.74771723"
                           z3="5.45766"
                           zFract="0.75355774"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.92292"
                           xFract="0.26550413"
                           y3="3.58307"
                           yFract="0.4947267"
                           z3="5.45811"
                           zFract="0.75361987"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.69167"
                           xFract="0.23357465"
                           y3="5.47896"
                           yFract="0.7564987"
                           z3="3.55691"
                           zFract="0.4911147"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65931"
                           xFract="0.50525342"
                           y3="0.20183"
                           yFract="0.02786736"
                           z3="7.20253"
                           zFract="0.99447789"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52118"
                           xFract="0.48618134"
                           y3="1.71888"
                           yFract="0.23733163"
                           z3="1.86463"
                           zFract="0.25745583"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4586"
                           xFract="0.75368753"
                           y3="0.00901"
                           yFract="0.00124404"
                           z3="1.83148"
                           zFract="0.25287869"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40153"
                           xFract="0.74580768"
                           y3="1.7317"
                           yFract="0.23910173"
                           z3="7.20825"
                           zFract="0.99526767"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63492"
                           xFract="0.50188581"
                           y3="7.17582"
                           yFract="0.99078995"
                           z3="3.48426"
                           zFract="0.48108367"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6883"
                           xFract="0.50925617"
                           y3="1.76341"
                           yFract="0.24348004"
                           z3="5.39273"
                           zFract="0.74459263"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60521"
                           xFract="0.77393047"
                           y3="7.22733"
                           yFract="0.99790211"
                           z3="5.37944"
                           zFract="0.74275764"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42984"
                           xFract="0.74971654"
                           y3="1.8786"
                           yFract="0.25938471"
                           z3="3.59286"
                           zFract="0.49607844"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59488"
                           xFract="0.49635735"
                           y3="3.60952"
                           yFract="0.49837874"
                           z3="7.18887"
                           zFract="0.99259181"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62158"
                           xFract="0.50004391"
                           y3="5.48638"
                           yFract="0.75752321"
                           z3="1.58736"
                           zFract="0.21917221"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.30688"
                           xFract="0.73273903"
                           y3="3.53248"
                           yFract="0.48774157"
                           z3="1.71608"
                           zFract="0.23694502"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52593"
                           xFract="0.76298401"
                           y3="5.44774"
                           yFract="0.75218805"
                           z3="7.20468"
                           zFract="0.99477475"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67814"
                           xFract="0.50785334"
                           y3="3.63185"
                           yFract="0.50146192"
                           z3="3.71395"
                           zFract="0.51279775"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57132"
                           xFract="0.49310434"
                           y3="5.51959"
                           yFract="0.76210862"
                           z3="5.5599"
                           zFract="0.76767436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49022"
                           xFract="0.75805341"
                           y3="3.66414"
                           yFract="0.50592031"
                           z3="5.51204"
                           zFract="0.76106617"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.26518"
                           xFract="0.72698137"
                           y3="5.3686"
                           yFract="0.74126092"
                           z3="3.47747"
                           zFract="0.48014615"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s4s6;s2s6s7;s2;;s2;s3s9s11;s10;s5;s4s6s8s14;s3s5s11s14;s7;s8s11;s1s18;s17;s3s16;s7s8s15s17s20;;s13s18s19s22;s4s15s20s22;s3s11s12s21;s10s18s24s26;s23s25;s8s11s15s18s22s24s27;s15s21s23s25s28s29;s13s20s22s24s25s28s29s30;s10s13s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.875">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22438"
                           xFract="0.9974948"
                           y3="0.03909"
                           yFract="0.00539729"
                           z3="0.08287"
                           zFract="0.01144214"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1526"
                           xFract="0.02107"
                           y3="1.82697"
                           yFract="0.25225598"
                           z3="1.89703"
                           zFract="0.2619294"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.64535"
                           xFract="0.22717909"
                           y3="7.23159"
                           yFract="0.99849031"
                           z3="1.87862"
                           zFract="0.25938747"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64499"
                           xFract="0.22712938"
                           y3="1.9850"
                           yFract="0.27407572"
                           z3="7.18749"
                           zFract="0.99240127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00834"
                           xFract="0.00115153"
                           y3="7.22156"
                           yFract="0.99710543"
                           z3="3.60854"
                           zFract="0.49824343"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03865"
                           xFract="0.00533654"
                           y3="1.77301"
                           yFract="0.24480554"
                           z3="5.41856"
                           zFract="0.74815907"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7464"
                           xFract="0.24113141"
                           y3="0.10846"
                           yFract="0.01497544"
                           z3="5.60235"
                           zFract="0.77353558"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.9176"
                           xFract="0.26476957"
                           y3="1.74016"
                           yFract="0.24026983"
                           z3="3.73887"
                           zFract="0.51623854"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0246"
                           xFract="0.00339661"
                           y3="3.60272"
                           yFract="0.49743984"
                           z3="0.05006"
                           zFract="0.00691196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.12999"
                           xFract="0.98446205"
                           y3="5.31556"
                           yFract="0.73393751"
                           z3="1.74596"
                           zFract="0.24107065"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.03509"
                           xFract="0.28099182"
                           y3="3.67874"
                           yFract="0.50793618"
                           z3="1.86017"
                           zFract="0.25684002"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80726"
                           xFract="0.24953455"
                           y3="5.32343"
                           yFract="0.73502414"
                           z3="0.01404"
                           zFract="0.00193855"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20206"
                           xFract="0.994413"
                           y3="3.60075"
                           yFract="0.49716784"
                           z3="3.62742"
                           zFract="0.50085026"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24175"
                           xFract="0.99989313"
                           y3="5.41589"
                           yFract="0.74779041"
                           z3="5.46025"
                           zFract="0.75391535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.93529"
                           xFract="0.26721209"
                           y3="3.58209"
                           yFract="0.49459139"
                           z3="5.46421"
                           zFract="0.75446212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70903"
                           xFract="0.2359716"
                           y3="5.47847"
                           yFract="0.75643105"
                           z3="3.56891"
                           zFract="0.49277158"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64925"
                           xFract="0.5038644"
                           y3="0.1895"
                           yFract="0.02616491"
                           z3="7.19764"
                           zFract="0.99380271"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51617"
                           xFract="0.48548959"
                           y3="1.73071"
                           yFract="0.23896503"
                           z3="1.87377"
                           zFract="0.25871782"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45641"
                           xFract="0.75338515"
                           y3="0.00041"
                           yFract="0.00005661"
                           z3="1.83721"
                           zFract="0.25366985"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39708"
                           xFract="0.74519325"
                           y3="1.74152"
                           yFract="0.24045761"
                           z3="7.21154"
                           zFract="0.99572193"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63222"
                           xFract="0.50151301"
                           y3="7.17812"
                           yFract="0.99110752"
                           z3="3.48161"
                           zFract="0.48071777"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67871"
                           xFract="0.50793204"
                           y3="1.76412"
                           yFract="0.24357807"
                           z3="5.38681"
                           zFract="0.74377524"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.60139"
                           xFract="0.77340303"
                           y3="7.21607"
                           yFract="0.99634741"
                           z3="5.38261"
                           zFract="0.74319533"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43635"
                           xFract="0.75061539"
                           y3="1.88531"
                           yFract="0.26031118"
                           z3="3.5915"
                           zFract="0.49589066"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58383"
                           xFract="0.49483164"
                           y3="3.6063"
                           yFract="0.49793415"
                           z3="7.18962"
                           zFract="0.99269536"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62468"
                           xFract="0.50047193"
                           y3="5.47647"
                           yFract="0.7561549"
                           z3="1.58835"
                           zFract="0.2193089"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3090"
                           xFract="0.73303174"
                           y3="3.54485"
                           yFract="0.48944953"
                           z3="1.71844"
                           zFract="0.23727087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52052"
                           xFract="0.76223703"
                           y3="5.4446"
                           yFract="0.7517545"
                           z3="7.2031"
                           zFract="0.99455659"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6802"
                           xFract="0.50813777"
                           y3="3.63202"
                           yFract="0.50148539"
                           z3="3.70606"
                           zFract="0.51170835"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5655"
                           xFract="0.49230075"
                           y3="5.51998"
                           yFract="0.76216247"
                           z3="5.55874"
                           zFract="0.7675142"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49552"
                           xFract="0.7587852"
                           y3="3.66335"
                           yFract="0.50581123"
                           z3="5.51307"
                           zFract="0.76120839"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.27018"
                           xFract="0.72767173"
                           y3="5.36355"
                           yFract="0.74056365"
                           z3="3.47746"
                           zFract="0.48014477"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s4s6;s2s6s7;s2;;s2;s3s9s11;s10;s13;s4s6s8;s3s5s11;s7;s8s11;s1s18;s17;s3s16;s7s8s15s17s20;s14;s13s18s19s22;s4s15s20s22;s3s11s12s21;s10s13s18s24s26;s14s23s25;s8s11s15s18s22s24s27;s15s21s23s25s28s29;s13s14s20s22s24s25s28s29s30;s10s13s21s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.876">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22167"
                           xFract="0.99712062"
                           y3="0.03738"
                           yFract="0.00516118"
                           z3="0.07956"
                           zFract="0.01098512"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14714"
                           xFract="0.02031612"
                           y3="1.8232"
                           yFract="0.25173544"
                           z3="1.90022"
                           zFract="0.26236986"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.65375"
                           xFract="0.22833891"
                           y3="7.22383"
                           yFract="0.99741886"
                           z3="1.87827"
                           zFract="0.25933915"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.64827"
                           xFract="0.22758226"
                           y3="1.97949"
                           yFract="0.27331494"
                           z3="7.18776"
                           zFract="0.99243855"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00832"
                           xFract="0.00114877"
                           y3="7.22789"
                           yFract="0.99797943"
                           z3="3.60792"
                           zFract="0.49815782"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03552"
                           xFract="0.00490437"
                           y3="1.7754"
                           yFract="0.24513554"
                           z3="5.41717"
                           zFract="0.74796715"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75625"
                           xFract="0.24249143"
                           y3="0.11419"
                           yFract="0.0157666"
                           z3="5.59676"
                           zFract="0.77276375"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.91147"
                           xFract="0.26392318"
                           y3="1.73494"
                           yFract="0.23954909"
                           z3="3.73293"
                           zFract="0.51541838"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02271"
                           xFract="0.00313565"
                           y3="3.6129"
                           yFract="0.49884543"
                           z3="0.05522"
                           zFract="0.00762441"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.13882"
                           xFract="0.98568123"
                           y3="5.32809"
                           yFract="0.73566757"
                           z3="1.74975"
                           zFract="0.24159395"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.02763"
                           xFract="0.27996179"
                           y3="3.67767"
                           yFract="0.50778845"
                           z3="1.85549"
                           zFract="0.25619384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81599"
                           xFract="0.25073994"
                           y3="5.31262"
                           yFract="0.73353157"
                           z3="0.00966"
                           zFract="0.00133379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19814"
                           xFract="0.99387175"
                           y3="3.61016"
                           yFract="0.49846711"
                           z3="3.6195"
                           zFract="0.49975671"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23907"
                           xFract="0.99952309"
                           y3="5.4163"
                           yFract="0.74784702"
                           z3="5.46234"
                           zFract="0.75420392"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94621"
                           xFract="0.26871986"
                           y3="3.58188"
                           yFract="0.49456239"
                           z3="5.46893"
                           zFract="0.75511382"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72672"
                           xFract="0.23841412"
                           y3="5.47744"
                           yFract="0.75628883"
                           z3="3.58127"
                           zFract="0.49447817"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63879"
                           xFract="0.50242015"
                           y3="0.1762"
                           yFract="0.02432854"
                           z3="7.19339"
                           zFract="0.9932159"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51174"
                           xFract="0.48487792"
                           y3="1.74265"
                           yFract="0.24061363"
                           z3="1.88205"
                           zFract="0.25986107"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45433"
                           xFract="0.75309795"
                           y3="7.23492"
                           yFract="0.99895009"
                           z3="1.8425"
                           zFract="0.25440026"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39358"
                           xFract="0.74470999"
                           y3="1.75191"
                           yFract="0.24189219"
                           z3="7.21506"
                           zFract="0.99620795"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62937"
                           xFract="0.5011195"
                           y3="7.18018"
                           yFract="0.99139195"
                           z3="3.48022"
                           zFract="0.48052585"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66973"
                           xFract="0.50669214"
                           y3="1.76487"
                           yFract="0.24368162"
                           z3="5.38109"
                           zFract="0.74298546"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5963"
                           xFract="0.77270024"
                           y3="7.20509"
                           yFract="0.99483136"
                           z3="5.38562"
                           zFract="0.74361093"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44279"
                           xFract="0.75150459"
                           y3="1.8912"
                           yFract="0.26112444"
                           z3="3.5903"
                           zFract="0.49572497"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57396"
                           xFract="0.49346885"
                           y3="3.60262"
                           yFract="0.49742604"
                           z3="7.19045"
                           zFract="0.99280997"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62791"
                           xFract="0.50091791"
                           y3="5.46733"
                           yFract="0.75489291"
                           z3="1.59009"
                           zFract="0.21954915"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31147"
                           xFract="0.73337279"
                           y3="3.55685"
                           yFract="0.49110642"
                           z3="1.72093"
                           zFract="0.23761468"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51439"
                           xFract="0.76139064"
                           y3="5.44178"
                           yFract="0.75136513"
                           z3="7.20163"
                           zFract="0.99435363"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68166"
                           xFract="0.50833936"
                           y3="3.63222"
                           yFract="0.50151301"
                           z3="3.69823"
                           zFract="0.51062723"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56027"
                           xFract="0.49157863"
                           y3="5.52053"
                           yFract="0.76223841"
                           z3="5.55669"
                           zFract="0.76723115"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50025"
                           xFract="0.75943828"
                           y3="3.66222"
                           yFract="0.50565521"
                           z3="5.51356"
                           zFract="0.76127604"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.27617"
                           xFract="0.72849879"
                           y3="5.35896"
                           yFract="0.73992989"
                           z3="3.47833"
                           zFract="0.48026489"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s4s6;s2s6s7;s2;;s2;s3s9s11;s10;s13;s4s6s8;s3s5s11s15;s4s7;s8s11;s10;s17;s3s16s19;s7s8s15s17s20;s14;s13s18s22;s4s15s20s22;s3s11s12s19s21;s10s13s18s24s26;s14s23s25;s8s11s15s18s22s24s27;s15s21s23s25s28s29;s13s14s20s22s24s25s28s29s30;s10s13s19s21s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.877">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21916"
                           xFract="0.99677405"
                           y3="0.03552"
                           yFract="0.00490437"
                           z3="0.07615"
                           zFract="0.01051429"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.14086"
                           xFract="0.01944902"
                           y3="1.82021"
                           yFract="0.25132261"
                           z3="1.90314"
                           zFract="0.26277303"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.66321"
                           xFract="0.22964508"
                           y3="7.21591"
                           yFract="0.99632531"
                           z3="1.87685"
                           zFract="0.25914308"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65304"
                           xFract="0.22824087"
                           y3="1.97269"
                           yFract="0.27237604"
                           z3="7.18915"
                           zFract="0.99263047"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00788"
                           xFract="0.00108802"
                           y3="7.23393"
                           yFract="0.9988134"
                           z3="3.60761"
                           zFract="0.49811502"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03165"
                           xFract="0.00437002"
                           y3="1.77853"
                           yFract="0.24556771"
                           z3="5.41552"
                           zFract="0.74773932"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76619"
                           xFract="0.24386388"
                           y3="0.11846"
                           yFract="0.01635618"
                           z3="5.59063"
                           zFract="0.77191736"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.90477"
                           xFract="0.26299809"
                           y3="1.73041"
                           yFract="0.23892361"
                           z3="3.72664"
                           zFract="0.5145499"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02012"
                           xFract="0.00277804"
                           y3="3.62284"
                           yFract="0.50021788"
                           z3="0.06002"
                           zFract="0.00828717"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.14808"
                           xFract="0.98695979"
                           y3="5.34061"
                           yFract="0.73739624"
                           z3="1.75422"
                           zFract="0.24221114"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.01893"
                           xFract="0.27876055"
                           y3="3.67619"
                           yFract="0.5075841"
                           z3="1.85138"
                           zFract="0.25562635"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82372"
                           xFract="0.25180724"
                           y3="5.30335"
                           yFract="0.73225163"
                           z3="0.00537"
                           zFract="0.00074145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19487"
                           xFract="0.99342025"
                           y3="3.61963"
                           yFract="0.49977466"
                           z3="3.61187"
                           zFract="0.49870321"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23721"
                           xFract="0.99926628"
                           y3="5.41658"
                           yFract="0.74788568"
                           z3="5.46391"
                           zFract="0.7544207"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.95556"
                           xFract="0.27001084"
                           y3="3.58235"
                           yFract="0.49462729"
                           z3="5.47217"
                           zFract="0.75556118"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74455"
                           xFract="0.24087597"
                           y3="5.47588"
                           yFract="0.75607344"
                           z3="3.5939"
                           zFract="0.49622204"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62812"
                           xFract="0.50094691"
                           y3="0.16219"
                           yFract="0.02239413"
                           z3="7.18987"
                           zFract="0.99272988"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50798"
                           xFract="0.48435877"
                           y3="1.75455"
                           yFract="0.2422567"
                           z3="1.88936"
                           zFract="0.26087038"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45232"
                           xFract="0.75282043"
                           y3="7.22755"
                           yFract="0.99793249"
                           z3="1.84728"
                           zFract="0.25506025"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39093"
                           xFract="0.7443441"
                           y3="1.76267"
                           yFract="0.24337786"
                           z3="7.21876"
                           zFract="0.99671882"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62644"
                           xFract="0.50071494"
                           y3="7.18199"
                           yFract="0.99164186"
                           z3="3.48005"
                           zFract="0.48050238"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66148"
                           xFract="0.50555304"
                           y3="1.76563"
                           yFract="0.24378656"
                           z3="5.37561"
                           zFract="0.74222881"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.58999"
                           xFract="0.77182899"
                           y3="7.19454"
                           yFract="0.99337469"
                           z3="5.38844"
                           zFract="0.7440003"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44908"
                           xFract="0.75237307"
                           y3="1.89623"
                           yFract="0.26181895"
                           z3="3.58929"
                           zFract="0.49558552"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56544"
                           xFract="0.49229247"
                           y3="3.59848"
                           yFract="0.49685441"
                           z3="7.19142"
                           zFract="0.9929439"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63122"
                           xFract="0.50137494"
                           y3="5.45899"
                           yFract="0.75374138"
                           z3="1.5926"
                           zFract="0.21989572"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31429"
                           xFract="0.73376215"
                           y3="3.56841"
                           yFract="0.49270254"
                           z3="1.7235"
                           zFract="0.23796953"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50764"
                           xFract="0.76045865"
                           y3="5.4393"
                           yFract="0.75102271"
                           z3="7.20033"
                           zFract="0.99417413"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68252"
                           xFract="0.5084581"
                           y3="3.63244"
                           yFract="0.50154338"
                           z3="3.69054"
                           zFract="0.50956545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55571"
                           xFract="0.49094901"
                           y3="5.52121"
                           yFract="0.7623323"
                           z3="5.55372"
                           zFract="0.76682107"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50436"
                           xFract="0.76000577"
                           y3="3.66076"
                           yFract="0.50545362"
                           z3="5.51353"
                           zFract="0.7612719"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28306"
                           xFract="0.72945012"
                           y3="5.3549"
                           yFract="0.73936931"
                           z3="3.4801"
                           zFract="0.48050928"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s4s6;s2s6s7;s2;;s2s9;s3s9s11;s10;s13;s4s6s8;s3s5s11s15;s4s7;s8s11;s10;s17;s3s16s19;s7s8s15s17s20;s14;s13s18s22;s4s15s20s22;s3s11s12s19s21;s10s13s18s24s26;s14s23s25;s8s11s15s16s18s22s24s27;s15s16s21s23s25s28s29;s13s14s20s22s24s25s28s29;s10s13s19s21s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.878">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21688"
                           xFract="0.99645925"
                           y3="0.03353"
                           yFract="0.0046296"
                           z3="0.07264"
                           zFract="0.01002965"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.13387"
                           xFract="0.01848389"
                           y3="1.81794"
                           yFract="0.25100918"
                           z3="1.9057"
                           zFract="0.2631265"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.67357"
                           xFract="0.23107552"
                           y3="7.2079"
                           yFract="0.99521935"
                           z3="1.87441"
                           zFract="0.25880618"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.65909"
                           xFract="0.22907622"
                           y3="1.96475"
                           yFract="0.27127974"
                           z3="7.19161"
                           zFract="0.99297013"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00708"
                           xFract="0.00097756"
                           y3="7.23958"
                           yFract="0.99959351"
                           z3="3.60765"
                           zFract="0.49812054"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02712"
                           xFract="0.00374455"
                           y3="1.78233"
                           yFract="0.24609238"
                           z3="5.41367"
                           zFract="0.74748389"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77604"
                           xFract="0.2452239"
                           y3="0.12126"
                           yFract="0.01674278"
                           z3="5.58399"
                           zFract="0.77100055"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89752"
                           xFract="0.26199706"
                           y3="1.72662"
                           yFract="0.23840031"
                           z3="3.72007"
                           zFract="0.51364276"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01695"
                           xFract="0.00234034"
                           y3="3.63238"
                           yFract="0.5015351"
                           z3="0.06444"
                           zFract="0.00889745"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.15772"
                           xFract="0.98829082"
                           y3="5.35309"
                           yFract="0.7391194"
                           z3="1.75928"
                           zFract="0.24290979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="2.00902"
                           xFract="0.27739225"
                           y3="3.67437"
                           yFract="0.5073328"
                           z3="1.84788"
                           zFract="0.2551431"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83037"
                           xFract="0.25272543"
                           y3="5.29572"
                           yFract="0.73119813"
                           z3="0.0012"
                           zFract="0.00016569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19229"
                           xFract="0.99306402"
                           y3="3.6291"
                           yFract="0.50108222"
                           z3="3.60457"
                           zFract="0.49769528"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23621"
                           xFract="0.9991282"
                           y3="5.41675"
                           yFract="0.74790915"
                           z3="5.46496"
                           zFract="0.75456567"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.96325"
                           xFract="0.27107263"
                           y3="3.58341"
                           yFract="0.49477365"
                           z3="5.47388"
                           zFract="0.75579729"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76236"
                           xFract="0.24333506"
                           y3="5.47387"
                           yFract="0.75579591"
                           z3="3.60672"
                           zFract="0.49799214"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61743"
                           xFract="0.4994709"
                           y3="0.14772"
                           yFract="0.0203962"
                           z3="7.18715"
                           zFract="0.99235432"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50494"
                           xFract="0.48393902"
                           y3="1.76627"
                           yFract="0.24387493"
                           z3="1.89563"
                           zFract="0.2617361"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45038"
                           xFract="0.75255256"
                           y3="7.22091"
                           yFract="0.99701568"
                           z3="1.85148"
                           zFract="0.25564016"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3890"
                           xFract="0.74407762"
                           y3="1.77359"
                           yFract="0.24488562"
                           z3="7.22262"
                           zFract="0.99725179"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62353"
                           xFract="0.50031315"
                           y3="7.18355"
                           yFract="0.99185726"
                           z3="3.48105"
                           zFract="0.48064045"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65409"
                           xFract="0.50453267"
                           y3="1.76639"
                           yFract="0.24389149"
                           z3="5.37044"
                           zFract="0.74151497"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.58255"
                           xFract="0.77080173"
                           y3="7.18453"
                           yFract="0.99199257"
                           z3="5.39105"
                           zFract="0.74436067"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45516"
                           xFract="0.75321255"
                           y3="1.90037"
                           yFract="0.26239057"
                           z3="3.58847"
                           zFract="0.4954723"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55842"
                           xFract="0.49132319"
                           y3="3.59388"
                           yFract="0.49621927"
                           z3="7.19254"
                           zFract="0.99309854"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63459"
                           xFract="0.50184024"
                           y3="5.45149"
                           yFract="0.75270582"
                           z3="1.59588"
                           zFract="0.2203486"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.31744"
                           xFract="0.73419708"
                           y3="3.57944"
                           yFract="0.49422549"
                           z3="1.72608"
                           zFract="0.23832575"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50034"
                           xFract="0.75945071"
                           y3="5.43715"
                           yFract="0.75072585"
                           z3="7.19923"
                           zFract="0.99402225"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68277"
                           xFract="0.50849262"
                           y3="3.63267"
                           yFract="0.50157514"
                           z3="3.68304"
                           zFract="0.5085299"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55187"
                           xFract="0.49041881"
                           y3="5.52195"
                           yFract="0.76243448"
                           z3="5.54984"
                           zFract="0.76628534"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50779"
                           xFract="0.76047936"
                           y3="3.65898"
                           yFract="0.50520785"
                           z3="5.51298"
                           zFract="0.76119596"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29077"
                           xFract="0.73051467"
                           y3="5.35141"
                           yFract="0.73888744"
                           z3="3.48276"
                           zFract="0.48087656"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4;s4s6;s2s6s7;s2;;s2s9;s3s9s11;s10;s13;s4s6s8;s3s5s11s15;s4s7;s8s11;s10;s17;s3s16s19;s7s8s15s17s20;s14;s13s18s22;s4s15s20s22;s3s11s12s19s21;s10s13s18s24s26;s14s23s25;s8s11s15s16s18s22s24s27;s15s16s21s23s25s28s29;s13s14s20s22s24s25s28s29;s10s13s19s21s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.879">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21484"
                           xFract="0.99617758"
                           y3="0.03146"
                           yFract="0.00434379"
                           z3="0.06906"
                           zFract="0.00953535"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.12626"
                           xFract="0.01743315"
                           y3="1.81633"
                           yFract="0.25078688"
                           z3="1.90783"
                           zFract="0.2634206"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.68471"
                           xFract="0.23261366"
                           y3="7.1999"
                           yFract="0.99411476"
                           z3="1.87099"
                           zFract="0.25833397"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66619"
                           xFract="0.23005654"
                           y3="1.9558"
                           yFract="0.27004398"
                           z3="7.19506"
                           zFract="0.99344648"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00597"
                           xFract="0.0008243"
                           y3="0.00226"
                           yFract="0.00031205"
                           z3="3.60804"
                           zFract="0.49817439"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02203"
                           xFract="0.00304176"
                           y3="1.78673"
                           yFract="0.24669991"
                           z3="5.4117"
                           zFract="0.74721188"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78565"
                           xFract="0.24655079"
                           y3="0.12265"
                           yFract="0.0169347"
                           z3="5.57688"
                           zFract="0.77001885"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88976"
                           xFract="0.26092561"
                           y3="1.72361"
                           yFract="0.23798471"
                           z3="3.71327"
                           zFract="0.51270386"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01332"
                           xFract="0.00183914"
                           y3="3.6414"
                           yFract="0.50278052"
                           z3="0.06848"
                           zFract="0.00945527"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16768"
                           xFract="0.98966603"
                           y3="5.36547"
                           yFract="0.74082875"
                           z3="1.76486"
                           zFract="0.24368024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.99793"
                           xFract="0.27586101"
                           y3="3.67227"
                           yFract="0.50704285"
                           z3="1.84503"
                           zFract="0.25474959"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83592"
                           xFract="0.25349174"
                           y3="5.28978"
                           yFract="0.73037797"
                           z3="7.23972"
                           zFract="0.99961284"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19045"
                           xFract="0.99280997"
                           y3="3.63852"
                           yFract="0.50238287"
                           z3="3.59764"
                           zFract="0.49673843"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23606"
                           xFract="0.99910749"
                           y3="5.41683"
                           yFract="0.7479202"
                           z3="5.46551"
                           zFract="0.75464161"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9692"
                           xFract="0.27189416"
                           y3="3.58497"
                           yFract="0.49498904"
                           z3="5.47405"
                           zFract="0.75582076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78001"
                           xFract="0.24577205"
                           y3="5.47143"
                           yFract="0.75545901"
                           z3="3.61963"
                           zFract="0.49977466"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6069"
                           xFract="0.49801699"
                           y3="0.13301"
                           yFract="0.01836514"
                           z3="7.1853"
                           zFract="0.99209889"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50266"
                           xFract="0.48362422"
                           y3="1.77769"
                           yFract="0.24545172"
                           z3="1.90082"
                           zFract="0.2624527"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44846"
                           xFract="0.75228746"
                           y3="7.21503"
                           yFract="0.99620381"
                           z3="1.85508"
                           zFract="0.25613723"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38768"
                           xFract="0.74389536"
                           y3="1.7845"
                           yFract="0.246392"
                           z3="7.22663"
                           zFract="0.99780546"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62071"
                           xFract="0.49992378"
                           y3="7.18485"
                           yFract="0.99203675"
                           z3="3.48317"
                           zFract="0.48093317"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64761"
                           xFract="0.50363796"
                           y3="1.76712"
                           yFract="0.24399229"
                           z3="5.36559"
                           zFract="0.74084532"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.57406"
                           xFract="0.76962948"
                           y3="7.17517"
                           yFract="0.9907002"
                           z3="5.39343"
                           zFract="0.74468928"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46095"
                           xFract="0.754012"
                           y3="1.90363"
                           yFract="0.26284069"
                           z3="3.58785"
                           zFract="0.49538669"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55298"
                           xFract="0.49057207"
                           y3="3.58884"
                           yFract="0.49552338"
                           z3="7.19386"
                           zFract="0.9932808"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63794"
                           xFract="0.50230279"
                           y3="5.4448"
                           yFract="0.75178211"
                           z3="1.59991"
                           zFract="0.22090503"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3209"
                           xFract="0.73467482"
                           y3="3.58989"
                           yFract="0.49566836"
                           z3="1.72863"
                           zFract="0.23867784"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49259"
                           xFract="0.75838064"
                           y3="5.43535"
                           yFract="0.75047732"
                           z3="7.19836"
                           zFract="0.99390213"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68243"
                           xFract="0.50844567"
                           y3="3.6329"
                           yFract="0.5016069"
                           z3="3.67576"
                           zFract="0.50752472"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54881"
                           xFract="0.48999631"
                           y3="5.52272"
                           yFract="0.76254079"
                           z3="5.54507"
                           zFract="0.76562673"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51053"
                           xFract="0.76085768"
                           y3="3.6569"
                           yFract="0.50492066"
                           z3="5.51194"
                           zFract="0.76105236"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29919"
                           xFract="0.73167724"
                           y3="5.34854"
                           yFract="0.73849117"
                           z3="3.48631"
                           zFract="0.48136672"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4s5;s4s5s6;s2s5s6s7;s2;;s2s9;;s10;s13;s4s6s8s12;s3s11s15;s4s7;s8s11;s10;s17;s3s16s19;s7s8s15s17s20;s14;s13s18s22;s4s12s15s20s22;s3s11s19s21;s10s13s18s24s26;s14s23s25;s8s11s15s16s18s22s24s27;s12s15s16s21s23s25s28s29;s13s14s20s22s24s25s28s29;s10s13s19s21s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.880">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21305"
                           xFract="0.99593042"
                           y3="0.02933"
                           yFract="0.00404969"
                           z3="0.06541"
                           zFract="0.00903138"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.11814"
                           xFract="0.01631199"
                           y3="1.81531"
                           yFract="0.25064605"
                           z3="1.90945"
                           zFract="0.26364428"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69646"
                           xFract="0.23423602"
                           y3="7.19198"
                           yFract="0.99302122"
                           z3="1.86666"
                           zFract="0.25773612"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67414"
                           xFract="0.23115422"
                           y3="1.94601"
                           yFract="0.26869224"
                           z3="7.19942"
                           zFract="0.99404848"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00463"
                           xFract="0.00063928"
                           y3="0.00693"
                           yFract="0.00095685"
                           z3="3.60877"
                           zFract="0.49827519"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01648"
                           xFract="0.00227545"
                           y3="1.79166"
                           yFract="0.24738061"
                           z3="5.40967"
                           zFract="0.74693159"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79484"
                           xFract="0.24781968"
                           y3="0.12269"
                           yFract="0.01694023"
                           z3="5.56933"
                           zFract="0.7689764"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88154"
                           xFract="0.25979065"
                           y3="1.72141"
                           yFract="0.23768095"
                           z3="3.7063"
                           zFract="0.51174149"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00938"
                           xFract="0.00129513"
                           y3="3.64978"
                           yFract="0.50393758"
                           z3="0.07213"
                           zFract="0.00995924"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17787"
                           xFract="0.991073"
                           y3="5.37771"
                           yFract="0.74251877"
                           z3="1.77085"
                           zFract="0.2445073"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.98575"
                           xFract="0.27417928"
                           y3="3.66993"
                           yFract="0.50671976"
                           z3="1.84285"
                           zFract="0.25444859"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84035"
                           xFract="0.2541034"
                           y3="5.28554"
                           yFract="0.72979254"
                           z3="7.23591"
                           zFract="0.99908678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18938"
                           xFract="0.99266223"
                           y3="3.64785"
                           yFract="0.5036711"
                           z3="3.59112"
                           zFract="0.49583819"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23675"
                           xFract="0.99920276"
                           y3="5.41682"
                           yFract="0.74791882"
                           z3="5.46557"
                           zFract="0.7546499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.97339"
                           xFract="0.27247269"
                           y3="3.58694"
                           yFract="0.49526104"
                           z3="5.4727"
                           zFract="0.75563436"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79734"
                           xFract="0.24816487"
                           y3="5.46862"
                           yFract="0.75507102"
                           z3="3.63253"
                           zFract="0.50155581"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5967"
                           xFract="0.49660864"
                           y3="0.11827"
                           yFract="0.01632994"
                           z3="7.18436"
                           zFract="0.9919691"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5012"
                           xFract="0.48342263"
                           y3="1.78872"
                           yFract="0.24697467"
                           z3="1.90491"
                           zFract="0.26301742"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44656"
                           xFract="0.75202512"
                           y3="7.20995"
                           yFract="0.9955024"
                           z3="1.85803"
                           zFract="0.25654454"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38689"
                           xFract="0.74378628"
                           y3="1.79524"
                           yFract="0.24787491"
                           z3="7.23074"
                           zFract="0.99837294"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61805"
                           xFract="0.49955651"
                           y3="7.18594"
                           yFract="0.99218725"
                           z3="3.48634"
                           zFract="0.48137086"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64213"
                           xFract="0.50288132"
                           y3="1.76779"
                           yFract="0.2440848"
                           z3="5.36112"
                           zFract="0.74022813"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5646"
                           xFract="0.76832331"
                           y3="7.16654"
                           yFract="0.98950863"
                           z3="5.39557"
                           zFract="0.74498476"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4664"
                           xFract="0.7547645"
                           y3="1.90601"
                           yFract="0.2631693"
                           z3="3.58744"
                           zFract="0.49533008"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54917"
                           xFract="0.49004601"
                           y3="3.58339"
                           yFract="0.49477088"
                           z3="7.19538"
                           zFract="0.99349067"/>
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                           id="a26"
                           x3="3.64122"
                           xFract="0.50275567"
                           y3="5.43892"
                           yFract="0.75097024"
                           z3="1.60468"
                           zFract="0.22156364"/>
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                           id="a27"
                           x3="5.32468"
                           xFract="0.73519674"
                           y3="3.59972"
                           yFract="0.49702562"
                           z3="1.73113"
                           zFract="0.23902303"/>
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                           id="a28"
                           x3="5.48446"
                           xFract="0.75725811"
                           y3="5.4339"
                           yFract="0.75027711"
                           z3="7.19775"
                           zFract="0.9938179"/>
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                           x3="3.68152"
                           xFract="0.50832003"
                           y3="3.63315"
                           yFract="0.50164142"
                           z3="3.66874"
                           zFract="0.50655545"/>
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                           id="a30"
                           x3="3.54656"
                           xFract="0.48968564"
                           y3="5.52345"
                           yFract="0.76264159"
                           z3="5.53945"
                           zFract="0.76485076"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51254"
                           xFract="0.76113521"
                           y3="3.65456"
                           yFract="0.50459757"
                           z3="5.5104"
                           zFract="0.76083973"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30822"
                           xFract="0.73292405"
                           y3="5.34634"
                           yFract="0.73818741"
                           z3="3.49072"
                           zFract="0.48197562"/>
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                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4s5;s4s5s6;s2s5s6s7;s2;;s2s9;;s10;s13;s4s6s8s12;s3s11s15;s4s7;s8s11;s10;s17;s3s16s19;s7s8s15s17s20;s14;s13s18s22;s4s12s15s20s22;s3s11s19s21;s10s13s18s24s26;s14s23s25;s8s11s15s16s18s22s24s27;s12s15s16s21s23s25s28s29;s13s14s20s22s24s25s28s29;s10s13s19s21s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.881">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21152"
                           xFract="0.99571917"
                           y3="0.02718"
                           yFract="0.00375284"
                           z3="0.06171"
                           zFract="0.00852051"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.1096"
                           xFract="0.01513285"
                           y3="1.8148"
                           yFract="0.25057563"
                           z3="1.91052"
                           zFract="0.26379202"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70871"
                           xFract="0.23592742"
                           y3="7.18423"
                           yFract="0.99195115"
                           z3="1.86151"
                           zFract="0.25702504"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68273"
                           xFract="0.23234027"
                           y3="1.93551"
                           yFract="0.26724247"
                           z3="7.20459"
                           zFract="0.99476232"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00312"
                           xFract="0.00043079"
                           y3="0.01102"
                           yFract="0.00152157"
                           z3="3.60983"
                           zFract="0.49842154"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01057"
                           xFract="0.00145944"
                           y3="1.79702"
                           yFract="0.24812068"
                           z3="5.40766"
                           zFract="0.74665407"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80349"
                           xFract="0.24901402"
                           y3="0.12144"
                           yFract="0.01676764"
                           z3="5.56137"
                           zFract="0.76787733"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8729"
                           xFract="0.25859769"
                           y3="1.72003"
                           yFract="0.23749041"
                           z3="3.69921"
                           zFract="0.51076255"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00522"
                           xFract="0.00072074"
                           y3="3.65744"
                           yFract="0.50499522"
                           z3="0.0754"
                           zFract="0.01041074"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18824"
                           xFract="0.99250482"
                           y3="5.38974"
                           yFract="0.74417979"
                           z3="1.77717"
                           zFract="0.24537993"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.97255"
                           xFract="0.27235671"
                           y3="3.66744"
                           yFract="0.50637595"
                           z3="1.84132"
                           zFract="0.25423733"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84369"
                           xFract="0.25456457"
                           y3="5.28299"
                           yFract="0.72944045"
                           z3="7.23233"
                           zFract="0.99859248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18909"
                           xFract="0.99262219"
                           y3="3.65702"
                           yFract="0.50493723"
                           z3="3.58505"
                           zFract="0.49500009"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23825"
                           xFract="0.99940987"
                           y3="5.41675"
                           yFract="0.74790915"
                           z3="5.46515"
                           zFract="0.75459191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9758"
                           xFract="0.27280545"
                           y3="3.58921"
                           yFract="0.49557447"
                           z3="5.46991"
                           zFract="0.75524914"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81423"
                           xFract="0.25049693"
                           y3="5.46551"
                           yFract="0.75464161"
                           z3="3.64533"
                           zFract="0.50332315"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58695"
                           xFract="0.49526243"
                           y3="0.10367"
                           yFract="0.01431407"
                           z3="7.18434"
                           zFract="0.99196634"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50056"
                           xFract="0.48333426"
                           y3="1.79924"
                           yFract="0.24842721"
                           z3="1.90789"
                           zFract="0.26342888"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44464"
                           xFract="0.75176002"
                           y3="7.20568"
                           yFract="0.99491282"
                           z3="1.86033"
                           zFract="0.25686211"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38654"
                           xFract="0.74373796"
                           y3="1.80564"
                           yFract="0.24931088"
                           z3="7.23494"
                           zFract="0.99895285"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61562"
                           xFract="0.49922099"
                           y3="7.18683"
                           yFract="0.99231014"
                           z3="3.49048"
                           zFract="0.48194248"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63766"
                           xFract="0.50226413"
                           y3="1.76841"
                           yFract="0.2441704"
                           z3="5.35704"
                           zFract="0.73966479"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.55429"
                           xFract="0.76689977"
                           y3="7.15871"
                           yFract="0.98842752"
                           z3="5.39746"
                           zFract="0.74524572"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47146"
                           xFract="0.75546315"
                           y3="1.90754"
                           yFract="0.26338056"
                           z3="3.58722"
                           zFract="0.4952997"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54699"
                           xFract="0.48974501"
                           y3="3.57758"
                           yFract="0.49396868"
                           z3="7.19712"
                           zFract="0.99373091"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64437"
                           xFract="0.5031906"
                           y3="5.43379"
                           yFract="0.75026193"
                           z3="1.61018"
                           zFract="0.22232305"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.32874"
                           xFract="0.73575731"
                           y3="3.60889"
                           yFract="0.49829176"
                           z3="1.73355"
                           zFract="0.23935716"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47605"
                           xFract="0.75609691"
                           y3="5.43278"
                           yFract="0.75012247"
                           z3="7.19741"
                           zFract="0.99377096"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68009"
                           xFract="0.50812258"
                           y3="3.6334"
                           yFract="0.50167594"
                           z3="3.66202"
                           zFract="0.5056276"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54516"
                           xFract="0.48949234"
                           y3="5.52409"
                           yFract="0.76272995"
                           z3="5.53301"
                           zFract="0.76396157"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51382"
                           xFract="0.76131194"
                           y3="3.65199"
                           yFract="0.50424272"
                           z3="5.5084"
                           zFract="0.76056358"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.31776"
                           xFract="0.73424127"
                           y3="5.34482"
                           yFract="0.73797753"
                           z3="3.49597"
                           zFract="0.48270051"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4s5;s4s5s6;s2s5s6s7;s2;;s2s9;;s10;s13;s4s6s8s12;s3s11s15;s4s7;s8s11;s10;s17;s3s16s19;s7s8s15s17s20;s14;s13s18s22;s4s12s15s20s22;s3s11s19s21;s10s13s18s24s26;s14s23s25;s8s11s15s16s18s22s24s27;s12s15s16s21s23s25s28s29;s13s14s20s22s24s25s28s29;s10s13s19s21s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.882">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21024"
                           xFract="0.99554244"
                           y3="0.02505"
                           yFract="0.00345874"
                           z3="0.05795"
                           zFract="0.00800135"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.10074"
                           xFract="0.01390952"
                           y3="1.81473"
                           yFract="0.25056596"
                           z3="1.91097"
                           zFract="0.26385415"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7213"
                           xFract="0.23766576"
                           y3="7.17671"
                           yFract="0.99091284"
                           z3="1.85562"
                           zFract="0.25621178"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6918"
                           xFract="0.2335926"
                           y3="1.92444"
                           yFract="0.265714"
                           z3="7.21045"
                           zFract="0.99557143"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00148"
                           xFract="0.00020435"
                           y3="0.0145"
                           yFract="0.00200206"
                           z3="3.61122"
                           zFract="0.49861347"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00443"
                           xFract="0.00061167"
                           y3="1.80272"
                           yFract="0.2489077"
                           z3="5.40574"
                           zFract="0.74638897"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81145"
                           xFract="0.25011308"
                           y3="0.11901"
                           yFract="0.01643212"
                           z3="5.55303"
                           zFract="0.7667258"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86389"
                           xFract="0.25735365"
                           y3="1.71947"
                           yFract="0.23741309"
                           z3="3.69205"
                           zFract="0.50977394"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00095"
                           xFract="0.00013117"
                           y3="3.66431"
                           yFract="0.50594378"
                           z3="0.0783"
                           zFract="0.01081115"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19871"
                           xFract="0.99395045"
                           y3="5.40154"
                           yFract="0.74580906"
                           z3="1.78373"
                           zFract="0.24628569"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.95844"
                           xFract="0.27040849"
                           y3="3.66484"
                           yFract="0.50601696"
                           z3="1.84042"
                           zFract="0.25411307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84595"
                           xFract="0.25487661"
                           y3="5.28208"
                           yFract="0.72931481"
                           z3="7.2290"
                           zFract="0.9981327"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18958"
                           xFract="0.99268984"
                           y3="3.66599"
                           yFract="0.50617575"
                           z3="3.57944"
                           zFract="0.49422549"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24051"
                           xFract="0.99972192"
                           y3="5.41663"
                           yFract="0.74789259"
                           z3="5.4643"
                           zFract="0.75447455"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.97647"
                           xFract="0.27289796"
                           y3="3.59169"
                           yFract="0.49591689"
                           z3="5.46577"
                           zFract="0.75467751"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83053"
                           xFract="0.25274752"
                           y3="5.46213"
                           yFract="0.75417493"
                           z3="3.65791"
                           zFract="0.50506011"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57778"
                           xFract="0.49399629"
                           y3="0.08937"
                           yFract="0.01233962"
                           z3="7.18525"
                           zFract="0.99209198"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50075"
                           xFract="0.4833605"
                           y3="1.80917"
                           yFract="0.24979827"
                           z3="1.90981"
                           zFract="0.26369398"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44271"
                           xFract="0.75149354"
                           y3="7.20224"
                           yFract="0.99443785"
                           z3="1.86196"
                           zFract="0.25708717"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38655"
                           xFract="0.74373934"
                           y3="1.81559"
                           yFract="0.25068471"
                           z3="7.23919"
                           zFract="0.99953966"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61348"
                           xFract="0.49892551"
                           y3="7.18758"
                           yFract="0.99241369"
                           z3="3.4955"
                           zFract="0.48263561"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63421"
                           xFract="0.50178777"
                           y3="1.76897"
                           yFract="0.24424772"
                           z3="5.35338"
                           zFract="0.73915944"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.54324"
                           xFract="0.76537406"
                           y3="7.15174"
                           yFract="0.98746514"
                           z3="5.3991"
                           zFract="0.74547216"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47606"
                           xFract="0.75609829"
                           y3="1.90824"
                           yFract="0.26347721"
                           z3="3.58721"
                           zFract="0.49529832"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54638"
                           xFract="0.48966079"
                           y3="3.57147"
                           yFract="0.49312505"
                           z3="7.19908"
                           zFract="0.99400154"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64733"
                           xFract="0.5035993"
                           y3="5.42937"
                           yFract="0.74965164"
                           z3="1.61638"
                           zFract="0.2231791"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3331"
                           xFract="0.73635931"
                           y3="3.61737"
                           yFract="0.49946262"
                           z3="1.7359"
                           zFract="0.23968164"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46746"
                           xFract="0.75491086"
                           y3="5.43198"
                           yFract="0.75001201"
                           z3="7.19733"
                           zFract="0.99375991"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67818"
                           xFract="0.50785886"
                           y3="3.63367"
                           yFract="0.50171321"
                           z3="3.65561"
                           zFract="0.50474255"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54461"
                           xFract="0.4894164"
                           y3="5.52455"
                           yFract="0.76279347"
                           z3="5.52585"
                           zFract="0.76297296"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51437"
                           xFract="0.76138788"
                           y3="3.64924"
                           yFract="0.50386302"
                           z3="5.50595"
                           zFract="0.7602253"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.32771"
                           xFract="0.7356151"
                           y3="5.34399"
                           yFract="0.73786293"
                           z3="3.50202"
                           zFract="0.48353585"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s4s5;s4s5s6;s2s5s6s7;s2;;s2s8s9;;s10;s13;s4s6s8s12;s3s11s15;s4s7;s8s11;s10;s17;s3s16s19;s7s8s15s17s20;s14;s13s18s22;s4s12s15s20s22;s3s11s19s21;s10s13s18s24s26;s14s23s25;s8s11s15s16s18s22s24s27;s12s15s16s21s23s25s28s29;s13s14s20s22s24s25s28s29;s10s13s19s21s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.883">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20922"
                           xFract="0.9954016"
                           y3="0.02296"
                           yFract="0.00317017"
                           z3="0.05414"
                           zFract="0.00747529"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.09163"
                           xFract="0.01265167"
                           y3="1.81502"
                           yFract="0.250606"
                           z3="1.91077"
                           zFract="0.26382653"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73412"
                           xFract="0.23943587"
                           y3="7.1695"
                           yFract="0.98991733"
                           z3="1.84909"
                           zFract="0.25531017"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70117"
                           xFract="0.23488635"
                           y3="1.91295"
                           yFract="0.26412753"
                           z3="7.21689"
                           zFract="0.99646063"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24232"
                           xFract="0.99997183"
                           y3="0.01733"
                           yFract="0.00239281"
                           z3="3.6129"
                           zFract="0.49884543"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24068"
                           xFract="0.99974539"
                           y3="1.80868"
                           yFract="0.24973062"
                           z3="5.40399"
                           zFract="0.74614734"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81863"
                           xFract="0.25110445"
                           y3="0.11549"
                           yFract="0.0159461"
                           z3="5.54434"
                           zFract="0.76552594"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85458"
                           xFract="0.25606819"
                           y3="1.71972"
                           yFract="0.23744761"
                           z3="3.68487"
                           zFract="0.50878257"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23921"
                           xFract="0.99954242"
                           y3="3.67036"
                           yFract="0.50677913"
                           z3="0.08081"
                           zFract="0.01115771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20921"
                           xFract="0.99540022"
                           y3="5.41305"
                           yFract="0.74739828"
                           z3="1.79046"
                           zFract="0.24721492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.94353"
                           xFract="0.26834982"
                           y3="3.6622"
                           yFract="0.50565245"
                           z3="1.84011"
                           zFract="0.25407027"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84721"
                           xFract="0.25505059"
                           y3="5.28274"
                           yFract="0.72940594"
                           z3="7.22595"
                           zFract="0.99771157"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19086"
                           xFract="0.99286658"
                           y3="3.67468"
                           yFract="0.50737561"
                           z3="3.57434"
                           zFract="0.49352132"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00094"
                           xFract="0.00012979"
                           y3="5.41648"
                           yFract="0.74787187"
                           z3="5.46305"
                           zFract="0.75430195"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.97544"
                           xFract="0.27275574"
                           y3="3.59427"
                           yFract="0.49627312"
                           z3="5.46044"
                           zFract="0.75394158"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84613"
                           xFract="0.25490147"
                           y3="5.45854"
                           yFract="0.75367924"
                           z3="3.67015"
                           zFract="0.50675013"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56927"
                           xFract="0.49282129"
                           y3="0.07552"
                           yFract="0.0104273"
                           z3="7.18707"
                           zFract="0.99234328"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50178"
                           xFract="0.48350271"
                           y3="1.81844"
                           yFract="0.25107822"
                           z3="1.91068"
                           zFract="0.26381411"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44074"
                           xFract="0.75122154"
                           y3="7.19962"
                           yFract="0.9940761"
                           z3="1.86295"
                           zFract="0.25722386"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38688"
                           xFract="0.7437849"
                           y3="1.82498"
                           yFract="0.25198122"
                           z3="0.00095"
                           zFract="0.00013117"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61166"
                           xFract="0.49867422"
                           y3="7.18822"
                           yFract="0.99250206"
                           z3="3.5013"
                           zFract="0.48343644"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63178"
                           xFract="0.50145226"
                           y3="1.76945"
                           yFract="0.244314"
                           z3="5.35014"
                           zFract="0.73871208"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.53156"
                           xFract="0.76376136"
                           y3="7.14567"
                           yFract="0.98662704"
                           z3="5.40051"
                           zFract="0.74566684"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48017"
                           xFract="0.75666577"
                           y3="1.90817"
                           yFract="0.26346754"
                           z3="3.58739"
                           zFract="0.49532318"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.54726"
                           xFract="0.48978229"
                           y3="3.56515"
                           yFract="0.49225242"
                           z3="7.20123"
                           zFract="0.9942984"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65003"
                           xFract="0.5039721"
                           y3="5.4256"
                           yFract="0.7491311"
                           z3="1.62325"
                           zFract="0.22412767"/>
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                           id="a27"
                           x3="5.33773"
                           xFract="0.73699859"
                           y3="3.62515"
                           yFract="0.50053683"
                           z3="1.73816"
                           zFract="0.23999368"/>
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                           id="a28"
                           x3="5.45876"
                           xFract="0.75370962"
                           y3="5.4315"
                           yFract="0.74994574"
                           z3="7.19752"
                           zFract="0.99378614"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67584"
                           xFract="0.50753577"
                           y3="3.63395"
                           yFract="0.50175188"
                           z3="3.64953"
                           zFract="0.50390306"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54493"
                           xFract="0.48946058"
                           y3="5.52479"
                           yFract="0.76282661"
                           z3="5.51803"
                           zFract="0.76189323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.5142"
                           xFract="0.76136441"
                           y3="3.64634"
                           yFract="0.50346261"
                           z3="5.50309"
                           zFract="0.75983041"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33795"
                           xFract="0.73702897"
                           y3="5.34387"
                           yFract="0.73784636"
                           z3="3.50883"
                           zFract="0.48447613"/>
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                  <bondArray>
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                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;s4;s2s7;;s9;s2s8;;s6s10;s12;s4s8s12s14;s3s11s14s15;s4s7;s8s11;s10;s1s9s18;s3s16s19;s4s7s8s15s17;;s5s6s13s18s22;s4s12s15s22;s3s11s19s21;s9s10s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s27;s12s15s16s21s23s25s28s29;s6s13s22s24s25s28s29;s10s13s19s21s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.884">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20844"
                           xFract="0.99529391"
                           y3="0.02094"
                           yFract="0.00289126"
                           z3="0.05027"
                           zFract="0.00694095"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.08236"
                           xFract="0.01137173"
                           y3="1.8156"
                           yFract="0.25068609"
                           z3="1.90989"
                           zFract="0.26370503"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74705"
                           xFract="0.24122115"
                           y3="7.16268"
                           yFract="0.98897567"
                           z3="1.84203"
                           zFract="0.25433537"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7107"
                           xFract="0.23620219"
                           y3="1.90116"
                           yFract="0.26249965"
                           z3="7.22379"
                           zFract="0.99741333"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24061"
                           xFract="0.99973573"
                           y3="0.0195"
                           yFract="0.00269243"
                           z3="3.61486"
                           zFract="0.49911605"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23439"
                           xFract="0.99887691"
                           y3="1.81481"
                           yFract="0.25057701"
                           z3="5.40245"
                           zFract="0.7459347"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82493"
                           xFract="0.25197431"
                           y3="0.11101"
                           yFract="0.01532753"
                           z3="5.53534"
                           zFract="0.76428328"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84505"
                           xFract="0.25475235"
                           y3="1.72074"
                           yFract="0.23758844"
                           z3="3.6777"
                           zFract="0.50779259"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23502"
                           xFract="0.9989639"
                           y3="3.67555"
                           yFract="0.50749573"
                           z3="0.08294"
                           zFract="0.01145181"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21966"
                           xFract="0.99684309"
                           y3="5.42424"
                           yFract="0.74894332"
                           z3="1.79725"
                           zFract="0.24815244"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.92794"
                           xFract="0.26619725"
                           y3="3.65957"
                           yFract="0.50528932"
                           z3="1.84034"
                           zFract="0.25410202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84753"
                           xFract="0.25509477"
                           y3="5.28486"
                           yFract="0.72969865"
                           z3="7.22317"
                           zFract="0.99732773"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1929"
                           xFract="0.99314825"
                           y3="3.68305"
                           yFract="0.50853128"
                           z3="3.56975"
                           zFract="0.49288756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00451"
                           xFract="0.00062271"
                           y3="5.41631"
                           yFract="0.7478484"
                           z3="5.46143"
                           zFract="0.75407827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.9728"
                           xFract="0.27239123"
                           y3="3.59687"
                           yFract="0.49663211"
                           z3="5.45405"
                           zFract="0.75305929"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86092"
                           xFract="0.25694357"
                           y3="5.45479"
                           yFract="0.75316147"
                           z3="3.68194"
                           zFract="0.50837802"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56151"
                           xFract="0.49174984"
                           y3="0.06221"
                           yFract="0.00858955"
                           z3="7.18977"
                           zFract="0.99271608"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50363"
                           xFract="0.48375815"
                           y3="1.82698"
                           yFract="0.25225736"
                           z3="1.91057"
                           zFract="0.26379892"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43873"
                           xFract="0.75094401"
                           y3="7.19781"
                           yFract="0.99382619"
                           z3="1.8633"
                           zFract="0.25727219"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38748"
                           xFract="0.74386775"
                           y3="1.83369"
                           yFract="0.25318383"
                           z3="0.00523"
                           zFract="0.00072212"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61021"
                           xFract="0.49847401"
                           y3="7.18881"
                           yFract="0.99258352"
                           z3="3.50781"
                           zFract="0.4843353"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63032"
                           xFract="0.50125067"
                           y3="1.76988"
                           yFract="0.24437337"
                           z3="5.34732"
                           zFract="0.73832272"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51939"
                           xFract="0.76208101"
                           y3="7.14053"
                           yFract="0.98591734"
                           z3="5.40169"
                           zFract="0.74582977"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48374"
                           xFract="0.75715869"
                           y3="1.90736"
                           yFract="0.2633557"
                           z3="3.58776"
                           zFract="0.49537426"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5495"
                           xFract="0.49009158"
                           y3="3.5587"
                           yFract="0.49136185"
                           z3="7.20356"
                           zFract="0.99462011"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65244"
                           xFract="0.50430485"
                           y3="5.42241"
                           yFract="0.74869065"
                           z3="1.63076"
                           zFract="0.2251646"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34262"
                           xFract="0.73767377"
                           y3="3.63223"
                           yFract="0.50151439"
                           z3="1.74036"
                           zFract="0.24029744"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45006"
                           xFract="0.75250838"
                           y3="5.4313"
                           yFract="0.74991812"
                           z3="7.19796"
                           zFract="0.9938469"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67316"
                           xFract="0.50716573"
                           y3="3.63426"
                           yFract="0.50179468"
                           z3="3.64378"
                           zFract="0.50310914"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54612"
                           xFract="0.48962489"
                           y3="5.52474"
                           yFract="0.7628197"
                           z3="5.50968"
                           zFract="0.76074032"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51333"
                           xFract="0.76124428"
                           y3="3.64336"
                           yFract="0.50305115"
                           z3="5.49983"
                           zFract="0.75938029"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34838"
                           xFract="0.73846908"
                           y3="5.34443"
                           yFract="0.73792369"
                           z3="3.51634"
                           zFract="0.48551306"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;s4;s2s7;;s9;s2s8;;s6s10;s12;s4s8s12s14;s3s11s14s15;s4s7;s8s11;s10;s1s9s18;s3s16s19;s4s7s8s15s17;s21;s5s6s13s18s22;s4s12s15s22;s3s11s19s21;s9s10s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s27;s12s15s16s21s23s25s28s29;s6s13s22s24s25s28s29;s10s13s19s21s23s26s27s29s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.885">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20788"
                           xFract="0.99521658"
                           y3="0.01899"
                           yFract="0.00262201"
                           z3="0.04634"
                           zFract="0.00639832"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0730"
                           xFract="0.01007936"
                           y3="1.81641"
                           yFract="0.25079793"
                           z3="1.90832"
                           zFract="0.26348825"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75998"
                           xFract="0.24300644"
                           y3="7.15629"
                           yFract="0.98809338"
                           z3="1.83455"
                           zFract="0.25330258"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72027"
                           xFract="0.23752355"
                           y3="1.8892"
                           yFract="0.26084829"
                           z3="7.23102"
                           zFract="0.9984116"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23893"
                           xFract="0.99950376"
                           y3="0.02102"
                           yFract="0.0029023"
                           z3="3.61708"
                           zFract="0.49942258"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22817"
                           xFract="0.99801809"
                           y3="1.82102"
                           yFract="0.25143444"
                           z3="5.40119"
                           zFract="0.74576073"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8303"
                           xFract="0.25271577"
                           y3="0.10569"
                           yFract="0.01459298"
                           z3="5.52608"
                           zFract="0.76300472"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83536"
                           xFract="0.25341442"
                           y3="1.7225"
                           yFract="0.23783145"
                           z3="3.67058"
                           zFract="0.5068095"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2310"
                           xFract="0.99840884"
                           y3="3.6799"
                           yFract="0.50809635"
                           z3="0.08469"
                           zFract="0.01169344"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2300"
                           xFract="0.99827077"
                           y3="5.43507"
                           yFract="0.75043866"
                           z3="1.80405"
                           zFract="0.24909134"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.91182"
                           xFract="0.26397151"
                           y3="3.65699"
                           yFract="0.50493309"
                           z3="1.84105"
                           zFract="0.25420006"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84701"
                           xFract="0.25502297"
                           y3="5.28832"
                           yFract="0.73017639"
                           z3="7.22068"
                           zFract="0.99698392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19568"
                           xFract="0.99353209"
                           y3="3.69103"
                           yFract="0.50963311"
                           z3="3.56569"
                           zFract="0.49232698"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00861"
                           xFract="0.00118881"
                           y3="5.41615"
                           yFract="0.74782631"
                           z3="5.4595"
                           zFract="0.75381179"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.96864"
                           xFract="0.27181684"
                           y3="3.5994"
                           yFract="0.49698144"
                           z3="5.44681"
                           zFract="0.75205964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87479"
                           xFract="0.25885865"
                           y3="5.45093"
                           yFract="0.7526285"
                           z3="3.69315"
                           zFract="0.50992582"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55456"
                           xFract="0.49079023"
                           y3="0.04955"
                           yFract="0.00684154"
                           z3="7.19329"
                           zFract="0.99320209"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50624"
                           xFract="0.48411852"
                           y3="1.83475"
                           yFract="0.25333019"
                           z3="1.90955"
                           zFract="0.26365808"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43667"
                           xFract="0.75065958"
                           y3="7.19677"
                           yFract="0.99368259"
                           z3="1.86303"
                           zFract="0.25723491"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38832"
                           xFract="0.74398373"
                           y3="1.84166"
                           yFract="0.25428428"
                           z3="0.00951"
                           zFract="0.00131308"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60916"
                           xFract="0.49832904"
                           y3="7.1894"
                           yFract="0.99266499"
                           z3="3.5149"
                           zFract="0.48531424"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62979"
                           xFract="0.50117749"
                           y3="1.77025"
                           yFract="0.24442446"
                           z3="5.34495"
                           zFract="0.73799548"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50683"
                           xFract="0.76034681"
                           y3="7.13635"
                           yFract="0.98534019"
                           z3="5.40265"
                           zFract="0.74596232"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48675"
                           xFract="0.75757429"
                           y3="1.90588"
                           yFract="0.26315135"
                           z3="3.58829"
                           zFract="0.49544744"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55294"
                           xFract="0.49056655"
                           y3="3.55221"
                           yFract="0.49046575"
                           z3="7.20601"
                           zFract="0.99495839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65449"
                           xFract="0.5045879"
                           y3="5.41973"
                           yFract="0.74832061"
                           z3="1.63887"
                           zFract="0.22628437"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34776"
                           xFract="0.73838347"
                           y3="3.63861"
                           yFract="0.5023953"
                           z3="1.74251"
                           zFract="0.2405943"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44144"
                           xFract="0.75131819"
                           y3="5.43138"
                           yFract="0.74992917"
                           z3="7.19862"
                           zFract="0.99393802"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67019"
                           xFract="0.50675566"
                           y3="3.63458"
                           yFract="0.50183886"
                           z3="3.63839"
                           zFract="0.50236492"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54818"
                           xFract="0.48990932"
                           y3="5.52433"
                           yFract="0.76276309"
                           z3="5.5009"
                           zFract="0.75952803"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.51177"
                           xFract="0.76102889"
                           y3="3.64035"
                           yFract="0.50263555"
                           z3="5.49622"
                           zFract="0.75888185"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35891"
                           xFract="0.73992299"
                           y3="5.34567"
                           yFract="0.7380949"
                           z3="3.52448"
                           zFract="0.48663698"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;s4;s2s7;;s9;s2s8;;s6s10;s12;s4s8s12s14;s3s11s14s15;s4s7;s8s11;s10;s1s9s18;s3s16s19;s4s7s8s15s17;s21;s5s6s13s18s22;s4s12s15s22;s3s11s19s21;s9s10s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s13s22s24s25s28s29;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.886">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20754"
                           xFract="0.99516964"
                           y3="0.01715"
                           yFract="0.00236796"
                           z3="0.04236"
                           zFract="0.00584879"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.06361"
                           xFract="0.00878285"
                           y3="1.81736"
                           yFract="0.2509291"
                           z3="1.90605"
                           zFract="0.26317483"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77281"
                           xFract="0.24477793"
                           y3="7.15041"
                           yFract="0.98728151"
                           z3="1.82677"
                           zFract="0.25222837"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72976"
                           xFract="0.23883387"
                           y3="1.87717"
                           yFract="0.25918727"
                           z3="7.23845"
                           zFract="0.99943749"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23732"
                           xFract="0.99928147"
                           y3="0.02189"
                           yFract="0.00302243"
                           z3="3.61951"
                           zFract="0.4997581"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22213"
                           xFract="0.99718413"
                           y3="1.82725"
                           yFract="0.25229464"
                           z3="5.40024"
                           zFract="0.74562956"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83469"
                           xFract="0.25332191"
                           y3="0.09967"
                           yFract="0.01376178"
                           z3="5.51661"
                           zFract="0.76169717"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8256"
                           xFract="0.25206682"
                           y3="1.72496"
                           yFract="0.23817111"
                           z3="3.66355"
                           zFract="0.50583885"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22719"
                           xFract="0.99788278"
                           y3="3.68341"
                           yFract="0.50858099"
                           z3="0.08605"
                           zFract="0.01188122"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24015"
                           xFract="0.99967221"
                           y3="5.44551"
                           yFract="0.75188015"
                           z3="1.81077"
                           zFract="0.25001919"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8953"
                           xFract="0.26169054"
                           y3="3.6545"
                           yFract="0.50458928"
                           z3="1.84218"
                           zFract="0.25435608"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84574"
                           xFract="0.25484762"
                           y3="5.29297"
                           yFract="0.73081843"
                           z3="7.21847"
                           zFract="0.99667878"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19916"
                           xFract="0.99401258"
                           y3="3.69856"
                           yFract="0.5106728"
                           z3="3.56218"
                           zFract="0.49184235"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01314"
                           xFract="0.00181428"
                           y3="5.41602"
                           yFract="0.74780836"
                           z3="5.45729"
                           zFract="0.75350665"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.96307"
                           xFract="0.27104777"
                           y3="3.60177"
                           yFract="0.49730867"
                           z3="5.43889"
                           zFract="0.7509661"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88765"
                           xFract="0.26063428"
                           y3="5.44702"
                           yFract="0.75208864"
                           z3="3.70366"
                           zFract="0.51137697"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54846"
                           xFract="0.48994798"
                           y3="0.03761"
                           yFract="0.00519294"
                           z3="7.19757"
                           zFract="0.99379305"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.50959"
                           xFract="0.48458107"
                           y3="1.84172"
                           yFract="0.25429256"
                           z3="1.90769"
                           zFract="0.26340127"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43457"
                           xFract="0.75036962"
                           y3="7.19649"
                           yFract="0.99364393"
                           z3="1.86219"
                           zFract="0.25711893"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38937"
                           xFract="0.7441287"
                           y3="1.84881"
                           yFract="0.2552715"
                           z3="0.01373"
                           zFract="0.00189575"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60851"
                           xFract="0.49823929"
                           y3="7.19006"
                           yFract="0.99275612"
                           z3="3.52249"
                           zFract="0.48636221"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63012"
                           xFract="0.50122305"
                           y3="1.77057"
                           yFract="0.24446864"
                           z3="5.3430"
                           zFract="0.73772624"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49404"
                           xFract="0.75858085"
                           y3="7.13313"
                           yFract="0.9848956"
                           z3="5.40341"
                           zFract="0.74606726"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48918"
                           xFract="0.75790981"
                           y3="1.90377"
                           yFract="0.26286002"
                           z3="3.58897"
                           zFract="0.49554133"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55741"
                           xFract="0.49118374"
                           y3="3.5458"
                           yFract="0.4895807"
                           z3="7.20854"
                           zFract="0.99530771"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65615"
                           xFract="0.50481711"
                           y3="5.41748"
                           yFract="0.74800995"
                           z3="1.64755"
                           zFract="0.22748285"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35312"
                           xFract="0.73912354"
                           y3="3.6443"
                           yFract="0.50318094"
                           z3="1.74464"
                           zFract="0.2408884"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43298"
                           xFract="0.75015009"
                           y3="5.43169"
                           yFract="0.74997197"
                           z3="7.19949"
                           zFract="0.99405815"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66701"
                           xFract="0.50631658"
                           y3="3.63492"
                           yFract="0.50188581"
                           z3="3.63334"
                           zFract="0.50166765"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55109"
                           xFract="0.49031111"
                           y3="5.5235"
                           yFract="0.76264849"
                           z3="5.49182"
                           zFract="0.75827433"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50956"
                           xFract="0.76072375"
                           y3="3.63736"
                           yFract="0.50222271"
                           z3="5.4923"
                           zFract="0.7583406"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36943"
                           xFract="0.74137552"
                           y3="5.34756"
                           yFract="0.73835585"
                           z3="3.53318"
                           zFract="0.48783822"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
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                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
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                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
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                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a10 a19" order="S"/>
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                     <bond atomRefs2="a11 a26" order="S"/>
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                     <bond atomRefs2="a12 a30" order="S"/>
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                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;s4;s2s7;;s9;s2s8;;s6s10;s12;s4s8s12s14;s3s11s14s15;s4s7;s8s11;s10;s1s9s18;s3s16s19;s4s7s8s15s17;s21;s5s6s13s18s22;s4s12s15s22;s3s11s19s21;s9s10s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s13s22s24s25s28s29;s10s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.887">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2074"
                           xFract="0.99515031"
                           y3="0.01542"
                           yFract="0.00212909"
                           z3="0.03832"
                           zFract="0.00529097"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.05424"
                           xFract="0.0074891"
                           y3="1.81841"
                           yFract="0.25107407"
                           z3="1.90309"
                           zFract="0.26276613"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78545"
                           xFract="0.24652317"
                           y3="7.1451"
                           yFract="0.98654834"
                           z3="1.81882"
                           zFract="0.25113068"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73907"
                           xFract="0.24011933"
                           y3="1.86518"
                           yFract="0.25753177"
                           z3="0.00345"
                           zFract="0.00047635"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23579"
                           xFract="0.99907021"
                           y3="0.02214"
                           yFract="0.00305695"
                           z3="3.62215"
                           zFract="0.50012261"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21633"
                           xFract="0.99638331"
                           y3="1.83341"
                           yFract="0.25314517"
                           z3="5.39964"
                           zFract="0.74554672"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8381"
                           xFract="0.25379274"
                           y3="0.09308"
                           yFract="0.01285187"
                           z3="5.50699"
                           zFract="0.7603689"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81586"
                           xFract="0.25072199"
                           y3="1.72806"
                           yFract="0.23859914"
                           z3="3.65664"
                           zFract="0.50488476"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22367"
                           xFract="0.99739676"
                           y3="3.6861"
                           yFract="0.5089524"
                           z3="0.08702"
                           zFract="0.01201515"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00752"
                           xFract="0.00103831"
                           y3="5.45551"
                           yFract="0.75326088"
                           z3="1.81735"
                           zFract="0.25092772"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87855"
                           xFract="0.25937781"
                           y3="3.65213"
                           yFract="0.50426205"
                           z3="1.84364"
                           zFract="0.25455767"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84382"
                           xFract="0.25458252"
                           y3="5.29866"
                           yFract="0.73160407"
                           z3="7.21653"
                           zFract="0.99641092"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20329"
                           xFract="0.99458283"
                           y3="3.70557"
                           yFract="0.51164069"
                           z3="3.55922"
                           zFract="0.49143365"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0180"
                           xFract="0.00248532"
                           y3="5.41592"
                           yFract="0.74779455"
                           z3="5.45486"
                           zFract="0.75317113"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.95622"
                           xFract="0.27010197"
                           y3="3.60392"
                           yFract="0.49760553"
                           z3="5.4305"
                           zFract="0.74980766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89939"
                           xFract="0.26225526"
                           y3="5.44311"
                           yFract="0.75154877"
                           z3="3.71335"
                           zFract="0.5127149"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54324"
                           xFract="0.48922724"
                           y3="0.02643"
                           yFract="0.00364928"
                           z3="7.20251"
                           zFract="0.99447513"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51362"
                           xFract="0.4851375"
                           y3="1.84785"
                           yFract="0.25513895"
                           z3="1.90507"
                           zFract="0.26303951"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43242"
                           xFract="0.75007276"
                           y3="7.19691"
                           yFract="0.99370192"
                           z3="1.8608"
                           zFract="0.25692701"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39063"
                           xFract="0.74430268"
                           y3="1.85507"
                           yFract="0.25613584"
                           z3="0.01788"
                           zFract="0.00246875"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60829"
                           xFract="0.49820891"
                           y3="7.19083"
                           yFract="0.99286243"
                           z3="3.53046"
                           zFract="0.48746266"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63122"
                           xFract="0.50137494"
                           y3="1.77086"
                           yFract="0.24450868"
                           z3="5.34149"
                           zFract="0.73751775"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48113"
                           xFract="0.75679832"
                           y3="7.13088"
                           yFract="0.98458493"
                           z3="5.4040"
                           zFract="0.74614872"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49101"
                           xFract="0.75816249"
                           y3="1.9011"
                           yFract="0.26249136"
                           z3="3.58979"
                           zFract="0.49565455"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56271"
                           xFract="0.49191553"
                           y3="3.53957"
                           yFract="0.48872051"
                           z3="7.21112"
                           zFract="0.99566394"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65741"
                           xFract="0.50499108"
                           y3="5.41559"
                           yFract="0.74774899"
                           z3="1.65675"
                           zFract="0.22875313"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35868"
                           xFract="0.73989123"
                           y3="3.64934"
                           yFract="0.50387683"
                           z3="1.74677"
                           zFract="0.24118249"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42474"
                           xFract="0.74901236"
                           y3="5.43222"
                           yFract="0.75004515"
                           z3="7.20053"
                           zFract="0.99420175"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66368"
                           xFract="0.5058568"
                           y3="3.63526"
                           yFract="0.50193275"
                           z3="3.62863"
                           zFract="0.50101732"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55483"
                           xFract="0.49082751"
                           y3="5.52221"
                           yFract="0.76247038"
                           z3="5.48259"
                           zFract="0.75699991"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50673"
                           xFract="0.760333"
                           y3="3.63446"
                           yFract="0.50182229"
                           z3="5.48809"
                           zFract="0.75775931"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37986"
                           xFract="0.74281563"
                           y3="5.35007"
                           yFract="0.73870242"
                           z3="3.54234"
                           zFract="0.48910297"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;;s2s7;;s3;s2s4s8s10;;s6;s12;s8s12s14;s3s10s11s14s15;s7;s4s8s11;;s1s9s18;s3s16s19;s7s8s15s17;s21;s5s6s13s18s22;s12s15s22;s3s11s19s21;s9s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s13s22s24s25s28s29;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.888">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20743"
                           xFract="0.99515445"
                           y3="0.0138"
                           yFract="0.00190541"
                           z3="0.03423"
                           zFract="0.00472625"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04496"
                           xFract="0.00620778"
                           y3="1.81949"
                           yFract="0.25122319"
                           z3="1.89945"
                           zFract="0.26226354"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79783"
                           xFract="0.24823252"
                           y3="7.14039"
                           yFract="0.98589801"
                           z3="1.81082"
                           zFract="0.2500261"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74813"
                           xFract="0.24137027"
                           y3="1.85334"
                           yFract="0.25589698"
                           z3="0.01096"
                           zFract="0.00151328"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23438"
                           xFract="0.99887553"
                           y3="0.0218"
                           yFract="0.00301"
                           z3="3.62496"
                           zFract="0.5005106"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21087"
                           xFract="0.99562942"
                           y3="1.83944"
                           yFract="0.25397776"
                           z3="5.39942"
                           zFract="0.74551634"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84053"
                           xFract="0.25412826"
                           y3="0.08603"
                           yFract="0.01187846"
                           z3="5.49729"
                           zFract="0.75902959"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80621"
                           xFract="0.24938958"
                           y3="1.73174"
                           yFract="0.23910725"
                           z3="3.64987"
                           zFract="0.50395"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22046"
                           xFract="0.99695355"
                           y3="3.68801"
                           yFract="0.50921612"
                           z3="0.08759"
                           zFract="0.01209385"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0171"
                           xFract="0.00236106"
                           y3="5.46508"
                           yFract="0.75458224"
                           z3="1.82373"
                           zFract="0.25180862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86171"
                           xFract="0.25705265"
                           y3="3.6499"
                           yFract="0.50395415"
                           z3="1.84537"
                           zFract="0.25479653"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84136"
                           xFract="0.25424286"
                           y3="5.30524"
                           yFract="0.73251259"
                           z3="7.21484"
                           zFract="0.99617758"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20802"
                           xFract="0.99523591"
                           y3="3.71202"
                           yFract="0.51253127"
                           z3="3.55683"
                           zFract="0.49110365"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02309"
                           xFract="0.00318812"
                           y3="5.41588"
                           yFract="0.74778903"
                           z3="5.45225"
                           zFract="0.75281076"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.94824"
                           xFract="0.26900014"
                           y3="3.60579"
                           yFract="0.49786373"
                           z3="5.42182"
                           zFract="0.74860919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90996"
                           xFract="0.26371469"
                           y3="5.43924"
                           yFract="0.75101443"
                           z3="3.7221"
                           zFract="0.51392305"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53892"
                           xFract="0.48863076"
                           y3="0.01606"
                           yFract="0.00221746"
                           z3="7.20803"
                           zFract="0.9952373"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.51827"
                           xFract="0.48577954"
                           y3="1.85315"
                           yFract="0.25587074"
                           z3="1.90179"
                           zFract="0.26258663"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43023"
                           xFract="0.74977038"
                           y3="7.19799"
                           yFract="0.99385104"
                           z3="1.85891"
                           zFract="0.25666605"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39206"
                           xFract="0.74450012"
                           y3="1.86042"
                           yFract="0.25687454"
                           z3="0.02193"
                           zFract="0.00302795"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60848"
                           xFract="0.49823515"
                           y3="7.19177"
                           yFract="0.99299222"
                           z3="3.53869"
                           zFract="0.488599"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6330"
                           xFract="0.50162071"
                           y3="1.77111"
                           yFract="0.2445432"
                           z3="5.34041"
                           zFract="0.73736863"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46823"
                           xFract="0.75501717"
                           y3="7.12959"
                           yFract="0.98440682"
                           z3="5.40444"
                           zFract="0.74620947"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49224"
                           xFract="0.75833232"
                           y3="1.89793"
                           yFract="0.26205367"
                           z3="3.59073"
                           zFract="0.49578434"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56866"
                           xFract="0.49273706"
                           y3="3.53361"
                           yFract="0.48789759"
                           z3="7.21368"
                           zFract="0.99601741"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65823"
                           xFract="0.5051043"
                           y3="5.41399"
                           yFract="0.74752807"
                           z3="1.66642"
                           zFract="0.2300883"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36443"
                           xFract="0.74068515"
                           y3="3.65377"
                           yFract="0.50448849"
                           z3="1.74895"
                           zFract="0.24148349"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41678"
                           xFract="0.7479133"
                           y3="5.43294"
                           yFract="0.75014456"
                           z3="7.20173"
                           zFract="0.99436743"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66028"
                           xFract="0.50538735"
                           y3="3.63561"
                           yFract="0.50198108"
                           z3="3.62426"
                           zFract="0.50041394"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55937"
                           xFract="0.49145436"
                           y3="5.5204"
                           yFract="0.76222046"
                           z3="5.47334"
                           zFract="0.75572273"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.50332"
                           xFract="0.75986217"
                           y3="3.63168"
                           yFract="0.50143845"
                           z3="5.48364"
                           zFract="0.75714488"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39011"
                           xFract="0.74423088"
                           y3="5.35316"
                           yFract="0.73912907"
                           z3="3.55188"
                           zFract="0.49042019"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;;s2s7;;s3;s2s4s8s10;;s6;s12;s8s12s14;s3s10s11s14s15;s7;s4s8s11;;s1s9s18;s3s16s19;s7s8s15s17;s21;s5s6s13s18s22;s12s15s22;s3s11s19s21;s9s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s13s22s24s25s28s29;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.889">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20762"
                           xFract="0.99518069"
                           y3="0.0123"
                           yFract="0.0016983"
                           z3="0.03008"
                           zFract="0.00415325"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0358"
                           xFract="0.00494303"
                           y3="1.82055"
                           yFract="0.25136955"
                           z3="1.89517"
                           zFract="0.26167259"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80986"
                           xFract="0.24989355"
                           y3="7.13634"
                           yFract="0.98533881"
                           z3="1.80288"
                           zFract="0.24892979"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75688"
                           xFract="0.24257842"
                           y3="1.84171"
                           yFract="0.25429118"
                           z3="0.01835"
                           zFract="0.00253365"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2331"
                           xFract="0.9986988"
                           y3="0.02092"
                           yFract="0.0028885"
                           z3="3.62791"
                           zFract="0.50091791"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20579"
                           xFract="0.99492801"
                           y3="1.84527"
                           yFract="0.25478272"
                           z3="5.39961"
                           zFract="0.74554258"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84201"
                           xFract="0.25433261"
                           y3="0.07868"
                           yFract="0.01086362"
                           z3="5.48756"
                           zFract="0.75768613"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79674"
                           xFract="0.24808202"
                           y3="1.73593"
                           yFract="0.23968578"
                           z3="3.64326"
                           zFract="0.50303734"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21761"
                           xFract="0.99656004"
                           y3="3.6892"
                           yFract="0.50938043"
                           z3="0.08777"
                           zFract="0.0121187"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02629"
                           xFract="0.00362995"
                           y3="5.47418"
                           yFract="0.75583871"
                           z3="1.82986"
                           zFract="0.25265501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84495"
                           xFract="0.25473854"
                           y3="3.64783"
                           yFract="0.50366833"
                           z3="1.84728"
                           zFract="0.25506025"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83845"
                           xFract="0.25384106"
                           y3="5.31254"
                           yFract="0.73352052"
                           z3="7.21339"
                           zFract="0.99597737"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21328"
                           xFract="0.99596218"
                           y3="3.71786"
                           yFract="0.51333762"
                           z3="3.55502"
                           zFract="0.49085374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02831"
                           xFract="0.00390886"
                           y3="5.41591"
                           yFract="0.74779317"
                           z3="5.44952"
                           zFract="0.75243382"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.93926"
                           xFract="0.26776024"
                           y3="3.6073"
                           yFract="0.49807222"
                           z3="5.41306"
                           zFract="0.74739966"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91928"
                           xFract="0.26500154"
                           y3="5.43549"
                           yFract="0.75049665"
                           z3="3.72981"
                           zFract="0.51498759"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53551"
                           xFract="0.48815993"
                           y3="0.00651"
                           yFract="0.00089886"
                           z3="7.21401"
                           zFract="0.99606297"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52348"
                           xFract="0.48649891"
                           y3="1.85761"
                           yFract="0.25648655"
                           z3="1.89794"
                           zFract="0.26205505"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42802"
                           xFract="0.74946524"
                           y3="7.19969"
                           yFract="0.99408576"
                           z3="1.85657"
                           zFract="0.25634295"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39368"
                           xFract="0.7447238"
                           y3="1.8648"
                           yFract="0.2574793"
                           z3="0.02585"
                           zFract="0.0035692"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60909"
                           xFract="0.49831937"
                           y3="7.19292"
                           yFract="0.99315101"
                           z3="3.54709"
                           zFract="0.48975882"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63535"
                           xFract="0.50194518"
                           y3="1.77136"
                           yFract="0.24457772"
                           z3="5.33974"
                           zFract="0.73727612"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45546"
                           xFract="0.75325398"
                           y3="7.12926"
                           yFract="0.98436125"
                           z3="5.40477"
                           zFract="0.74625503"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49287"
                           xFract="0.7584193"
                           y3="1.89432"
                           yFract="0.26155523"
                           z3="3.59177"
                           zFract="0.49592794"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57505"
                           xFract="0.49361935"
                           y3="3.52803"
                           yFract="0.48712714"
                           z3="7.21619"
                           zFract="0.99636397"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65861"
                           xFract="0.50515677"
                           y3="5.41258"
                           yFract="0.74733339"
                           z3="1.67653"
                           zFract="0.23148422"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37034"
                           xFract="0.74150117"
                           y3="3.65762"
                           yFract="0.50502007"
                           z3="1.7512"
                           zFract="0.24179416"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40918"
                           xFract="0.74686394"
                           y3="5.43382"
                           yFract="0.75026607"
                           z3="7.20306"
                           zFract="0.99455107"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65687"
                           xFract="0.50491652"
                           y3="3.63594"
                           yFract="0.50202664"
                           z3="3.62021"
                           zFract="0.49985475"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56466"
                           xFract="0.49218477"
                           y3="5.51804"
                           yFract="0.76189461"
                           z3="5.46421"
                           zFract="0.75446212"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49937"
                           xFract="0.75931678"
                           y3="3.62909"
                           yFract="0.50108084"
                           z3="5.47899"
                           zFract="0.75650284"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40013"
                           xFract="0.74561437"
                           y3="5.35679"
                           yFract="0.73963027"
                           z3="3.56171"
                           zFract="0.49177745"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
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                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
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                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
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                     <bond atomRefs2="a15 a22" order="S"/>
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                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;;s2s7;;s3;s2s4s8s10;;s6;s12;s8s12s14;s3s10s11s14s15;s7;s4s8s11;;s1s9s18;s3s16s19;s7s8s15s17;s21;s5s6s13s18s22;s12s15s22;s3s11s19s21;s9s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s13s22s24s25s28s29;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.890">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20794"
                           xFract="0.99522487"
                           y3="0.01093"
                           yFract="0.00150914"
                           z3="0.02588"
                           zFract="0.00357334"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02678"
                           xFract="0.00369761"
                           y3="1.82154"
                           yFract="0.25150624"
                           z3="1.89028"
                           zFract="0.26099741"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82149"
                           xFract="0.25149934"
                           y3="7.13298"
                           yFract="0.98487489"
                           z3="1.79513"
                           zFract="0.24785972"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76527"
                           xFract="0.24373685"
                           y3="1.83036"
                           yFract="0.25272405"
                           z3="0.02554"
                           zFract="0.00352639"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23197"
                           xFract="0.99854277"
                           y3="0.01954"
                           yFract="0.00269795"
                           z3="3.63098"
                           zFract="0.5013418"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20114"
                           xFract="0.99428597"
                           y3="1.85084"
                           yFract="0.25555179"
                           z3="5.40021"
                           zFract="0.74562542"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84259"
                           xFract="0.25441269"
                           y3="0.07113"
                           yFract="0.00982116"
                           z3="5.47787"
                           zFract="0.7563482"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78751"
                           xFract="0.2468076"
                           y3="1.74058"
                           yFract="0.24032782"
                           z3="3.63681"
                           zFract="0.50214677"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21514"
                           xFract="0.996219"
                           y3="3.68972"
                           yFract="0.50945223"
                           z3="0.08754"
                           zFract="0.01208695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03504"
                           xFract="0.00483809"
                           y3="5.48281"
                           yFract="0.75703028"
                           z3="1.83569"
                           zFract="0.25345998"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82841"
                           xFract="0.25245481"
                           y3="3.64591"
                           yFract="0.50340323"
                           z3="1.84929"
                           zFract="0.25533778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8352"
                           xFract="0.25339233"
                           y3="5.32041"
                           yFract="0.73460716"
                           z3="7.21215"
                           zFract="0.99580616"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21899"
                           xFract="0.99675058"
                           y3="3.72303"
                           yFract="0.51405145"
                           z3="3.55379"
                           zFract="0.49068391"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03357"
                           xFract="0.00463512"
                           y3="5.4160"
                           yFract="0.7478056"
                           z3="5.44671"
                           zFract="0.75204583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.92941"
                           xFract="0.26640022"
                           y3="3.60843"
                           yFract="0.49822824"
                           z3="5.40438"
                           zFract="0.74620119"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92731"
                           xFract="0.26611027"
                           y3="5.4319"
                           yFract="0.75000097"
                           z3="3.73639"
                           zFract="0.51589612"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53303"
                           xFract="0.48781751"
                           y3="7.24032"
                           yFract="0.99969569"
                           z3="7.22034"
                           zFract="0.99693698"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52918"
                           xFract="0.48728592"
                           y3="1.86126"
                           yFract="0.25699052"
                           z3="1.89361"
                           zFract="0.26145719"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42578"
                           xFract="0.74915596"
                           y3="7.20195"
                           yFract="0.99439781"
                           z3="1.85383"
                           zFract="0.25596463"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39548"
                           xFract="0.74497233"
                           y3="1.8682"
                           yFract="0.25794875"
                           z3="0.02963"
                           zFract="0.00409112"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61009"
                           xFract="0.49845744"
                           y3="7.19433"
                           yFract="0.99334569"
                           z3="3.55554"
                           zFract="0.49092554"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63818"
                           xFract="0.50233593"
                           y3="1.7716"
                           yFract="0.24461086"
                           z3="5.33948"
                           zFract="0.73724022"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44294"
                           xFract="0.7515253"
                           y3="7.12987"
                           yFract="0.98444548"
                           z3="5.40502"
                           zFract="0.74628955"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49291"
                           xFract="0.75842483"
                           y3="1.89033"
                           yFract="0.26100431"
                           z3="3.59289"
                           zFract="0.49608258"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58171"
                           xFract="0.49453892"
                           y3="3.52293"
                           yFract="0.48642297"
                           z3="7.2186"
                           zFract="0.99669673"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65856"
                           xFract="0.50514986"
                           y3="5.41131"
                           yFract="0.74715803"
                           z3="1.68702"
                           zFract="0.23293261"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37639"
                           xFract="0.74233651"
                           y3="3.66095"
                           yFract="0.50547986"
                           z3="1.75357"
                           zFract="0.24212139"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40197"
                           xFract="0.74586843"
                           y3="5.43482"
                           yFract="0.75040414"
                           z3="7.2045"
                           zFract="0.9947499"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65351"
                           xFract="0.50445259"
                           y3="3.63624"
                           yFract="0.50206806"
                           z3="3.61647"
                           zFract="0.49933835"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57066"
                           xFract="0.49301321"
                           y3="5.51509"
                           yFract="0.76148729"
                           z3="5.45532"
                           zFract="0.75323465"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.49492"
                           xFract="0.75870235"
                           y3="3.6267"
                           yFract="0.50075084"
                           z3="5.47418"
                           zFract="0.75583871"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40986"
                           xFract="0.74695783"
                           y3="5.36091"
                           yFract="0.74019913"
                           z3="3.57173"
                           zFract="0.49316095"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;;s2s7;;s3;s2s4s8s10;;s6;s12;s8s12s14;s3s10s11s14s15;s12;s4s8s11;;s1s9s18;s3s16s19;s7s8s15;s17s21;s5s6s13s18s22;s12s15s22;s3s11s16s19s21;s9s13s18s20s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s28s29;s6s13s22s24s25s28s29;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.891">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20837"
                           xFract="0.99528424"
                           y3="0.00967"
                           yFract="0.00133517"
                           z3="0.02163"
                           zFract="0.00298653"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01794"
                           xFract="0.00247704"
                           y3="1.8224"
                           yFract="0.25162499"
                           z3="1.88482"
                           zFract="0.26024353"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83266"
                           xFract="0.25304162"
                           y3="7.13033"
                           yFract="0.98450899"
                           z3="1.78767"
                           zFract="0.2468297"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77325"
                           xFract="0.24483868"
                           y3="1.81936"
                           yFract="0.25120524"
                           z3="0.03244"
                           zFract="0.0044791"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23099"
                           xFract="0.99840746"
                           y3="0.01773"
                           yFract="0.00244804"
                           z3="3.63414"
                           zFract="0.50177811"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19698"
                           xFract="0.99371158"
                           y3="1.85611"
                           yFract="0.25627944"
                           z3="5.40123"
                           zFract="0.74576625"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84234"
                           xFract="0.25437817"
                           y3="0.0635"
                           yFract="0.00876766"
                           z3="5.46829"
                           zFract="0.75502546"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77858"
                           xFract="0.24557461"
                           y3="1.74561"
                           yFract="0.24102233"
                           z3="3.63055"
                           zFract="0.50128243"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21305"
                           xFract="0.99593042"
                           y3="3.68962"
                           yFract="0.50943842"
                           z3="0.08689"
                           zFract="0.0119972"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0433"
                           xFract="0.00597858"
                           y3="5.49095"
                           yFract="0.7581542"
                           z3="1.84119"
                           zFract="0.25421939"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81222"
                           xFract="0.2502194"
                           y3="3.64415"
                           yFract="0.50316022"
                           z3="1.85134"
                           zFract="0.25562083"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8317"
                           xFract="0.25290907"
                           y3="5.32871"
                           yFract="0.73575317"
                           z3="7.21109"
                           zFract="0.9956598"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22507"
                           xFract="0.99759007"
                           y3="3.7275"
                           yFract="0.51466864"
                           z3="3.55313"
                           zFract="0.49059278"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03877"
                           xFract="0.00535311"
                           y3="5.41618"
                           yFract="0.74783045"
                           z3="5.44388"
                           zFract="0.75165509"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.91885"
                           xFract="0.26494217"
                           y3="3.60913"
                           yFract="0.49832489"
                           z3="5.39596"
                           zFract="0.74503861"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93402"
                           xFract="0.26703674"
                           y3="5.42851"
                           yFract="0.7495329"
                           z3="3.74174"
                           zFract="0.51663481"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53147"
                           xFract="0.48760211"
                           y3="7.23244"
                           yFract="0.99860767"
                           z3="7.2269"
                           zFract="0.99784274"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53531"
                           xFract="0.48813231"
                           y3="1.86412"
                           yFract="0.25738541"
                           z3="1.8889"
                           zFract="0.26080687"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42354"
                           xFract="0.74884667"
                           y3="7.2047"
                           yFract="0.99477751"
                           z3="1.85074"
                           zFract="0.25553799"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39744"
                           xFract="0.74524296"
                           y3="1.87062"
                           yFract="0.25828289"
                           z3="0.03322"
                           zFract="0.0045868"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61146"
                           xFract="0.4986466"
                           y3="7.19602"
                           yFract="0.99357903"
                           z3="3.56396"
                           zFract="0.49208812"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64137"
                           xFract="0.50277638"
                           y3="1.77187"
                           yFract="0.24464814"
                           z3="5.33962"
                           zFract="0.73725955"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43077"
                           xFract="0.74984494"
                           y3="7.1314"
                           yFract="0.98465673"
                           z3="5.40523"
                           zFract="0.74631855"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4924"
                           xFract="0.75835441"
                           y3="1.88602"
                           yFract="0.26040922"
                           z3="3.59406"
                           zFract="0.49624413"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58847"
                           xFract="0.4954723"
                           y3="3.51838"
                           yFract="0.48579473"
                           z3="7.22087"
                           zFract="0.99701016"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65807"
                           xFract="0.50508221"
                           y3="5.4101"
                           yFract="0.74699097"
                           z3="1.69785"
                           zFract="0.23442794"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38256"
                           xFract="0.74318842"
                           y3="3.66381"
                           yFract="0.50587475"
                           z3="1.75608"
                           zFract="0.24246796"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39519"
                           xFract="0.74493229"
                           y3="5.43591"
                           yFract="0.75055464"
                           z3="7.20603"
                           zFract="0.99496115"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65024"
                           xFract="0.50400109"
                           y3="3.63648"
                           yFract="0.5021012"
                           z3="3.61302"
                           zFract="0.498862"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57729"
                           xFract="0.49392864"
                           y3="5.51153"
                           yFract="0.76099575"
                           z3="5.44681"
                           zFract="0.75205964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4900"
                           xFract="0.75802303"
                           y3="3.62456"
                           yFract="0.50045537"
                           z3="5.46924"
                           zFract="0.75515663"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41924"
                           xFract="0.74825296"
                           y3="5.36548"
                           yFract="0.74083013"
                           z3="3.58185"
                           zFract="0.49455825"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;;s2s7;;s3;s2s4s8s10;;s6;s12;s8s12s14;s3s10s11s14s15;s12;s4s8s11;;s1s9s18;s3s16s19;s7s8s15;s17s21;s5s6s13s18s22;s12s15s22;s3s11s16s19s21;s9s13s18s20s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s28s29;s6s13s22s24s25s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.892">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20889"
                           xFract="0.99535604"
                           y3="0.00853"
                           yFract="0.00117777"
                           z3="0.01732"
                           zFract="0.00239143"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0093"
                           xFract="0.00128408"
                           y3="1.8231"
                           yFract="0.25172164"
                           z3="1.87883"
                           zFract="0.25941647"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84332"
                           xFract="0.25451348"
                           y3="7.12843"
                           yFract="0.98424665"
                           z3="1.78062"
                           zFract="0.24585628"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7808"
                           xFract="0.24588113"
                           y3="1.80876"
                           yFract="0.24974166"
                           z3="0.0390"
                           zFract="0.00538486"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23017"
                           xFract="0.99829424"
                           y3="0.01554"
                           yFract="0.00214566"
                           z3="3.63737"
                           zFract="0.50222409"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19331"
                           xFract="0.99320486"
                           y3="1.86104"
                           yFract="0.25696014"
                           z3="5.40268"
                           zFract="0.74596646"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84131"
                           xFract="0.25423595"
                           y3="0.05588"
                           yFract="0.00771554"
                           z3="5.45887"
                           zFract="0.75372481"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77001"
                           xFract="0.24439132"
                           y3="1.75096"
                           yFract="0.24176102"
                           z3="3.62447"
                           zFract="0.50044294"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21136"
                           xFract="0.99569708"
                           y3="3.68897"
                           yFract="0.50934867"
                           z3="0.08583"
                           zFract="0.01185084"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05102"
                           xFract="0.00704451"
                           y3="5.49862"
                           yFract="0.75921322"
                           z3="1.84633"
                           zFract="0.25492908"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79652"
                           xFract="0.24805165"
                           y3="3.64256"
                           yFract="0.50294069"
                           z3="1.85334"
                           zFract="0.25589698"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82802"
                           xFract="0.25240096"
                           y3="5.33729"
                           yFract="0.73693784"
                           z3="7.21019"
                           zFract="0.99553553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23143"
                           xFract="0.99846821"
                           y3="3.73125"
                           yFract="0.51518642"
                           z3="3.55304"
                           zFract="0.49058036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04382"
                           xFract="0.00605038"
                           y3="5.41643"
                           yFract="0.74786497"
                           z3="5.44105"
                           zFract="0.75126434"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.90769"
                           xFract="0.26340127"
                           y3="3.60937"
                           yFract="0.49835803"
                           z3="5.38792"
                           zFract="0.7439285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9394"
                           xFract="0.26777958"
                           y3="5.42537"
                           yFract="0.74909935"
                           z3="3.74581"
                           zFract="0.51719677"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53083"
                           xFract="0.48751375"
                           y3="7.22538"
                           yFract="0.99763287"
                           z3="7.23357"
                           zFract="0.99876369"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54181"
                           xFract="0.48902979"
                           y3="1.86621"
                           yFract="0.25767398"
                           z3="1.88388"
                           zFract="0.26011374"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4213"
                           xFract="0.74853739"
                           y3="7.2079"
                           yFract="0.99521935"
                           z3="1.84734"
                           zFract="0.25506854"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39957"
                           xFract="0.74553705"
                           y3="1.87206"
                           yFract="0.25848171"
                           z3="0.03662"
                           zFract="0.00505625"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61317"
                           xFract="0.49888271"
                           y3="7.19804"
                           yFract="0.99385794"
                           z3="3.57226"
                           zFract="0.49323413"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64483"
                           xFract="0.50325411"
                           y3="1.77216"
                           yFract="0.24468818"
                           z3="5.34015"
                           zFract="0.73733273"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41906"
                           xFract="0.7482281"
                           y3="7.13384"
                           yFract="0.98499363"
                           z3="5.40544"
                           zFract="0.74634754"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49134"
                           xFract="0.75820805"
                           y3="1.88142"
                           yFract="0.25977408"
                           z3="3.59528"
                           zFract="0.49641258"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59519"
                           xFract="0.49640015"
                           y3="3.51445"
                           yFract="0.4852521"
                           z3="7.22296"
                           zFract="0.99729873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65718"
                           xFract="0.50495932"
                           y3="5.40891"
                           yFract="0.74682666"
                           z3="1.70898"
                           zFract="0.2359647"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38883"
                           xFract="0.74405414"
                           y3="3.66626"
                           yFract="0.50621303"
                           z3="1.75878"
                           zFract="0.24284076"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38889"
                           xFract="0.74406243"
                           y3="5.43707"
                           yFract="0.75071481"
                           z3="7.20764"
                           zFract="0.99518345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64711"
                           xFract="0.50356892"
                           y3="3.63665"
                           yFract="0.50212467"
                           z3="3.60983"
                           zFract="0.49842154"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5845"
                           xFract="0.49492415"
                           y3="5.50734"
                           yFract="0.76041722"
                           z3="5.43879"
                           zFract="0.75095229"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.48468"
                           xFract="0.75728848"
                           y3="3.62271"
                           yFract="0.50019993"
                           z3="5.46421"
                           zFract="0.75446212"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42824"
                           xFract="0.74949562"
                           y3="5.37043"
                           yFract="0.74151359"
                           z3="3.59199"
                           zFract="0.49595832"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;;s2s7;;s3;s2s4s8s10;;s6;s12;s8s12s14;s3s10s11s14s15;s12;s4s8s11;;s1s9s18;s3s16s19;s7s8s15;s17s21;s5s6s13s18s22;s12s15s22;s3s11s16s19s21;s9s13s18s20s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s28s29;s6s13s22s24s25s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.893">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20949"
                           xFract="0.99543888"
                           y3="0.0075"
                           yFract="0.00103555"
                           z3="0.01296"
                           zFract="0.00178943"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00087"
                           xFract="0.00012012"
                           y3="1.8236"
                           yFract="0.25179067"
                           z3="1.87236"
                           zFract="0.25852313"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85342"
                           xFract="0.25590802"
                           y3="7.12728"
                           yFract="0.98408787"
                           z3="1.77406"
                           zFract="0.24495052"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7879"
                           xFract="0.24686145"
                           y3="1.79861"
                           yFract="0.24834022"
                           z3="0.04516"
                           zFract="0.0062354"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22951"
                           xFract="0.99820311"
                           y3="0.01304"
                           yFract="0.00180048"
                           z3="3.64063"
                           zFract="0.50267421"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19016"
                           xFract="0.99276992"
                           y3="1.8656"
                           yFract="0.25758976"
                           z3="5.40453"
                           zFract="0.7462219"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83959"
                           xFract="0.25399847"
                           y3="0.04837"
                           yFract="0.00667861"
                           z3="5.44967"
                           zFract="0.75245453"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76184"
                           xFract="0.24326326"
                           y3="1.75655"
                           yFract="0.24253285"
                           z3="3.61858"
                           zFract="0.49962969"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21007"
                           xFract="0.99551897"
                           y3="3.68783"
                           yFract="0.50919127"
                           z3="0.08434"
                           zFract="0.01164511"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05817"
                           xFract="0.00803173"
                           y3="5.50581"
                           yFract="0.76020597"
                           z3="1.85107"
                           zFract="0.25558355"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78142"
                           xFract="0.24596674"
                           y3="3.64112"
                           yFract="0.50274186"
                           z3="1.85522"
                           zFract="0.25615656"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82424"
                           xFract="0.25187904"
                           y3="5.34603"
                           yFract="0.7381446"
                           z3="7.20942"
                           zFract="0.99542922"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23798"
                           xFract="0.99937259"
                           y3="3.73426"
                           yFract="0.51560202"
                           z3="3.55351"
                           zFract="0.49064525"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04865"
                           xFract="0.00671727"
                           y3="5.41678"
                           yFract="0.7479133"
                           z3="5.43829"
                           zFract="0.75088326"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.89607"
                           xFract="0.26179685"
                           y3="3.60912"
                           yFract="0.49832351"
                           z3="5.38039"
                           zFract="0.74288881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94347"
                           xFract="0.26834153"
                           y3="5.42253"
                           yFract="0.74870722"
                           z3="3.74856"
                           zFract="0.51757647"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53109"
                           xFract="0.48754964"
                           y3="7.21912"
                           yFract="0.99676853"
                           z3="7.24023"
                           zFract="0.99968326"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54862"
                           xFract="0.48997007"
                           y3="1.86757"
                           yFract="0.25786176"
                           z3="1.87864"
                           zFract="0.25939023"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41906"
                           xFract="0.7482281"
                           y3="7.21147"
                           yFract="0.99571227"
                           z3="1.84368"
                           zFract="0.25456319"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40187"
                           xFract="0.74585462"
                           y3="1.87253"
                           yFract="0.25854661"
                           z3="0.03978"
                           zFract="0.00549256"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61519"
                           xFract="0.49916162"
                           y3="7.20041"
                           yFract="0.99418518"
                           z3="3.58036"
                           zFract="0.49435252"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64845"
                           xFract="0.50375394"
                           y3="1.7725"
                           yFract="0.24473512"
                           z3="5.34107"
                           zFract="0.73745976"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40789"
                           xFract="0.74668582"
                           y3="7.13715"
                           yFract="0.98545065"
                           z3="5.40571"
                           zFract="0.74638482"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48978"
                           xFract="0.75799266"
                           y3="1.87659"
                           yFract="0.25910718"
                           z3="3.59652"
                           zFract="0.49658379"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60173"
                           xFract="0.49730315"
                           y3="3.5112"
                           yFract="0.48480336"
                           z3="7.22486"
                           zFract="0.99756107"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65592"
                           xFract="0.50478535"
                           y3="5.40766"
                           yFract="0.74665407"
                           z3="1.72037"
                           zFract="0.23753736"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3952"
                           xFract="0.74493367"
                           y3="3.66834"
                           yFract="0.50650022"
                           z3="1.76169"
                           zFract="0.24324255"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38309"
                           xFract="0.7432616"
                           y3="5.43826"
                           yFract="0.75087911"
                           z3="7.20931"
                           zFract="0.99541403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64416"
                           xFract="0.5031616"
                           y3="3.63671"
                           yFract="0.50213296"
                           z3="3.60689"
                           zFract="0.49801561"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59221"
                           xFract="0.49598869"
                           y3="5.50249"
                           yFract="0.75974757"
                           z3="5.43133"
                           zFract="0.74992226"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47899"
                           xFract="0.75650284"
                           y3="3.62114"
                           yFract="0.49998316"
                           z3="5.45913"
                           zFract="0.75376071"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43683"
                           xFract="0.75068167"
                           y3="5.37575"
                           yFract="0.74224814"
                           z3="3.60205"
                           zFract="0.49734733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s2;;s5;;s2s7;;s3;s2s4s8s10;;s6;s12;s8s12s14;s3s10s11s14s15;s12;s4s8s11;;s1s9s18;s3s16s19;s7s8s15;s17s21;s5s6s13s18s22;s12s15s22;s3s11s16s19s21;s9s13s18s20s24s26;s17s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s17s21s23s25s28s29;s6s13s22s24s25s28s29s30;s13s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.894">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21015"
                           xFract="0.99553001"
                           y3="0.00658"
                           yFract="0.00090852"
                           z3="0.00853"
                           zFract="0.00117777"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23519"
                           xFract="0.99898737"
                           y3="1.82387"
                           yFract="0.25182795"
                           z3="1.86546"
                           zFract="0.25757043"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86293"
                           xFract="0.2572211"
                           y3="7.1269"
                           yFract="0.9840354"
                           z3="1.7681"
                           zFract="0.2441276"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79453"
                           xFract="0.24777688"
                           y3="1.78894"
                           yFract="0.24700505"
                           z3="0.05087"
                           zFract="0.00702379"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22901"
                           xFract="0.99813408"
                           y3="0.0103"
                           yFract="0.00142216"
                           z3="3.64392"
                           zFract="0.50312847"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18753"
                           xFract="0.99240679"
                           y3="1.86976"
                           yFract="0.25816414"
                           z3="5.40679"
                           zFract="0.74653394"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83725"
                           xFract="0.25367538"
                           y3="0.04105"
                           yFract="0.00566791"
                           z3="5.44074"
                           zFract="0.75122154"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7541"
                           xFract="0.24219457"
                           y3="1.76234"
                           yFract="0.2433323"
                           z3="3.61288"
                           zFract="0.49884267"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20916"
                           xFract="0.99539332"
                           y3="3.68625"
                           yFract="0.50897311"
                           z3="0.08241"
                           zFract="0.01137863"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06471"
                           xFract="0.00893473"
                           y3="5.51254"
                           yFract="0.76113521"
                           z3="1.8554"
                           zFract="0.25618141"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76703"
                           xFract="0.24397986"
                           y3="3.63982"
                           yFract="0.50256237"
                           z3="1.8569"
                           zFract="0.25638852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82042"
                           xFract="0.2513516"
                           y3="5.35482"
                           yFract="0.73935827"
                           z3="7.20874"
                           zFract="0.99533533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0021"
                           xFract="0.00028995"
                           y3="3.73652"
                           yFract="0.51591407"
                           z3="3.55455"
                           zFract="0.49078885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05318"
                           xFract="0.00734274"
                           y3="5.4172"
                           yFract="0.74797129"
                           z3="5.43562"
                           zFract="0.7505146"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.88409"
                           xFract="0.26014273"
                           y3="3.60838"
                           yFract="0.49822134"
                           z3="5.37348"
                           zFract="0.74193472"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94625"
                           xFract="0.26872538"
                           y3="5.42001"
                           yFract="0.74835927"
                           z3="3.74997"
                           zFract="0.51777115"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53224"
                           xFract="0.48770843"
                           y3="7.21362"
                           yFract="0.99600913"
                           z3="0.00424"
                           zFract="0.00058543"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55569"
                           xFract="0.49094625"
                           y3="1.86825"
                           yFract="0.25795565"
                           z3="1.87327"
                           zFract="0.25864878"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41685"
                           xFract="0.74792296"
                           y3="7.21537"
                           yFract="0.99625075"
                           z3="1.83981"
                           zFract="0.25402884"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40431"
                           xFract="0.74619152"
                           y3="1.87205"
                           yFract="0.25848033"
                           z3="0.04269"
                           zFract="0.00589435"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61749"
                           xFract="0.49947919"
                           y3="7.20312"
                           yFract="0.99455936"
                           z3="3.58818"
                           zFract="0.49543226"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65212"
                           xFract="0.50426067"
                           y3="1.7729"
                           yFract="0.24479035"
                           z3="5.34236"
                           zFract="0.73763787"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39733"
                           xFract="0.74522777"
                           y3="7.14133"
                           yFract="0.9860278"
                           z3="5.40607"
                           zFract="0.74643453"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48776"
                           xFract="0.75771375"
                           y3="1.87156"
                           yFract="0.25841267"
                           z3="3.59777"
                           zFract="0.49675638"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6080"
                           xFract="0.49816887"
                           y3="3.50867"
                           yFract="0.48445404"
                           z3="7.22655"
                           zFract="0.99779442"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6543"
                           xFract="0.50456167"
                           y3="5.40632"
                           yFract="0.74646905"
                           z3="1.73199"
                           zFract="0.23914177"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40164"
                           xFract="0.74582287"
                           y3="3.67012"
                           yFract="0.50674599"
                           z3="1.76484"
                           zFract="0.24367748"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37781"
                           xFract="0.74253258"
                           y3="5.43946"
                           yFract="0.7510448"
                           z3="7.21103"
                           zFract="0.99565152"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6414"
                           xFract="0.50278052"
                           y3="3.63664"
                           yFract="0.50212329"
                           z3="3.60418"
                           zFract="0.49764143"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60035"
                           xFract="0.49711261"
                           y3="5.49698"
                           yFract="0.75898678"
                           z3="5.42452"
                           zFract="0.74898198"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.47299"
                           xFract="0.7556744"
                           y3="3.61987"
                           yFract="0.4998078"
                           z3="5.45402"
                           zFract="0.75305515"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44499"
                           xFract="0.75180835"
                           y3="5.38136"
                           yFract="0.74302274"
                           z3="3.61197"
                           zFract="0.49871702"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s2;s5;;s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s3;s4s8s11;s17;s1s2s9s18;s3s16s19;s7s8s15;s21;s2s5s6s18s22;s12s15s22;s3s11s16s17s19s21;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s22s24s25s28s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.895">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21085"
                           xFract="0.99562666"
                           y3="0.00576"
                           yFract="0.0007953"
                           z3="0.00405"
                           zFract="0.0005592"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22722"
                           xFract="0.99788692"
                           y3="1.82387"
                           yFract="0.25182795"
                           z3="1.85819"
                           zFract="0.25656663"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87181"
                           xFract="0.25844719"
                           y3="7.12731"
                           yFract="0.98409201"
                           z3="1.76281"
                           zFract="0.24339719"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8007"
                           xFract="0.24862879"
                           y3="1.77979"
                           yFract="0.24574168"
                           z3="0.05609"
                           zFract="0.00774454"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22865"
                           xFract="0.99808437"
                           y3="0.00736"
                           yFract="0.00101622"
                           z3="3.6472"
                           zFract="0.50358135"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18542"
                           xFract="0.99211546"
                           y3="1.8735"
                           yFract="0.25868054"
                           z3="5.40942"
                           zFract="0.74689708"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83438"
                           xFract="0.25327911"
                           y3="0.03397"
                           yFract="0.00469035"
                           z3="5.43212"
                           zFract="0.75003134"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74683"
                           xFract="0.24119078"
                           y3="1.76825"
                           yFract="0.24414831"
                           z3="3.60737"
                           zFract="0.49808188"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20863"
                           xFract="0.99532014"
                           y3="3.6843"
                           yFract="0.50870387"
                           z3="0.08005"
                           zFract="0.01105278"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07063"
                           xFract="0.00975213"
                           y3="5.51882"
                           yFract="0.76200231"
                           z3="1.8593"
                           zFract="0.25671989"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75344"
                           xFract="0.24210344"
                           y3="3.63864"
                           yFract="0.50239944"
                           z3="1.85832"
                           zFract="0.25658458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81663"
                           xFract="0.2508283"
                           y3="5.36357"
                           yFract="0.74056641"
                           z3="7.20814"
                           zFract="0.99525248"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00872"
                           xFract="0.001204"
                           y3="3.73803"
                           yFract="0.51612256"
                           z3="3.55614"
                           zFract="0.49100838"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05736"
                           xFract="0.00791989"
                           y3="5.41771"
                           yFract="0.7480417"
                           z3="5.43309"
                           zFract="0.75016527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.87187"
                           xFract="0.25845548"
                           y3="3.60714"
                           yFract="0.49805013"
                           z3="5.36726"
                           zFract="0.7410759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94778"
                           xFract="0.26893663"
                           y3="5.41786"
                           yFract="0.74806242"
                           z3="3.75003"
                           zFract="0.51777944"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53428"
                           xFract="0.4879901"
                           y3="7.20886"
                           yFract="0.9953519"
                           z3="0.01056"
                           zFract="0.00145806"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56297"
                           xFract="0.49195142"
                           y3="1.86828"
                           yFract="0.25795979"
                           z3="1.86782"
                           zFract="0.25789628"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41466"
                           xFract="0.74762058"
                           y3="7.21953"
                           yFract="0.99682514"
                           z3="1.83576"
                           zFract="0.25346965"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40691"
                           xFract="0.74655051"
                           y3="1.87067"
                           yFract="0.25828979"
                           z3="0.04531"
                           zFract="0.00625611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62002"
                           xFract="0.49982851"
                           y3="7.20621"
                           yFract="0.994986"
                           z3="3.59568"
                           zFract="0.49646781"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65577"
                           xFract="0.50476464"
                           y3="1.77337"
                           yFract="0.24485525"
                           z3="5.34404"
                           zFract="0.73786984"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38745"
                           xFract="0.7438636"
                           y3="7.14635"
                           yFract="0.98672093"
                           z3="5.40657"
                           zFract="0.74650357"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48531"
                           xFract="0.75737547"
                           y3="1.86636"
                           yFract="0.25769469"
                           z3="3.5990"
                           zFract="0.49692621"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61389"
                           xFract="0.49898212"
                           y3="3.50689"
                           yFract="0.48420827"
                           z3="7.22801"
                           zFract="0.997996"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65238"
                           xFract="0.50429657"
                           y3="5.40484"
                           yFract="0.7462647"
                           z3="1.74379"
                           zFract="0.24077104"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40815"
                           xFract="0.74672172"
                           y3="3.67165"
                           yFract="0.50695724"
                           z3="1.76825"
                           zFract="0.24414831"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37308"
                           xFract="0.74187949"
                           y3="5.44065"
                           yFract="0.75120911"
                           z3="7.21282"
                           zFract="0.99589867"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63885"
                           xFract="0.50242844"
                           y3="3.63642"
                           yFract="0.50209292"
                           z3="3.60169"
                           zFract="0.49729763"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60882"
                           xFract="0.49828209"
                           y3="5.4908"
                           yFract="0.75813349"
                           z3="5.4184"
                           zFract="0.74813698"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46672"
                           xFract="0.75480868"
                           y3="3.61892"
                           yFract="0.49967663"
                           z3="5.44892"
                           zFract="0.75235098"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45273"
                           xFract="0.75287704"
                           y3="5.38724"
                           yFract="0.74383461"
                           z3="3.62167"
                           zFract="0.50005633"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s2;s5;;s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s3;s4s8s11;s17;s1s2s9s18;s3s16s19;s7s8s15;s21;s2s5s6s18s22;s12s15s22;s3s11s16s17s19s21;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s22s24s25s28s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.896">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21157"
                           xFract="0.99572608"
                           y3="0.00503"
                           yFract="0.00069451"
                           z3="7.24202"
                           zFract="0.99993041"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21949"
                           xFract="0.99681962"
                           y3="1.8236"
                           yFract="0.25179067"
                           z3="1.85059"
                           zFract="0.25551728"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88005"
                           xFract="0.25958492"
                           y3="7.12849"
                           yFract="0.98425494"
                           z3="1.75828"
                           zFract="0.24277172"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80643"
                           xFract="0.24941995"
                           y3="1.77117"
                           yFract="0.24455149"
                           z3="0.06078"
                           zFract="0.0083921"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22844"
                           xFract="0.99805537"
                           y3="0.00432"
                           yFract="0.00059648"
                           z3="3.65047"
                           zFract="0.50403285"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18381"
                           xFract="0.99189316"
                           y3="1.87681"
                           yFract="0.25913756"
                           z3="5.41242"
                           zFract="0.7473113"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83107"
                           xFract="0.25282208"
                           y3="0.0272"
                           yFract="0.0037556"
                           z3="5.42385"
                           zFract="0.74888948"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74003"
                           xFract="0.24025188"
                           y3="1.77424"
                           yFract="0.24497537"
                           z3="3.60203"
                           zFract="0.49734457"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20847"
                           xFract="0.99529805"
                           y3="3.68203"
                           yFract="0.50839045"
                           z3="0.07723"
                           zFract="0.01066341"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07589"
                           xFract="0.01047839"
                           y3="5.52466"
                           yFract="0.76280866"
                           z3="1.86277"
                           zFract="0.25719901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74073"
                           xFract="0.24034853"
                           y3="3.63756"
                           yFract="0.50225032"
                           z3="1.85941"
                           zFract="0.25673508"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8129"
                           xFract="0.25031329"
                           y3="5.37219"
                           yFract="0.7417566"
                           z3="7.20759"
                           zFract="0.99517654"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01524"
                           xFract="0.00210424"
                           y3="3.7388"
                           yFract="0.51622887"
                           z3="3.55828"
                           zFract="0.49130386"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06112"
                           xFract="0.00843905"
                           y3="5.4183"
                           yFract="0.74812317"
                           z3="5.43072"
                           zFract="0.74983804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85951"
                           xFract="0.25674889"
                           y3="3.6054"
                           yFract="0.49780988"
                           z3="5.36181"
                           zFract="0.7403234"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94812"
                           xFract="0.26898358"
                           y3="5.41608"
                           yFract="0.74781665"
                           z3="3.74875"
                           zFract="0.5176027"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53719"
                           xFract="0.48839189"
                           y3="7.20478"
                           yFract="0.99478856"
                           z3="0.01655"
                           zFract="0.00228511"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57042"
                           xFract="0.49298007"
                           y3="1.86771"
                           yFract="0.25788109"
                           z3="1.86236"
                           zFract="0.2571424"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41251"
                           xFract="0.74732372"
                           y3="7.2239"
                           yFract="0.99742852"
                           z3="1.83159"
                           zFract="0.25289388"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40964"
                           xFract="0.74692745"
                           y3="1.8684"
                           yFract="0.25797636"
                           z3="0.04762"
                           zFract="0.00657506"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62273"
                           xFract="0.50020269"
                           y3="7.20966"
                           yFract="0.99546236"
                           z3="3.60279"
                           zFract="0.49744951"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6593"
                           xFract="0.50525204"
                           y3="1.77395"
                           yFract="0.24493533"
                           z3="5.34609"
                           zFract="0.73815289"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37831"
                           xFract="0.74260161"
                           y3="7.15218"
                           yFract="0.9875259"
                           z3="5.40726"
                           zFract="0.74659884"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48248"
                           xFract="0.75698472"
                           y3="1.86102"
                           yFract="0.25695738"
                           z3="3.60023"
                           zFract="0.49709604"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61934"
                           xFract="0.49973462"
                           y3="3.5059"
                           yFract="0.48407158"
                           z3="7.22923"
                           zFract="0.99816445"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65018"
                           xFract="0.50399281"
                           y3="5.40319"
                           yFract="0.74603688"
                           z3="1.75574"
                           zFract="0.24242101"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4147"
                           xFract="0.7476261"
                           y3="3.67297"
                           yFract="0.5071395"
                           z3="1.77195"
                           zFract="0.24465918"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3689"
                           xFract="0.74130234"
                           y3="5.44181"
                           yFract="0.75136927"
                           z3="7.21467"
                           zFract="0.9961541"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63653"
                           xFract="0.5021081"
                           y3="3.63602"
                           yFract="0.50203769"
                           z3="3.59938"
                           zFract="0.49697868"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61754"
                           xFract="0.49948609"
                           y3="5.48396"
                           yFract="0.75718907"
                           z3="5.41301"
                           zFract="0.74739276"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.46022"
                           xFract="0.75391121"
                           y3="3.61826"
                           yFract="0.4995855"
                           z3="5.44384"
                           zFract="0.75164956"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46003"
                           xFract="0.75388497"
                           y3="5.39333"
                           yFract="0.74467548"
                           z3="3.63108"
                           zFract="0.5013556"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1s5;;s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s3;s4s8s11;s17;s2s9s18;s3s16s19;s7s8s15;s21;s2s5s6s18s22;s12s15s22;s3s11s16s17s19s21;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s22s24s25s28s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.897">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21232"
                           xFract="0.99582963"
                           y3="0.00438"
                           yFract="0.00060476"
                           z3="7.23741"
                           zFract="0.99929389"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21202"
                           xFract="0.99578821"
                           y3="1.8230"
                           yFract="0.25170783"
                           z3="1.84272"
                           zFract="0.25443064"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88763"
                           xFract="0.26063151"
                           y3="7.13044"
                           yFract="0.98452418"
                           z3="1.75456"
                           zFract="0.24225809"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8117"
                           xFract="0.2501476"
                           y3="1.76312"
                           yFract="0.24343999"
                           z3="0.06491"
                           zFract="0.00896235"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22836"
                           xFract="0.99804433"
                           y3="0.00121"
                           yFract="0.00016707"
                           z3="3.65369"
                           zFract="0.50447744"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18268"
                           xFract="0.99173713"
                           y3="1.87968"
                           yFract="0.25953383"
                           z3="5.41577"
                           zFract="0.74777384"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.8274"
                           xFract="0.25231535"
                           y3="0.02079"
                           yFract="0.00287055"
                           z3="5.41596"
                           zFract="0.74780008"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73374"
                           xFract="0.2393834"
                           y3="1.78023"
                           yFract="0.24580243"
                           z3="3.59686"
                           zFract="0.49663073"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20866"
                           xFract="0.99532428"
                           y3="3.6795"
                           yFract="0.50804112"
                           z3="0.07395"
                           zFract="0.01021053"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08049"
                           xFract="0.01111353"
                           y3="5.53007"
                           yFract="0.76355563"
                           z3="1.86579"
                           zFract="0.25761599"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72896"
                           xFract="0.23872341"
                           y3="3.63657"
                           yFract="0.50211363"
                           z3="1.8601"
                           zFract="0.25683035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80928"
                           xFract="0.24981346"
                           y3="5.38062"
                           yFract="0.74292056"
                           z3="7.20707"
                           zFract="0.99510475"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02156"
                           xFract="0.00297686"
                           y3="3.73883"
                           yFract="0.51623301"
                           z3="3.56096"
                           zFract="0.4916739"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06442"
                           xFract="0.00889469"
                           y3="5.41896"
                           yFract="0.7482143"
                           z3="5.42855"
                           zFract="0.74953842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84708"
                           xFract="0.25503264"
                           y3="3.60317"
                           yFract="0.49750198"
                           z3="5.35719"
                           zFract="0.7396855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94732"
                           xFract="0.26887312"
                           y3="5.4147"
                           yFract="0.7476261"
                           z3="3.74615"
                           zFract="0.51724371"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54096"
                           xFract="0.48891243"
                           y3="7.20136"
                           yFract="0.99431635"
                           z3="0.02215"
                           zFract="0.00305833"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5780"
                           xFract="0.49402667"
                           y3="1.86658"
                           yFract="0.25772507"
                           z3="1.85693"
                           zFract="0.25639266"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41041"
                           xFract="0.74703377"
                           y3="7.22841"
                           yFract="0.99805123"
                           z3="1.82732"
                           zFract="0.25230431"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41251"
                           xFract="0.74732372"
                           y3="1.8653"
                           yFract="0.25754834"
                           z3="0.0496"
                           zFract="0.00684844"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62559"
                           xFract="0.50059758"
                           y3="7.21347"
                           yFract="0.99598842"
                           z3="3.60947"
                           zFract="0.49837184"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66262"
                           xFract="0.50571044"
                           y3="1.77464"
                           yFract="0.2450306"
                           z3="5.34851"
                           zFract="0.73848702"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36996"
                           xFract="0.7414487"
                           y3="7.15881"
                           yFract="0.98844132"
                           z3="5.40819"
                           zFract="0.74672725"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47931"
                           xFract="0.75654703"
                           y3="1.85557"
                           yFract="0.25620488"
                           z3="3.60143"
                           zFract="0.49726173"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6243"
                           xFract="0.50041947"
                           y3="3.50571"
                           yFract="0.48404534"
                           z3="7.23023"
                           zFract="0.99830253"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64774"
                           xFract="0.50365591"
                           y3="5.40136"
                           yFract="0.7457842"
                           z3="1.76783"
                           zFract="0.24409032"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.4213"
                           xFract="0.74853739"
                           y3="3.67413"
                           yFract="0.50729967"
                           z3="1.77594"
                           zFract="0.2452101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3653"
                           xFract="0.74080528"
                           y3="5.44291"
                           yFract="0.75152115"
                           z3="7.21658"
                           zFract="0.99641782"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63444"
                           xFract="0.50181953"
                           y3="3.63542"
                           yFract="0.50195484"
                           z3="3.59725"
                           zFract="0.49668458"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62643"
                           xFract="0.50071356"
                           y3="5.47645"
                           yFract="0.75615214"
                           z3="5.40835"
                           zFract="0.74674934"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45355"
                           xFract="0.75299026"
                           y3="3.6179"
                           yFract="0.4995358"
                           z3="5.43881"
                           zFract="0.75095505"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46691"
                           xFract="0.75483492"
                           y3="5.39962"
                           yFract="0.74554396"
                           z3="3.64016"
                           zFract="0.50260931"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s2;s1s5;;s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s3;s4s8s11;s17;s2s9s18;s3s16s19;s7s8s15;s21;s2s5s6s18s22;s12s15s22;s3s11s16s17s19s21;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s22s24s25s28s29s30;s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.898">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21308"
                           xFract="0.99593457"
                           y3="0.00379"
                           yFract="0.0005233"
                           z3="7.23272"
                           zFract="0.99864633"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20481"
                           xFract="0.9947927"
                           y3="1.82208"
                           yFract="0.2515808"
                           z3="1.83462"
                           zFract="0.25331224"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89451"
                           xFract="0.26158146"
                           y3="7.13316"
                           yFract="0.98489974"
                           z3="1.75172"
                           zFract="0.24186596"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81654"
                           xFract="0.25081588"
                           y3="1.75563"
                           yFract="0.24240582"
                           z3="0.06845"
                           zFract="0.00945113"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2284"
                           xFract="0.99804985"
                           y3="7.24065"
                           yFract="0.99974125"
                           z3="3.65686"
                           zFract="0.50491514"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18203"
                           xFract="0.99164739"
                           y3="1.88209"
                           yFract="0.25986659"
                           z3="5.41944"
                           zFract="0.74828057"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82343"
                           xFract="0.2517672"
                           y3="0.01477"
                           yFract="0.00203934"
                           z3="5.40848"
                           zFract="0.74676729"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72794"
                           xFract="0.23858257"
                           y3="1.7862"
                           yFract="0.24662673"
                           z3="3.59184"
                           zFract="0.4959376"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20917"
                           xFract="0.9953947"
                           y3="3.67673"
                           yFract="0.50765866"
                           z3="0.0702"
                           zFract="0.00969275"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08441"
                           xFract="0.01165478"
                           y3="5.53508"
                           yFract="0.76424738"
                           z3="1.86836"
                           zFract="0.25797084"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71819"
                           xFract="0.23723636"
                           y3="3.63566"
                           yFract="0.50198798"
                           z3="1.86035"
                           zFract="0.25686487"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80582"
                           xFract="0.24933573"
                           y3="5.38882"
                           yFract="0.74405276"
                           z3="7.20656"
                           zFract="0.99503433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02757"
                           xFract="0.00380668"
                           y3="3.73813"
                           yFract="0.51613636"
                           z3="3.56417"
                           zFract="0.49211711"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0672"
                           xFract="0.00927853"
                           y3="5.4197"
                           yFract="0.74831647"
                           z3="5.4266"
                           zFract="0.74926918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83468"
                           xFract="0.25332053"
                           y3="3.60046"
                           yFract="0.4971278"
                           z3="5.35343"
                           zFract="0.73916635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94546"
                           xFract="0.2686163"
                           y3="5.41372"
                           yFract="0.74749079"
                           z3="3.74228"
                           zFract="0.51670937"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54556"
                           xFract="0.48954757"
                           y3="7.19855"
                           yFract="0.99392836"
                           z3="0.02727"
                           zFract="0.00376526"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58568"
                           xFract="0.49508707"
                           y3="1.86495"
                           yFract="0.25750001"
                           z3="1.85158"
                           zFract="0.25565397"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40836"
                           xFract="0.74675072"
                           y3="7.23303"
                           yFract="0.99868913"
                           z3="1.82298"
                           zFract="0.25170507"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41548"
                           xFract="0.7477338"
                           y3="1.8614"
                           yFract="0.25700985"
                           z3="0.05121"
                           zFract="0.00707074"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62854"
                           xFract="0.5010049"
                           y3="7.21763"
                           yFract="0.9965628"
                           z3="3.6157"
                           zFract="0.49923204"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66566"
                           xFract="0.50613018"
                           y3="1.77547"
                           yFract="0.2451452"
                           z3="5.35132"
                           zFract="0.73887501"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36243"
                           xFract="0.74040901"
                           y3="7.16619"
                           yFract="0.9894603"
                           z3="5.40941"
                           zFract="0.7468957"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47585"
                           xFract="0.75606929"
                           y3="1.85002"
                           yFract="0.25543857"
                           z3="3.6026"
                           zFract="0.49742327"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62873"
                           xFract="0.50103113"
                           y3="3.50633"
                           yFract="0.48413095"
                           z3="7.2310"
                           zFract="0.99840884"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6451"
                           xFract="0.50329139"
                           y3="5.39932"
                           yFract="0.74550253"
                           z3="1.78002"
                           zFract="0.24577343"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42794"
                           xFract="0.7494542"
                           y3="3.67517"
                           yFract="0.50744326"
                           z3="1.78023"
                           zFract="0.24580243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36226"
                           xFract="0.74038553"
                           y3="5.44393"
                           yFract="0.75166199"
                           z3="7.21858"
                           zFract="0.99669397"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63255"
                           xFract="0.50155857"
                           y3="3.63459"
                           yFract="0.50184024"
                           z3="3.59529"
                           zFract="0.49641396"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63537"
                           xFract="0.50194794"
                           y3="5.4683"
                           yFract="0.75502684"
                           z3="5.40444"
                           zFract="0.74620947"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44675"
                           xFract="0.75205136"
                           y3="3.61782"
                           yFract="0.49952475"
                           z3="5.43384"
                           zFract="0.75026883"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47337"
                           xFract="0.75572687"
                           y3="5.40606"
                           yFract="0.74643315"
                           z3="3.64884"
                           zFract="0.50380779"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s3;s4s8s11;s5s17;s2s9s18;s3s16s19;s7s8s15;s5s21;s2s6s18s22;s12s15s22;s3s11s16s17s19s21;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s22s24s25s28s29s30;s5s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.899">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21384"
                           xFract="0.9960395"
                           y3="0.00325"
                           yFract="0.00044874"
                           z3="7.22797"
                           zFract="0.99799048"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19788"
                           xFract="0.99383585"
                           y3="1.82081"
                           yFract="0.25140545"
                           z3="1.82634"
                           zFract="0.252169"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90069"
                           xFract="0.26243475"
                           y3="7.13665"
                           yFract="0.98538162"
                           z3="1.7498"
                           zFract="0.24160086"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82096"
                           xFract="0.25142616"
                           y3="1.74873"
                           yFract="0.24145312"
                           z3="0.0714"
                           zFract="0.00985844"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22857"
                           xFract="0.99807332"
                           y3="7.23763"
                           yFract="0.99932427"
                           z3="3.65996"
                           zFract="0.50534316"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18182"
                           xFract="0.99161839"
                           y3="1.88403"
                           yFract="0.26013445"
                           z3="5.42342"
                           zFract="0.7488301"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81926"
                           xFract="0.25119144"
                           y3="0.00917"
                           yFract="0.00126613"
                           z3="5.40142"
                           zFract="0.74579249"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72266"
                           xFract="0.23785354"
                           y3="1.79209"
                           yFract="0.24743998"
                           z3="3.58695"
                           zFract="0.49526243"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2100"
                           xFract="0.9955093"
                           y3="3.67378"
                           yFract="0.50725134"
                           z3="0.06598"
                           zFract="0.00911008"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08764"
                           xFract="0.01210075"
                           y3="5.5397"
                           yFract="0.76488528"
                           z3="1.87046"
                           zFract="0.25826079"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70847"
                           xFract="0.23589428"
                           y3="3.63482"
                           yFract="0.501872"
                           z3="1.8601"
                           zFract="0.25683035"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80255"
                           xFract="0.24888423"
                           y3="5.39674"
                           yFract="0.74514631"
                           z3="7.20606"
                           zFract="0.99496529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0332"
                           xFract="0.00458404"
                           y3="3.73671"
                           yFract="0.5159403"
                           z3="3.56789"
                           zFract="0.49263075"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06945"
                           xFract="0.0095892"
                           y3="5.4205"
                           yFract="0.74842693"
                           z3="5.42491"
                           zFract="0.74903583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82237"
                           xFract="0.25162084"
                           y3="3.59729"
                           yFract="0.4966901"
                           z3="5.35059"
                           zFract="0.73877422"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94261"
                           xFract="0.26822279"
                           y3="5.41317"
                           yFract="0.74741485"
                           z3="3.73717"
                           zFract="0.51600381"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55098"
                           xFract="0.49029592"
                           y3="7.1963"
                           yFract="0.99361769"
                           z3="0.03186"
                           zFract="0.00439902"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59343"
                           xFract="0.49615714"
                           y3="1.86285"
                           yFract="0.25721006"
                           z3="1.84633"
                           zFract="0.25492908"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40639"
                           xFract="0.74647871"
                           y3="7.23768"
                           yFract="0.99933117"
                           z3="1.81862"
                           zFract="0.25110307"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41855"
                           xFract="0.74815769"
                           y3="1.85677"
                           yFract="0.25637057"
                           z3="0.05242"
                           zFract="0.00723781"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63156"
                           xFract="0.50142188"
                           y3="7.22213"
                           yFract="0.99718413"
                           z3="3.62146"
                           zFract="0.50002734"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66835"
                           xFract="0.5065016"
                           y3="1.77645"
                           yFract="0.24528051"
                           z3="5.35451"
                           zFract="0.73931547"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.35576"
                           xFract="0.73948806"
                           y3="7.17431"
                           yFract="0.99058146"
                           z3="5.41094"
                           zFract="0.74710695"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47214"
                           xFract="0.75555704"
                           y3="1.8444"
                           yFract="0.2546626"
                           z3="3.60373"
                           zFract="0.4975793"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6326"
                           xFract="0.50156548"
                           y3="3.50777"
                           yFract="0.48432977"
                           z3="7.23156"
                           zFract="0.99848616"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64229"
                           xFract="0.50290341"
                           y3="5.39706"
                           yFract="0.74519049"
                           z3="1.79228"
                           zFract="0.24746621"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43461"
                           xFract="0.75037515"
                           y3="3.67613"
                           yFract="0.50757581"
                           z3="1.78484"
                           zFract="0.24643895"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35981"
                           xFract="0.74004725"
                           y3="5.44486"
                           yFract="0.7517904"
                           z3="7.22066"
                           zFract="0.99698116"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63088"
                           xFract="0.50132799"
                           y3="3.63351"
                           yFract="0.50169112"
                           z3="3.59348"
                           zFract="0.49616404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64429"
                           xFract="0.50317955"
                           y3="5.45952"
                           yFract="0.75381455"
                           z3="5.40125"
                           zFract="0.74576902"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43985"
                           xFract="0.75109865"
                           y3="3.61799"
                           yFract="0.49954822"
                           z3="5.42896"
                           zFract="0.74959503"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47943"
                           xFract="0.7565636"
                           y3="5.41263"
                           yFract="0.74734029"
                           z3="3.65708"
                           zFract="0.50494551"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s3;s4s8s11;s5s17;s2s9s18;s3s16s19;s7s8s15;s5s21;s2s6s18s22;s12s15s22;s3s11s16s17s19s21;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s22s24s25s28s29s30;s5s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.900">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2146"
                           xFract="0.99614444"
                           y3="0.00276"
                           yFract="0.00038108"
                           z3="7.22313"
                           zFract="0.9973222"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19124"
                           xFract="0.99291904"
                           y3="1.81919"
                           yFract="0.25118177"
                           z3="1.81793"
                           zFract="0.2510078"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90617"
                           xFract="0.2631914"
                           y3="7.1409"
                           yFract="0.98596843"
                           z3="1.74884"
                           zFract="0.24146831"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82496"
                           xFract="0.25197845"
                           y3="1.74242"
                           yFract="0.24058187"
                           z3="0.07372"
                           zFract="0.01017877"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22885"
                           xFract="0.99811198"
                           y3="7.23474"
                           yFract="0.99892524"
                           z3="3.66296"
                           zFract="0.50575739"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18202"
                           xFract="0.99164601"
                           y3="1.88549"
                           yFract="0.26033604"
                           z3="5.42767"
                           zFract="0.74941692"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81495"
                           xFract="0.25059634"
                           y3="0.00402"
                           yFract="0.00055506"
                           z3="5.39479"
                           zFract="0.74487706"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71791"
                           xFract="0.2371977"
                           y3="1.79784"
                           yFract="0.2482339"
                           z3="3.5822"
                           zFract="0.49460658"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21112"
                           xFract="0.99566394"
                           y3="3.67067"
                           yFract="0.50682193"
                           z3="0.06126"
                           zFract="0.00845838"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09018"
                           xFract="0.01245146"
                           y3="5.54393"
                           yFract="0.76546933"
                           z3="1.87211"
                           zFract="0.25848862"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69984"
                           xFract="0.23470271"
                           y3="3.63403"
                           yFract="0.50176292"
                           z3="1.85929"
                           zFract="0.25671851"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79951"
                           xFract="0.24846449"
                           y3="5.40435"
                           yFract="0.74619704"
                           z3="7.20556"
                           zFract="0.99489625"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03835"
                           xFract="0.00529512"
                           y3="3.73458"
                           yFract="0.5156462"
                           z3="3.57212"
                           zFract="0.4932148"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0711"
                           xFract="0.00981702"
                           y3="5.42135"
                           yFract="0.74854429"
                           z3="5.42348"
                           zFract="0.74883839"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81024"
                           xFract="0.24994601"
                           y3="3.59369"
                           yFract="0.49619304"
                           z3="5.34868"
                           zFract="0.7385105"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93883"
                           xFract="0.26770087"
                           y3="5.41303"
                           yFract="0.74739552"
                           z3="3.73088"
                           zFract="0.51513533"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55719"
                           xFract="0.49115336"
                           y3="7.19458"
                           yFract="0.99338021"
                           z3="0.03586"
                           zFract="0.00495131"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60123"
                           xFract="0.49723411"
                           y3="1.86032"
                           yFract="0.25686073"
                           z3="1.84122"
                           zFract="0.25422353"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4045"
                           xFract="0.74621776"
                           y3="7.24233"
                           yFract="0.99997321"
                           z3="1.81426"
                           zFract="0.25050107"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42168"
                           xFract="0.74858986"
                           y3="1.85147"
                           yFract="0.25563878"
                           z3="0.0532"
                           zFract="0.00734551"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6346"
                           xFract="0.50184162"
                           y3="7.22695"
                           yFract="0.99784964"
                           z3="3.62673"
                           zFract="0.50075499"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67062"
                           xFract="0.50681503"
                           y3="1.77761"
                           yFract="0.24544068"
                           z3="5.3581"
                           zFract="0.73981115"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34998"
                           xFract="0.73868999"
                           y3="7.18313"
                           yFract="0.99179927"
                           z3="5.41284"
                           zFract="0.74736929"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46822"
                           xFract="0.75501579"
                           y3="1.83873"
                           yFract="0.25387972"
                           z3="3.60481"
                           zFract="0.49772842"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6359"
                           xFract="0.50202112"
                           y3="3.51002"
                           yFract="0.48464044"
                           z3="7.23193"
                           zFract="0.99853725"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63935"
                           xFract="0.50249747"
                           y3="5.39458"
                           yFract="0.74484807"
                           z3="1.80459"
                           zFract="0.2491659"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44133"
                           xFract="0.751303"
                           y3="3.67705"
                           yFract="0.50770284"
                           z3="1.78977"
                           zFract="0.24711965"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35796"
                           xFract="0.73979182"
                           y3="5.44568"
                           yFract="0.75190362"
                           z3="7.22285"
                           zFract="0.99728354"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62939"
                           xFract="0.50112226"
                           y3="3.63215"
                           yFract="0.50150334"
                           z3="3.59182"
                           zFract="0.49593484"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65308"
                           xFract="0.50439322"
                           y3="5.45013"
                           yFract="0.75251804"
                           z3="5.39876"
                           zFract="0.74542521"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43292"
                           xFract="0.7501418"
                           y3="3.61839"
                           yFract="0.49960345"
                           z3="5.42416"
                           zFract="0.74893228"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48508"
                           xFract="0.75734371"
                           y3="5.41932"
                           yFract="0.748264"
                           z3="3.66484"
                           zFract="0.50601696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;s7;s2;s3;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s3s10s11s13s14s15;s3;s4s8s11;s5s17;s2s9s18;s3s16s19;s7s8s15;s5s21;s2s6s18s22;s12s15s22;s3s11s16s17s19s21;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s12s15s16s21s23s25s28s29;s6s22s24s25s28s29s30;s5s19s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.901">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21535"
                           xFract="0.99624799"
                           y3="0.00228"
                           yFract="0.00031481"
                           z3="7.21822"
                           zFract="0.99664426"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18491"
                           xFract="0.99204504"
                           y3="1.8172"
                           yFract="0.250907"
                           z3="1.80943"
                           zFract="0.24983417"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91093"
                           xFract="0.26384863"
                           y3="7.1459"
                           yFract="0.98665879"
                           z3="1.74887"
                           zFract="0.24147245"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82856"
                           xFract="0.25247552"
                           y3="1.73672"
                           yFract="0.23979486"
                           z3="0.07539"
                           zFract="0.01040935"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22924"
                           xFract="0.99816583"
                           y3="7.23204"
                           yFract="0.99855244"
                           z3="3.66586"
                           zFract="0.5061578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18261"
                           xFract="0.99172747"
                           y3="1.88645"
                           yFract="0.26046859"
                           z3="5.43218"
                           zFract="0.75003963"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81058"
                           xFract="0.24999296"
                           y3="7.24186"
                           yFract="0.99990832"
                           z3="5.38862"
                           zFract="0.74402515"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71368"
                           xFract="0.23661364"
                           y3="1.80343"
                           yFract="0.24900573"
                           z3="3.57755"
                           zFract="0.49396454"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2125"
                           xFract="0.99585448"
                           y3="3.66745"
                           yFract="0.50637733"
                           z3="0.05606"
                           zFract="0.0077404"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0920"
                           xFract="0.01270275"
                           y3="5.54779"
                           yFract="0.76600229"
                           z3="1.87328"
                           zFract="0.25865016"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69232"
                           xFract="0.2336644"
                           y3="3.63327"
                           yFract="0.50165799"
                           z3="1.85787"
                           zFract="0.25652245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79671"
                           xFract="0.24807788"
                           y3="5.41163"
                           yFract="0.74720222"
                           z3="7.20504"
                           zFract="0.99482446"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04295"
                           xFract="0.00593025"
                           y3="3.73175"
                           yFract="0.51525546"
                           z3="3.57684"
                           zFract="0.4938665"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07215"
                           xFract="0.009962"
                           y3="5.42226"
                           yFract="0.74866994"
                           z3="5.42236"
                           zFract="0.74868375"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79835"
                           xFract="0.24830432"
                           y3="3.5897"
                           yFract="0.49564213"
                           z3="5.34775"
                           zFract="0.73838209"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93421"
                           xFract="0.26706297"
                           y3="5.41331"
                           yFract="0.74743418"
                           z3="3.72347"
                           zFract="0.51411221"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.56417"
                           xFract="0.49211711"
                           y3="7.19334"
                           yFract="0.993209"
                           z3="0.03923"
                           zFract="0.00541662"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60907"
                           xFract="0.49831661"
                           y3="1.85742"
                           yFract="0.25646032"
                           z3="1.83627"
                           zFract="0.25354006"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40271"
                           xFract="0.7459706"
                           y3="0.00437"
                           yFract="0.00060338"
                           z3="1.80994"
                           zFract="0.24990459"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42484"
                           xFract="0.74902617"
                           y3="1.84555"
                           yFract="0.25482139"
                           z3="0.05352"
                           zFract="0.00738969"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63762"
                           xFract="0.5022586"
                           y3="7.23207"
                           yFract="0.99855658"
                           z3="3.63151"
                           zFract="0.50141498"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67239"
                           xFract="0.50705942"
                           y3="1.77898"
                           yFract="0.24562984"
                           z3="5.3621"
                           zFract="0.74036344"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3451"
                           xFract="0.73801619"
                           y3="7.19263"
                           yFract="0.99311097"
                           z3="5.41514"
                           zFract="0.74768686"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46416"
                           xFract="0.75445521"
                           y3="1.83301"
                           yFract="0.25308994"
                           z3="3.60585"
                           zFract="0.49787201"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63862"
                           xFract="0.50239668"
                           y3="3.51309"
                           yFract="0.48506432"
                           z3="7.23213"
                           zFract="0.99856486"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63633"
                           xFract="0.50208049"
                           y3="5.39189"
                           yFract="0.74447665"
                           z3="1.81691"
                           zFract="0.25086696"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44808"
                           xFract="0.75223499"
                           y3="3.67795"
                           yFract="0.50782711"
                           z3="1.79501"
                           zFract="0.24784316"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35672"
                           xFract="0.73962061"
                           y3="5.44636"
                           yFract="0.75199751"
                           z3="7.22516"
                           zFract="0.99760249"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62807"
                           xFract="0.50094"
                           y3="3.63049"
                           yFract="0.50127414"
                           z3="3.59031"
                           zFract="0.49572635"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66166"
                           xFract="0.50557789"
                           y3="5.44016"
                           yFract="0.75114145"
                           z3="5.39694"
                           zFract="0.74517392"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42599"
                           xFract="0.74918495"
                           y3="3.61899"
                           yFract="0.4996863"
                           z3="5.41948"
                           zFract="0.74828609"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49034"
                           xFract="0.75806998"
                           y3="5.42611"
                           yFract="0.74920152"
                           z3="3.67209"
                           zFract="0.507018"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;;s2;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s2s18;s2s9s18s19;s3s7s16;s8s15;s5s21;s2s6s18s19s22;s12s15s22;s3s11s16s17s21;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s21s23s25s28s29;s6s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.902">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2161"
                           xFract="0.99635155"
                           y3="0.00181"
                           yFract="0.00024991"
                           z3="7.21324"
                           zFract="0.99595666"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17892"
                           xFract="0.99121798"
                           y3="1.81484"
                           yFract="0.25058115"
                           z3="1.80088"
                           zFract="0.24865365"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91498"
                           xFract="0.26440782"
                           y3="7.15163"
                           yFract="0.98744996"
                           z3="1.74991"
                           zFract="0.24161604"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83179"
                           xFract="0.2529215"
                           y3="1.73163"
                           yFract="0.23909206"
                           z3="0.07641"
                           zFract="0.01055019"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.22971"
                           xFract="0.99823073"
                           y3="7.22958"
                           yFract="0.99821278"
                           z3="3.66862"
                           zFract="0.50653888"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18356"
                           xFract="0.99185864"
                           y3="1.88691"
                           yFract="0.2605321"
                           z3="5.43691"
                           zFract="0.75069271"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80623"
                           xFract="0.24939234"
                           y3="7.23765"
                           yFract="0.99932703"
                           z3="5.3829"
                           zFract="0.74323537"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7100"
                           xFract="0.23610553"
                           y3="1.80881"
                           yFract="0.24974857"
                           z3="3.57299"
                           zFract="0.49333492"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21413"
                           xFract="0.99607954"
                           y3="3.66414"
                           yFract="0.50592031"
                           z3="0.05036"
                           zFract="0.00695338"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09311"
                           xFract="0.01285602"
                           y3="5.55128"
                           yFract="0.76648417"
                           z3="1.87397"
                           zFract="0.25874543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68593"
                           xFract="0.23278211"
                           y3="3.63253"
                           yFract="0.50155581"
                           z3="1.8558"
                           zFract="0.25623664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79419"
                           xFract="0.24772994"
                           y3="5.41857"
                           yFract="0.74816045"
                           z3="7.20451"
                           zFract="0.99475128"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0469"
                           xFract="0.00647564"
                           y3="3.72823"
                           yFract="0.51476944"
                           z3="3.58202"
                           zFract="0.49458172"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07255"
                           xFract="0.01001723"
                           y3="5.4232"
                           yFract="0.74879973"
                           z3="5.42155"
                           zFract="0.74857191"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78677"
                           xFract="0.24670543"
                           y3="3.58533"
                           yFract="0.49503875"
                           z3="5.3478"
                           zFract="0.73838899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92879"
                           xFract="0.26631462"
                           y3="5.41399"
                           yFract="0.74752807"
                           z3="3.71502"
                           zFract="0.51294549"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57189"
                           xFract="0.49318304"
                           y3="7.19255"
                           yFract="0.99309992"
                           z3="0.04195"
                           zFract="0.00579218"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61691"
                           xFract="0.4993991"
                           y3="1.85418"
                           yFract="0.25601296"
                           z3="1.8315"
                           zFract="0.25288145"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40104"
                           xFract="0.74574002"
                           y3="0.00882"
                           yFract="0.00121781"
                           z3="1.80569"
                           zFract="0.24931778"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4280"
                           xFract="0.74946248"
                           y3="1.83908"
                           yFract="0.25392805"
                           z3="0.05333"
                           zFract="0.00736346"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64057"
                           xFract="0.50266592"
                           y3="7.23746"
                           yFract="0.9993008"
                           z3="3.63579"
                           zFract="0.50200593"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67359"
                           xFract="0.50722511"
                           y3="1.78057"
                           yFract="0.24584938"
                           z3="5.36652"
                           zFract="0.74097373"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34116"
                           xFract="0.73747219"
                           y3="7.20276"
                           yFract="0.99450965"
                           z3="5.41787"
                           zFract="0.7480638"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45998"
                           xFract="0.75387807"
                           y3="1.82728"
                           yFract="0.25229878"
                           z3="3.60684"
                           zFract="0.49800871"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64075"
                           xFract="0.50269077"
                           y3="3.51695"
                           yFract="0.48559729"
                           z3="7.23219"
                           zFract="0.99857315"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63323"
                           xFract="0.50165246"
                           y3="5.3890"
                           yFract="0.74407762"
                           z3="1.82924"
                           zFract="0.25256941"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45486"
                           xFract="0.75317113"
                           y3="3.67885"
                           yFract="0.50795137"
                           z3="1.80057"
                           zFract="0.24861084"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35611"
                           xFract="0.73953638"
                           y3="5.44689"
                           yFract="0.75207069"
                           z3="7.22761"
                           zFract="0.99794077"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6269"
                           xFract="0.50077846"
                           y3="3.62851"
                           yFract="0.50100076"
                           z3="3.58893"
                           zFract="0.49553581"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66992"
                           xFract="0.50671838"
                           y3="5.42966"
                           yFract="0.74969168"
                           z3="5.39576"
                           zFract="0.74501099"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41913"
                           xFract="0.74823777"
                           y3="3.61975"
                           yFract="0.49979123"
                           z3="5.41491"
                           zFract="0.7476551"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49522"
                           xFract="0.75874377"
                           y3="5.43298"
                           yFract="0.75015009"
                           z3="3.67879"
                           zFract="0.50794309"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;;s2;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s2s18;s2s9s18s19;s3s7s16;s8s15;s5s21;s2s6s18s19s22;s12s15s22;s3s11s16s17s21;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s21s23s25s28s29;s6s22s24s25s28s29s30;s5s21s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.903">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21685"
                           xFract="0.9964551"
                           y3="0.00134"
                           yFract="0.00018502"
                           z3="7.20819"
                           zFract="0.99525939"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1733"
                           xFract="0.99044201"
                           y3="1.8121"
                           yFract="0.25020283"
                           z3="1.79233"
                           zFract="0.24747312"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91831"
                           xFract="0.26486761"
                           y3="7.15811"
                           yFract="0.98834467"
                           z3="1.75199"
                           zFract="0.24190324"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83466"
                           xFract="0.25331777"
                           y3="1.72718"
                           yFract="0.23847764"
                           z3="0.07674"
                           zFract="0.01059575"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23028"
                           xFract="0.99830943"
                           y3="7.22744"
                           yFract="0.9979173"
                           z3="3.67123"
                           zFract="0.50689925"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18483"
                           xFract="0.99203399"
                           y3="1.88683"
                           yFract="0.26052106"
                           z3="5.44183"
                           zFract="0.75137204"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80195"
                           xFract="0.24880138"
                           y3="7.23394"
                           yFract="0.99881478"
                           z3="5.37765"
                           zFract="0.74251048"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70686"
                           xFract="0.23567198"
                           y3="1.81393"
                           yFract="0.2504555"
                           z3="3.56853"
                           zFract="0.49271911"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21597"
                           xFract="0.9963336"
                           y3="3.66076"
                           yFract="0.50545362"
                           z3="0.04416"
                           zFract="0.00609732"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09349"
                           xFract="0.01290848"
                           y3="5.5544"
                           yFract="0.76691496"
                           z3="1.87416"
                           zFract="0.25877167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68068"
                           xFract="0.23205722"
                           y3="3.63181"
                           yFract="0.5014564"
                           z3="1.85304"
                           zFract="0.25585556"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79198"
                           xFract="0.24742479"
                           y3="5.42517"
                           yFract="0.74907173"
                           z3="7.20398"
                           zFract="0.9946781"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05015"
                           xFract="0.00692438"
                           y3="3.72402"
                           yFract="0.51418815"
                           z3="3.58764"
                           zFract="0.4953577"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07228"
                           xFract="0.00997995"
                           y3="5.42417"
                           yFract="0.74893366"
                           z3="5.42108"
                           zFract="0.74850701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77559"
                           xFract="0.24516177"
                           y3="3.58065"
                           yFract="0.49439256"
                           z3="5.34885"
                           zFract="0.73853397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92266"
                           xFract="0.26546823"
                           y3="5.41506"
                           yFract="0.74767581"
                           z3="3.7056"
                           zFract="0.51164484"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58029"
                           xFract="0.49434286"
                           y3="7.19215"
                           yFract="0.99304469"
                           z3="0.04398"
                           zFract="0.00607247"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62474"
                           xFract="0.50048022"
                           y3="1.85067"
                           yFract="0.25552832"
                           z3="1.8269"
                           zFract="0.25224632"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3995"
                           xFract="0.74552739"
                           y3="0.01308"
                           yFract="0.001806"
                           z3="1.80155"
                           zFract="0.24874616"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43113"
                           xFract="0.74989465"
                           y3="1.83213"
                           yFract="0.25296844"
                           z3="0.05261"
                           zFract="0.00726404"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64341"
                           xFract="0.50305805"
                           y3="0.00057"
                           yFract="0.0000787"
                           z3="3.63958"
                           zFract="0.50252923"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67417"
                           xFract="0.50730519"
                           y3="1.78242"
                           yFract="0.24610481"
                           z3="5.37138"
                           zFract="0.74164476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33816"
                           xFract="0.73705796"
                           y3="7.21348"
                           yFract="0.9959898"
                           z3="5.42104"
                           zFract="0.74850149"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45573"
                           xFract="0.75329126"
                           y3="1.82154"
                           yFract="0.25150624"
                           z3="3.60779"
                           zFract="0.49813987"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64231"
                           xFract="0.50290617"
                           y3="3.52161"
                           yFract="0.48624071"
                           z3="7.23214"
                           zFract="0.99856625"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63011"
                           xFract="0.50122167"
                           y3="5.38593"
                           yFract="0.74365373"
                           z3="1.84151"
                           zFract="0.25426357"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46169"
                           xFract="0.75411417"
                           y3="3.67976"
                           yFract="0.50807702"
                           z3="1.80643"
                           zFract="0.24941995"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35614"
                           xFract="0.73954052"
                           y3="5.44725"
                           yFract="0.75212039"
                           z3="7.23021"
                           zFract="0.99829976"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62583"
                           xFract="0.50063072"
                           y3="3.62617"
                           yFract="0.50067766"
                           z3="3.5877"
                           zFract="0.49536598"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67777"
                           xFract="0.50780225"
                           y3="5.41868"
                           yFract="0.74817564"
                           z3="5.39518"
                           zFract="0.74493091"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41238"
                           xFract="0.74730577"
                           y3="3.62064"
                           yFract="0.49991412"
                           z3="5.41047"
                           zFract="0.74704205"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49972"
                           xFract="0.75936511"
                           y3="5.43993"
                           yFract="0.7511097"
                           z3="3.68491"
                           zFract="0.5087881"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;;s2;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s2s18;s2s9s18s19;s8s18s19;s8s15s21;s5;s2s6s18s19s21s22;s12s15s22;s3s11s16s17;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s23s25s28s29;s6s22s24s25s28s29s30;s5s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.904">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2176"
                           xFract="0.99655866"
                           y3="0.00083"
                           yFract="0.0001146"
                           z3="7.20308"
                           zFract="0.99455383"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16807"
                           xFract="0.98971988"
                           y3="1.80897"
                           yFract="0.24977066"
                           z3="1.78382"
                           zFract="0.24629811"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92094"
                           xFract="0.26523074"
                           y3="7.1653"
                           yFract="0.98933742"
                           z3="1.7551"
                           zFract="0.24233265"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83719"
                           xFract="0.25366709"
                           y3="1.72335"
                           yFract="0.23794881"
                           z3="0.07637"
                           zFract="0.01054467"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23092"
                           xFract="0.9983978"
                           y3="7.22565"
                           yFract="0.99767015"
                           z3="3.67366"
                           zFract="0.50723477"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18641"
                           xFract="0.99225215"
                           y3="1.8862"
                           yFract="0.26043407"
                           z3="5.44692"
                           zFract="0.75207483"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79781"
                           xFract="0.24822976"
                           y3="7.23073"
                           yFract="0.99837156"
                           z3="5.37287"
                           zFract="0.74185049"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70429"
                           xFract="0.23531714"
                           y3="1.81878"
                           yFract="0.25112516"
                           z3="3.56413"
                           zFract="0.49211159"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21801"
                           xFract="0.99661527"
                           y3="3.65733"
                           yFract="0.50498003"
                           z3="0.03747"
                           zFract="0.00517361"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09312"
                           xFract="0.0128574"
                           y3="5.55716"
                           yFract="0.76729604"
                           z3="1.87384"
                           zFract="0.25872748"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67658"
                           xFract="0.23149112"
                           y3="3.63108"
                           yFract="0.5013556"
                           z3="1.84954"
                           zFract="0.2553723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7901"
                           xFract="0.24716521"
                           y3="5.43142"
                           yFract="0.74993469"
                           z3="7.20344"
                           zFract="0.99460354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05261"
                           xFract="0.00726404"
                           y3="3.71915"
                           yFract="0.51351573"
                           z3="3.59366"
                           zFract="0.4961889"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.07134"
                           xFract="0.00985016"
                           y3="5.42516"
                           yFract="0.74907035"
                           z3="5.42096"
                           zFract="0.74849044"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76487"
                           xFract="0.24368162"
                           y3="3.57569"
                           yFract="0.49370772"
                           z3="5.35092"
                           zFract="0.73881978"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91586"
                           xFract="0.26452933"
                           y3="5.41651"
                           yFract="0.74787602"
                           z3="3.69529"
                           zFract="0.5102213"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58933"
                           xFract="0.49559104"
                           y3="7.19212"
                           yFract="0.99304055"
                           z3="0.04532"
                           zFract="0.00625749"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63255"
                           xFract="0.50155857"
                           y3="1.84692"
                           yFract="0.25501055"
                           z3="1.82248"
                           zFract="0.25163603"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3981"
                           xFract="0.74533409"
                           y3="0.01708"
                           yFract="0.00235829"
                           z3="1.79754"
                           zFract="0.24819248"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43418"
                           xFract="0.75031577"
                           y3="1.82479"
                           yFract="0.25195498"
                           z3="0.05133"
                           zFract="0.00708731"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64611"
                           xFract="0.50343085"
                           y3="0.00642"
                           yFract="0.00088643"
                           z3="3.6429"
                           zFract="0.50298763"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67405"
                           xFract="0.50728862"
                           y3="1.78454"
                           yFract="0.24639753"
                           z3="5.3767"
                           zFract="0.74237931"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33614"
                           xFract="0.73677906"
                           y3="7.22475"
                           yFract="0.99754588"
                           z3="5.42467"
                           zFract="0.7490027"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45146"
                           xFract="0.75270168"
                           y3="1.81581"
                           yFract="0.25071508"
                           z3="3.60869"
                           zFract="0.49826414"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64329"
                           xFract="0.50304148"
                           y3="3.52706"
                           yFract="0.48699321"
                           z3="7.23202"
                           zFract="0.99854968"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62697"
                           xFract="0.50078812"
                           y3="5.3827"
                           yFract="0.74320775"
                           z3="1.85371"
                           zFract="0.25594806"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46857"
                           xFract="0.75506412"
                           y3="3.68071"
                           yFract="0.50820819"
                           z3="1.8126"
                           zFract="0.25027187"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.35683"
                           xFract="0.7396358"
                           y3="5.44742"
                           yFract="0.75214387"
                           z3="7.23299"
                           zFract="0.99868361"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62485"
                           xFract="0.50049541"
                           y3="3.62347"
                           yFract="0.50030487"
                           z3="3.58662"
                           zFract="0.49521686"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68511"
                           xFract="0.50881571"
                           y3="5.40728"
                           yFract="0.7466016"
                           z3="5.39516"
                           zFract="0.74492815"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4058"
                           xFract="0.74639725"
                           y3="3.6216"
                           yFract="0.50004667"
                           z3="5.40616"
                           zFract="0.74644696"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50385"
                           xFract="0.75993535"
                           y3="5.44693"
                           yFract="0.75207621"
                           z3="3.69041"
                           zFract="0.5095475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a6" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;;s2;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s2s18;s2s9s18s19;s8s18s19;s8s15s21;s5;s2s6s18s19s21s22;s12s15s22;s3s11s16s17;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s23s25s28s29;s6s22s24s25s28s29s30;s5s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.905">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21836"
                           xFract="0.99666359"
                           y3="0.00029"
                           yFract="0.00004004"
                           z3="7.19791"
                           zFract="0.99383999"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16329"
                           xFract="0.98905989"
                           y3="1.80547"
                           yFract="0.2492874"
                           z3="1.77539"
                           zFract="0.24513415"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92286"
                           xFract="0.26549584"
                           y3="7.1732"
                           yFract="0.9904282"
                           z3="1.75925"
                           zFract="0.24290565"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8394"
                           xFract="0.25397223"
                           y3="1.72017"
                           yFract="0.23750974"
                           z3="0.07527"
                           zFract="0.01039279"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23164"
                           xFract="0.99849721"
                           y3="7.22427"
                           yFract="0.99747961"
                           z3="3.67589"
                           zFract="0.50754267"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18826"
                           xFract="0.99250758"
                           y3="1.8850"
                           yFract="0.26026838"
                           z3="5.45213"
                           zFract="0.75279419"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7939"
                           xFract="0.24768989"
                           y3="7.22802"
                           yFract="0.99799738"
                           z3="5.36857"
                           zFract="0.74125678"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70229"
                           xFract="0.23504099"
                           y3="1.8233"
                           yFract="0.25174925"
                           z3="3.55979"
                           zFract="0.49151235"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22021"
                           xFract="0.99691903"
                           y3="3.65388"
                           yFract="0.50450368"
                           z3="0.03029"
                           zFract="0.00418224"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09199"
                           xFract="0.01270137"
                           y3="5.55955"
                           yFract="0.76762604"
                           z3="1.87299"
                           zFract="0.25861012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67362"
                           xFract="0.23108242"
                           y3="3.63034"
                           yFract="0.50125343"
                           z3="1.84529"
                           zFract="0.25478549"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78859"
                           xFract="0.24695672"
                           y3="5.43734"
                           yFract="0.75075209"
                           z3="7.20292"
                           zFract="0.99453174"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05423"
                           xFract="0.00748772"
                           y3="3.71361"
                           yFract="0.5127508"
                           z3="3.60006"
                           zFract="0.49707257"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06968"
                           xFract="0.00962096"
                           y3="5.42615"
                           yFract="0.74920704"
                           z3="5.42121"
                           zFract="0.74852496"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75469"
                           xFract="0.24227604"
                           y3="3.5705"
                           yFract="0.49299112"
                           z3="5.35403"
                           zFract="0.73924919"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90843"
                           xFract="0.26350344"
                           y3="5.41833"
                           yFract="0.74812731"
                           z3="3.68419"
                           zFract="0.50868868"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59894"
                           xFract="0.49691793"
                           y3="7.1924"
                           yFract="0.99307921"
                           z3="0.04596"
                           zFract="0.00634585"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64032"
                           xFract="0.5026314"
                           y3="1.8430"
                           yFract="0.2544693"
                           z3="1.81824"
                           zFract="0.2510506"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39688"
                           xFract="0.74516564"
                           y3="0.02076"
                           yFract="0.0028664"
                           z3="1.79371"
                           zFract="0.24766366"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43712"
                           xFract="0.75072171"
                           y3="1.81713"
                           yFract="0.25089734"
                           z3="0.04943"
                           zFract="0.00682497"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64863"
                           xFract="0.50377879"
                           y3="0.01244"
                           yFract="0.00171763"
                           z3="3.64576"
                           zFract="0.50338252"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67317"
                           xFract="0.50716711"
                           y3="1.78697"
                           yFract="0.24673304"
                           z3="5.38248"
                           zFract="0.74317738"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33509"
                           xFract="0.73663408"
                           y3="7.23651"
                           yFract="0.99916963"
                           z3="5.42879"
                           zFract="0.74957156"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44722"
                           xFract="0.75211625"
                           y3="1.81011"
                           yFract="0.24992806"
                           z3="3.60956"
                           zFract="0.49838426"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6437"
                           xFract="0.50309809"
                           y3="3.53328"
                           yFract="0.48785203"
                           z3="7.23186"
                           zFract="0.99852759"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62386"
                           xFract="0.50035871"
                           y3="5.37935"
                           yFract="0.74274521"
                           z3="1.86577"
                           zFract="0.25761323"/>
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                           id="a27"
                           x3="5.4755"
                           xFract="0.75602097"
                           y3="3.68169"
                           yFract="0.5083435"
                           z3="1.81906"
                           zFract="0.25116382"/>
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                           id="a28"
                           x3="5.35821"
                           xFract="0.73982634"
                           y3="5.44739"
                           yFract="0.75213972"
                           z3="7.23596"
                           zFract="0.99909369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.6239"
                           xFract="0.50036424"
                           y3="3.62035"
                           yFract="0.49987408"
                           z3="3.58568"
                           zFract="0.49508707"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69186"
                           xFract="0.50974771"
                           y3="5.39553"
                           yFract="0.74497924"
                           z3="5.39566"
                           zFract="0.74499719"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39946"
                           xFract="0.74552187"
                           y3="3.62259"
                           yFract="0.50018336"
                           z3="5.4020"
                           zFract="0.74587257"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50759"
                           xFract="0.76045174"
                           y3="5.45398"
                           yFract="0.75304963"
                           z3="3.69528"
                           zFract="0.51021992"/>
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                     <bond atomRefs2="a2 a9" order="S"/>
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                     <bond atomRefs2="a2 a19" order="S"/>
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                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s1;;;s2;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s2s18;s2s9s18s19;s8s18s19;s8s15s21;s5;s2s6s18s19s21s22;s12s15s22;s3s11s16s17;s2s9s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s23s25s28s29;s6s22s24s25s28s29s30;s5s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.906">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21914"
                           xFract="0.99677129"
                           y3="7.2422"
                           yFract="0.99995526"
                           z3="7.19271"
                           zFract="0.99312201"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1590"
                           xFract="0.98846756"
                           y3="1.80159"
                           yFract="0.24875168"
                           z3="1.76709"
                           zFract="0.24398815"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92409"
                           xFract="0.26566567"
                           y3="7.18179"
                           yFract="0.99161425"
                           z3="1.76441"
                           zFract="0.24361811"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84132"
                           xFract="0.25423733"
                           y3="1.71763"
                           yFract="0.23715903"
                           z3="0.07344"
                           zFract="0.01014011"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23243"
                           xFract="0.99860629"
                           y3="7.22337"
                           yFract="0.99735534"
                           z3="3.6779"
                           zFract="0.5078202"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19035"
                           xFract="0.99279616"
                           y3="1.88321"
                           yFract="0.26002123"
                           z3="5.45743"
                           zFract="0.75352598"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79027"
                           xFract="0.24718869"
                           y3="7.22582"
                           yFract="0.99769362"
                           z3="5.36474"
                           zFract="0.74072796"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70087"
                           xFract="0.23484492"
                           y3="1.82746"
                           yFract="0.25232364"
                           z3="3.55552"
                           zFract="0.49092278"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22255"
                           xFract="0.99724212"
                           y3="3.65043"
                           yFract="0.50402733"
                           z3="0.02265"
                           zFract="0.00312736"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0901"
                           xFract="0.01244041"
                           y3="5.56157"
                           yFract="0.76790495"
                           z3="1.87159"
                           zFract="0.25841682"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67179"
                           xFract="0.23082975"
                           y3="3.62959"
                           yFract="0.50114988"
                           z3="1.84024"
                           zFract="0.25408822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78747"
                           xFract="0.24680208"
                           y3="5.44294"
                           yFract="0.7515253"
                           z3="7.20242"
                           zFract="0.9944627"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05496"
                           xFract="0.00758851"
                           y3="3.70741"
                           yFract="0.51189475"
                           z3="3.60678"
                           zFract="0.49800042"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06732"
                           xFract="0.0092951"
                           y3="5.42714"
                           yFract="0.74934374"
                           z3="5.42183"
                           zFract="0.74861057"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74513"
                           xFract="0.24095605"
                           y3="3.56513"
                           yFract="0.49224966"
                           z3="5.35817"
                           zFract="0.73982081"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90042"
                           xFract="0.26239747"
                           y3="5.42047"
                           yFract="0.74842279"
                           z3="3.67236"
                           zFract="0.50705528"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60906"
                           xFract="0.49831523"
                           y3="7.19297"
                           yFract="0.99315791"
                           z3="0.04589"
                           zFract="0.00633619"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64803"
                           xFract="0.50369595"
                           y3="1.83894"
                           yFract="0.25390872"
                           z3="1.81416"
                           zFract="0.25048726"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39585"
                           xFract="0.74502342"
                           y3="0.02405"
                           yFract="0.00332067"
                           z3="1.79011"
                           zFract="0.2471666"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43989"
                           xFract="0.75110417"
                           y3="1.80923"
                           yFract="0.24980656"
                           z3="0.0469"
                           zFract="0.00647564"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65093"
                           xFract="0.50409636"
                           y3="0.01859"
                           yFract="0.00256678"
                           z3="3.64818"
                           zFract="0.50371666"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67147"
                           xFract="0.50693239"
                           y3="1.78973"
                           yFract="0.24711413"
                           z3="5.38875"
                           zFract="0.7440431"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33503"
                           xFract="0.7366258"
                           y3="0.00617"
                           yFract="0.00085191"
                           z3="5.43339"
                           zFract="0.7502067"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44303"
                           xFract="0.75153772"
                           y3="1.80447"
                           yFract="0.24914933"
                           z3="3.61038"
                           zFract="0.49849749"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64356"
                           xFract="0.50307876"
                           y3="3.54027"
                           yFract="0.48881716"
                           z3="7.23171"
                           zFract="0.99850687"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6208"
                           xFract="0.49993621"
                           y3="5.37592"
                           yFract="0.74227162"
                           z3="1.87766"
                           zFract="0.25925492"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48249"
                           xFract="0.7569861"
                           y3="3.68271"
                           yFract="0.50848434"
                           z3="1.82579"
                           zFract="0.25209305"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36029"
                           xFract="0.74011353"
                           y3="5.44713"
                           yFract="0.75210382"
                           z3="7.23915"
                           zFract="0.99953414"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62297"
                           xFract="0.50023583"
                           y3="3.61681"
                           yFract="0.4993853"
                           z3="3.58489"
                           zFract="0.49497799"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69794"
                           xFract="0.51058719"
                           y3="5.38352"
                           yFract="0.74332097"
                           z3="5.39664"
                           zFract="0.7451325"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39342"
                           xFract="0.7446879"
                           y3="3.62354"
                           yFract="0.50031453"
                           z3="5.39799"
                           zFract="0.7453189"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51095"
                           xFract="0.76091567"
                           y3="5.46108"
                           yFract="0.75402995"
                           z3="3.69949"
                           zFract="0.51080121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s2s18;s2s9s18s19;s8s18s19;s15s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s3s11s16s17;s2s9s18s20s24s26;s1s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s6s22s24s25s28s29s30;s5s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.907">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21997"
                           xFract="0.99688589"
                           y3="7.2415"
                           yFract="0.99985861"
                           z3="7.18749"
                           zFract="0.99240127"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15523"
                           xFract="0.98794702"
                           y3="1.79735"
                           yFract="0.24816625"
                           z3="1.75896"
                           zFract="0.24286561"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92464"
                           xFract="0.26574161"
                           y3="7.19107"
                           yFract="0.99289557"
                           z3="1.77056"
                           zFract="0.24446726"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84296"
                           xFract="0.25446378"
                           y3="1.71575"
                           yFract="0.23689946"
                           z3="0.07086"
                           zFract="0.00978388"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23328"
                           xFract="0.99872365"
                           y3="7.22299"
                           yFract="0.99730287"
                           z3="3.67966"
                           zFract="0.50806321"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19267"
                           xFract="0.99311649"
                           y3="1.88077"
                           yFract="0.25968433"
                           z3="5.46278"
                           zFract="0.75426467"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78699"
                           xFract="0.24673581"
                           y3="7.22412"
                           yFract="0.9974589"
                           z3="5.36141"
                           zFract="0.74026817"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70005"
                           xFract="0.2347317"
                           y3="1.83125"
                           yFract="0.25284694"
                           z3="3.5513"
                           zFract="0.49034011"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2250"
                           xFract="0.9975804"
                           y3="3.6470"
                           yFract="0.50355373"
                           z3="0.01457"
                           zFract="0.00201173"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08742"
                           xFract="0.01207038"
                           y3="5.56321"
                           yFract="0.76813139"
                           z3="1.8696"
                           zFract="0.25814205"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67109"
                           xFract="0.2307331"
                           y3="3.6288"
                           yFract="0.5010408"
                           z3="1.8344"
                           zFract="0.25328187"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78679"
                           xFract="0.24670819"
                           y3="5.44823"
                           yFract="0.75225571"
                           z3="7.20197"
                           zFract="0.99440057"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05474"
                           xFract="0.00755814"
                           y3="3.70058"
                           yFract="0.51095171"
                           z3="3.61379"
                           zFract="0.49896832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06422"
                           xFract="0.00886707"
                           y3="5.42811"
                           yFract="0.74947767"
                           z3="5.42284"
                           zFract="0.74875002"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73627"
                           xFract="0.23973272"
                           y3="3.55964"
                           yFract="0.49149164"
                           z3="5.36336"
                           zFract="0.74053741"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89185"
                           xFract="0.26121418"
                           y3="5.42292"
                           yFract="0.74876107"
                           z3="3.65992"
                           zFract="0.50533764"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61959"
                           xFract="0.49976914"
                           y3="7.19379"
                           yFract="0.99327113"
                           z3="0.04513"
                           zFract="0.00623125"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65566"
                           xFract="0.50474945"
                           y3="1.83482"
                           yFract="0.25333986"
                           z3="1.81023"
                           zFract="0.24994463"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39503"
                           xFract="0.7449102"
                           y3="0.02688"
                           yFract="0.00371141"
                           z3="1.78677"
                           zFract="0.24670543"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44247"
                           xFract="0.7514604"
                           y3="1.80121"
                           yFract="0.24869921"
                           z3="0.0437"
                           zFract="0.00603381"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65297"
                           xFract="0.50437803"
                           y3="0.02483"
                           yFract="0.00342836"
                           z3="3.65018"
                           zFract="0.50399281"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66888"
                           xFract="0.50657478"
                           y3="1.79284"
                           yFract="0.24754354"
                           z3="5.39551"
                           zFract="0.74497648"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33596"
                           xFract="0.7367542"
                           y3="0.01871"
                           yFract="0.00258335"
                           z3="5.43845"
                           zFract="0.75090535"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43896"
                           xFract="0.75097576"
                           y3="1.79892"
                           yFract="0.24838302"
                           z3="3.61118"
                           zFract="0.49860794"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64287"
                           xFract="0.50298349"
                           y3="3.5480"
                           yFract="0.48988447"
                           z3="7.23162"
                           zFract="0.99849445"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61784"
                           xFract="0.49952751"
                           y3="5.37245"
                           yFract="0.7417925"
                           z3="1.88931"
                           zFract="0.26086348"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48953"
                           xFract="0.75795814"
                           y3="3.68378"
                           yFract="0.50863207"
                           z3="1.83277"
                           zFract="0.25305681"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36311"
                           xFract="0.7405029"
                           y3="5.44662"
                           yFract="0.75203341"
                           z3="0.00004"
                           zFract="0.00000552"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62199"
                           xFract="0.50010052"
                           y3="3.61281"
                           yFract="0.498833"
                           z3="3.58427"
                           zFract="0.49489239"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70323"
                           xFract="0.5113176"
                           y3="5.37133"
                           yFract="0.74163786"
                           z3="5.39805"
                           zFract="0.74532718"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38778"
                           xFract="0.74390917"
                           y3="3.6244"
                           yFract="0.50043327"
                           z3="5.39415"
                           zFract="0.7447887"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51389"
                           xFract="0.76132161"
                           y3="5.46823"
                           yFract="0.75501717"
                           z3="3.70301"
                           zFract="0.51128723"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s2s18;s2s9s18s19;s8s18s19;s15s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s3s11s16s17;s2s9s18s20s24s26;s9s17s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s29;s6s22s24s25s29s30;s5s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.908">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22087"
                           xFract="0.99701016"
                           y3="7.24069"
                           yFract="0.99974677"
                           z3="7.18226"
                           zFract="0.99167914"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15205"
                           xFract="0.98750795"
                           y3="1.79276"
                           yFract="0.24753249"
                           z3="1.75104"
                           zFract="0.24177207"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9245"
                           xFract="0.26572228"
                           y3="7.2010"
                           yFract="0.99426664"
                           z3="1.77767"
                           zFract="0.24544896"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84436"
                           xFract="0.25465708"
                           y3="1.71452"
                           yFract="0.23672963"
                           z3="0.06751"
                           zFract="0.00932134"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23417"
                           xFract="0.99884653"
                           y3="7.22318"
                           yFract="0.99732911"
                           z3="3.68114"
                           zFract="0.50826756"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19518"
                           xFract="0.99346305"
                           y3="1.87768"
                           yFract="0.25925768"
                           z3="5.46814"
                           zFract="0.75500475"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78414"
                           xFract="0.2463423"
                           y3="7.22294"
                           yFract="0.99729597"
                           z3="5.35856"
                           zFract="0.73987466"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69985"
                           xFract="0.23470409"
                           y3="1.83463"
                           yFract="0.25331362"
                           z3="3.54714"
                           zFract="0.48976572"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22751"
                           xFract="0.99792697"
                           y3="3.64359"
                           yFract="0.5030829"
                           z3="0.00606"
                           zFract="0.00083672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.08395"
                           xFract="0.01159126"
                           y3="5.56446"
                           yFract="0.76830398"
                           z3="1.86702"
                           zFract="0.25778582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6715"
                           xFract="0.23078971"
                           y3="3.62797"
                           yFract="0.5009262"
                           z3="1.82774"
                           zFract="0.2523623"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78657"
                           xFract="0.24667782"
                           y3="5.45323"
                           yFract="0.75294607"
                           z3="7.20158"
                           zFract="0.99434672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05355"
                           xFract="0.00739383"
                           y3="3.69312"
                           yFract="0.50992168"
                           z3="3.62102"
                           zFract="0.49996659"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.06039"
                           xFract="0.00833825"
                           y3="5.42906"
                           yFract="0.74960884"
                           z3="5.42424"
                           zFract="0.74894332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72819"
                           xFract="0.23861709"
                           y3="3.55409"
                           yFract="0.49072533"
                           z3="5.3696"
                           zFract="0.74139899"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88274"
                           xFract="0.25995634"
                           y3="5.42563"
                           yFract="0.74913525"
                           z3="3.64696"
                           zFract="0.50354821"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63043"
                           xFract="0.50126586"
                           y3="7.1948"
                           yFract="0.99341058"
                           z3="0.04369"
                           zFract="0.00603243"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66318"
                           xFract="0.50578776"
                           y3="1.83069"
                           yFract="0.25276961"
                           z3="1.80643"
                           zFract="0.24941995"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39446"
                           xFract="0.7448315"
                           y3="0.02917"
                           yFract="0.0040276"
                           z3="1.78373"
                           zFract="0.24628569"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44479"
                           xFract="0.75178073"
                           y3="1.79316"
                           yFract="0.24758772"
                           z3="0.03981"
                           zFract="0.0054967"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65473"
                           xFract="0.50462104"
                           y3="0.03113"
                           yFract="0.00429823"
                           z3="3.65181"
                           zFract="0.50421787"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66534"
                           xFract="0.506086"
                           y3="1.79631"
                           yFract="0.24802265"
                           z3="5.40277"
                           zFract="0.74597889"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.33788"
                           xFract="0.7370193"
                           y3="0.03152"
                           yFract="0.00435207"
                           z3="5.44397"
                           zFract="0.75166751"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43503"
                           xFract="0.75043314"
                           y3="1.79348"
                           yFract="0.2476319"
                           z3="3.61195"
                           zFract="0.49871426"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64164"
                           xFract="0.50281366"
                           y3="3.55647"
                           yFract="0.49105395"
                           z3="7.23165"
                           zFract="0.99849859"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6150"
                           xFract="0.49913538"
                           y3="5.36897"
                           yFract="0.74131201"
                           z3="1.90068"
                           zFract="0.26243337"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49663"
                           xFract="0.75893846"
                           y3="3.68489"
                           yFract="0.50878534"
                           z3="1.83998"
                           zFract="0.25405232"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.36667"
                           xFract="0.74099444"
                           y3="5.44584"
                           yFract="0.75192571"
                           z3="0.00371"
                           zFract="0.00051225"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62095"
                           xFract="0.49995692"
                           y3="3.60833"
                           yFract="0.49821443"
                           z3="3.58381"
                           zFract="0.49482887"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70766"
                           xFract="0.51192927"
                           y3="5.35908"
                           yFract="0.73994646"
                           z3="5.39986"
                           zFract="0.74557709"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38259"
                           xFract="0.74319257"
                           y3="3.6251"
                           yFract="0.50052993"
                           z3="5.39049"
                           zFract="0.74428335"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5164"
                           xFract="0.76166817"
                           y3="5.47542"
                           yFract="0.75600992"
                           z3="3.70583"
                           zFract="0.51167659"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
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                     <bond atomRefs2="a3 a10" order="S"/>
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                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
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                     <bond atomRefs2="a12 a14" order="S"/>
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                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s2;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s2s18;s2s9s18s19;s8s18s19;s15s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s3s11s16s17;s2s9s18s20s24s26;s9s17s26s27;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s29;s6s22s24s25s29s30;s5s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.909">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22186"
                           xFract="0.99714685"
                           y3="7.23976"
                           yFract="0.99961837"
                           z3="7.17708"
                           zFract="0.99096392"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1495"
                           xFract="0.98715586"
                           y3="1.78783"
                           yFract="0.24685179"
                           z3="1.74338"
                           zFract="0.24071442"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9237"
                           xFract="0.26561182"
                           y3="7.21158"
                           yFract="0.99572746"
                           z3="1.78568"
                           zFract="0.24655493"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84554"
                           xFract="0.25482"
                           y3="1.71395"
                           yFract="0.23665092"
                           z3="0.06341"
                           zFract="0.00875524"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23511"
                           xFract="0.99897632"
                           y3="7.2240"
                           yFract="0.99744233"
                           z3="3.6823"
                           zFract="0.50842772"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19787"
                           xFract="0.99383447"
                           y3="1.87388"
                           yFract="0.25873301"
                           z3="5.47344"
                           zFract="0.75573654"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78178"
                           xFract="0.24601644"
                           y3="7.22225"
                           yFract="0.9972007"
                           z3="5.3562"
                           zFract="0.73954881"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70028"
                           xFract="0.23476346"
                           y3="1.83759"
                           yFract="0.25372232"
                           z3="3.54305"
                           zFract="0.489201"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23004"
                           xFract="0.99827629"
                           y3="3.64023"
                           yFract="0.50261898"
                           z3="7.23971"
                           zFract="0.99961146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07969"
                           xFract="0.01100307"
                           y3="5.5653"
                           yFract="0.76841996"
                           z3="1.86382"
                           zFract="0.25734399"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67299"
                           xFract="0.23099544"
                           y3="3.6271"
                           yFract="0.50080607"
                           z3="1.82027"
                           zFract="0.25133089"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78684"
                           xFract="0.2467151"
                           y3="5.45796"
                           yFract="0.75359916"
                           z3="7.20128"
                           zFract="0.9943053"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05136"
                           xFract="0.00709145"
                           y3="3.68505"
                           yFract="0.50880743"
                           z3="3.62844"
                           zFract="0.50099109"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05582"
                           xFract="0.00770726"
                           y3="5.42996"
                           yFract="0.7497331"
                           z3="5.42602"
                           zFract="0.74918909"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72098"
                           xFract="0.23762158"
                           y3="3.54854"
                           yFract="0.48995903"
                           z3="5.37687"
                           zFract="0.74240279"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87311"
                           xFract="0.25862669"
                           y3="5.42858"
                           yFract="0.74954256"
                           z3="3.63357"
                           zFract="0.50169941"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64148"
                           xFract="0.50279157"
                           y3="7.19598"
                           yFract="0.99357351"
                           z3="0.04157"
                           zFract="0.00573971"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67059"
                           xFract="0.50681089"
                           y3="1.8266"
                           yFract="0.25220489"
                           z3="1.80273"
                           zFract="0.24890908"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39415"
                           xFract="0.7447887"
                           y3="0.03086"
                           yFract="0.00426095"
                           z3="1.78106"
                           zFract="0.24591703"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44683"
                           xFract="0.7520624"
                           y3="1.78518"
                           yFract="0.24648589"
                           z3="0.03521"
                           zFract="0.00486156"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65616"
                           xFract="0.50481849"
                           y3="0.03743"
                           yFract="0.00516809"
                           z3="3.65308"
                           zFract="0.50439322"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66082"
                           xFract="0.50546191"
                           y3="1.80017"
                           yFract="0.24855561"
                           z3="5.41052"
                           zFract="0.74704896"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34081"
                           xFract="0.73742386"
                           y3="0.04453"
                           yFract="0.00614841"
                           z3="5.4499"
                           zFract="0.75248629"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4313"
                           xFract="0.74991812"
                           y3="1.78819"
                           yFract="0.24690149"
                           z3="3.61271"
                           zFract="0.4988192"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63988"
                           xFract="0.50257065"
                           y3="3.56564"
                           yFract="0.49232008"
                           z3="7.23183"
                           zFract="0.99852344"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61233"
                           xFract="0.49876673"
                           y3="5.36554"
                           yFract="0.74083841"
                           z3="1.91169"
                           zFract="0.26395356"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.50378"
                           xFract="0.75992568"
                           y3="3.68602"
                           yFract="0.50894136"
                           z3="1.8474"
                           zFract="0.25507682"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3710"
                           xFract="0.7415923"
                           y3="5.44477"
                           yFract="0.75177797"
                           z3="0.00762"
                           zFract="0.00105212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61978"
                           xFract="0.49979538"
                           y3="3.60334"
                           yFract="0.49752545"
                           z3="3.58354"
                           zFract="0.49479159"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71113"
                           xFract="0.51240838"
                           y3="5.34687"
                           yFract="0.73826058"
                           z3="5.40204"
                           zFract="0.74587809"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37796"
                           xFract="0.74255329"
                           y3="3.62556"
                           yFract="0.50059344"
                           z3="5.38702"
                           zFract="0.74380423"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51845"
                           xFract="0.76195122"
                           y3="5.48266"
                           yFract="0.75700957"
                           z3="3.70793"
                           zFract="0.51196655"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s6;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8s11;s2s18;s2s18s19;s8s18s19;s15s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s3s11s16s17;s2s18s20s24s26;s17s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s25s29;s6s9s22s24s25s29s30;s5s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.910">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22297"
                           xFract="0.99730011"
                           y3="7.23866"
                           yFract="0.99946648"
                           z3="7.17197"
                           zFract="0.99025837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14764"
                           xFract="0.98689904"
                           y3="1.78261"
                           yFract="0.24613104"
                           z3="1.73603"
                           zFract="0.23969959"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92223"
                           xFract="0.26540885"
                           y3="7.22277"
                           yFract="0.9972725"
                           z3="1.79454"
                           zFract="0.24777826"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84652"
                           xFract="0.25495532"
                           y3="1.71403"
                           yFract="0.23666197"
                           z3="0.05855"
                           zFract="0.0080842"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23608"
                           xFract="0.99911025"
                           y3="7.22548"
                           yFract="0.99764668"
                           z3="3.68312"
                           zFract="0.50854095"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20072"
                           xFract="0.99422798"
                           y3="1.86935"
                           yFract="0.25810753"
                           z3="5.47862"
                           zFract="0.75645176"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77995"
                           xFract="0.24576377"
                           y3="7.22204"
                           yFract="0.9971717"
                           z3="5.35433"
                           zFract="0.73929061"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70136"
                           xFract="0.23491258"
                           y3="1.84013"
                           yFract="0.25407303"
                           z3="3.53904"
                           zFract="0.48864733"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23255"
                           xFract="0.99862286"
                           y3="3.63693"
                           yFract="0.50216333"
                           z3="7.23052"
                           zFract="0.99834257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.07462"
                           xFract="0.01030304"
                           y3="5.56571"
                           yFract="0.76847657"
                           z3="1.85997"
                           zFract="0.2568124"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.67553"
                           xFract="0.23134614"
                           y3="3.62617"
                           yFract="0.50067766"
                           z3="1.8120"
                           zFract="0.25018902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78765"
                           xFract="0.24682693"
                           y3="5.46244"
                           yFract="0.75421773"
                           z3="7.2011"
                           zFract="0.99428045"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04817"
                           xFract="0.006651"
                           y3="3.67638"
                           yFract="0.50761033"
                           z3="3.63598"
                           zFract="0.50203216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.05054"
                           xFract="0.00697823"
                           y3="5.43081"
                           yFract="0.74985047"
                           z3="5.42819"
                           zFract="0.74948871"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71472"
                           xFract="0.23675724"
                           y3="3.54307"
                           yFract="0.48920376"
                           z3="5.38515"
                           zFract="0.74354603"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86297"
                           xFract="0.25722662"
                           y3="5.43172"
                           yFract="0.74997611"
                           z3="3.61988"
                           zFract="0.49980918"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65262"
                           xFract="0.50432971"
                           y3="7.19728"
                           yFract="0.99375301"
                           z3="0.0388"
                           zFract="0.00535725"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67784"
                           xFract="0.50781192"
                           y3="1.82262"
                           yFract="0.25165536"
                           z3="1.79911"
                           zFract="0.24840926"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39414"
                           xFract="0.74478731"
                           y3="0.03185"
                           yFract="0.00439764"
                           z3="1.77878"
                           zFract="0.24560222"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44854"
                           xFract="0.75229851"
                           y3="1.77742"
                           yFract="0.24541444"
                           z3="0.0299"
                           zFract="0.0041284"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65723"
                           xFract="0.50496622"
                           y3="0.04369"
                           yFract="0.00603243"
                           z3="3.65405"
                           zFract="0.50452715"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65526"
                           xFract="0.50469422"
                           y3="1.80442"
                           yFract="0.24914243"
                           z3="5.41876"
                           zFract="0.74818668"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34471"
                           xFract="0.73796235"
                           y3="0.05762"
                           yFract="0.00795579"
                           z3="5.45619"
                           zFract="0.75335477"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42781"
                           xFract="0.74943625"
                           y3="1.78308"
                           yFract="0.24619594"
                           z3="3.61347"
                           zFract="0.49892413"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63763"
                           xFract="0.50225999"
                           y3="3.57549"
                           yFract="0.4936801"
                           z3="7.23225"
                           zFract="0.99858143"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60986"
                           xFract="0.49842569"
                           y3="5.36223"
                           yFract="0.74038139"
                           z3="1.92226"
                           zFract="0.265413"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51097"
                           xFract="0.76091843"
                           y3="3.68718"
                           yFract="0.50910152"
                           z3="1.8550"
                           zFract="0.25612618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.37611"
                           xFract="0.74229785"
                           y3="5.44337"
                           yFract="0.75158467"
                           z3="0.0118"
                           zFract="0.00162927"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61845"
                           xFract="0.49961174"
                           y3="3.59782"
                           yFract="0.49676328"
                           z3="3.58345"
                           zFract="0.49477917"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71354"
                           xFract="0.51274114"
                           y3="5.33485"
                           yFract="0.73660094"
                           z3="5.40452"
                           zFract="0.74622052"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37397"
                           xFract="0.74200237"
                           y3="3.62573"
                           yFract="0.50061691"
                           z3="5.38376"
                           zFract="0.74335411"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5200"
                           xFract="0.76216523"
                           y3="5.48994"
                           yFract="0.75801475"
                           z3="3.7093"
                           zFract="0.51215571"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s6;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8;s2s18;s2s18s19;s8s18s19;s15s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s3s11s16s17;s2s18s20s24s26;s17s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s25s29;s6s9s22s24s25s29s30;s5s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.911">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22424"
                           xFract="0.99747547"
                           y3="7.23739"
                           yFract="0.99929113"
                           z3="7.16698"
                           zFract="0.98956938"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14653"
                           xFract="0.98674578"
                           y3="1.77711"
                           yFract="0.24537164"
                           z3="1.72902"
                           zFract="0.23873169"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.92013"
                           xFract="0.2651189"
                           y3="7.23454"
                           yFract="0.99889762"
                           z3="1.80417"
                           zFract="0.24910791"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84732"
                           xFract="0.25506578"
                           y3="1.71475"
                           yFract="0.23676138"
                           z3="0.05296"
                           zFract="0.00731237"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23708"
                           xFract="0.99924833"
                           y3="7.22766"
                           yFract="0.99794768"
                           z3="3.68358"
                           zFract="0.50860446"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2037"
                           xFract="0.99463944"
                           y3="1.86407"
                           yFract="0.25737851"
                           z3="5.48364"
                           zFract="0.75714488"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77874"
                           xFract="0.2455967"
                           y3="7.2223"
                           yFract="0.9972076"
                           z3="5.35294"
                           zFract="0.73909869"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7031"
                           xFract="0.23515283"
                           y3="1.84225"
                           yFract="0.25436574"
                           z3="3.53513"
                           zFract="0.48810746"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2350"
                           xFract="0.99896114"
                           y3="3.63371"
                           yFract="0.50171874"
                           z3="7.22107"
                           zFract="0.99703777"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06875"
                           xFract="0.00949255"
                           y3="5.56568"
                           yFract="0.76847243"
                           z3="1.85544"
                           zFract="0.25618693"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.6791"
                           xFract="0.23183907"
                           y3="3.62519"
                           yFract="0.50054235"
                           z3="1.80294"
                           zFract="0.24893808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78901"
                           xFract="0.24701471"
                           y3="5.46671"
                           yFract="0.7548073"
                           z3="7.20105"
                           zFract="0.99427354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04396"
                           xFract="0.00606971"
                           y3="3.66712"
                           yFract="0.50633177"
                           z3="3.64359"
                           zFract="0.5030829"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.04453"
                           xFract="0.00614841"
                           y3="5.4316"
                           yFract="0.74995954"
                           z3="5.43071"
                           zFract="0.74983666"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70949"
                           xFract="0.23603512"
                           y3="3.53776"
                           yFract="0.48847059"
                           z3="5.3944"
                           zFract="0.74482321"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.85232"
                           xFract="0.25575614"
                           y3="5.43501"
                           yFract="0.75043037"
                           z3="3.60598"
                           zFract="0.49788996"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6637"
                           xFract="0.50585956"
                           y3="7.19865"
                           yFract="0.99394217"
                           z3="0.0354"
                           zFract="0.0048878"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6849"
                           xFract="0.50878672"
                           y3="1.81881"
                           yFract="0.2511293"
                           z3="1.79555"
                           zFract="0.24791771"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39445"
                           xFract="0.74483012"
                           y3="0.0321"
                           yFract="0.00443216"
                           z3="1.77696"
                           zFract="0.24535093"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44988"
                           xFract="0.75248353"
                           y3="1.7700"
                           yFract="0.24438994"
                           z3="0.02391"
                           zFract="0.00330134"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65792"
                           xFract="0.5050615"
                           y3="0.04986"
                           yFract="0.00688434"
                           z3="3.65476"
                           zFract="0.50462518"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64863"
                           xFract="0.50377879"
                           y3="1.80906"
                           yFract="0.24978309"
                           z3="5.42746"
                           zFract="0.74938792"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.34959"
                           xFract="0.73863614"
                           y3="0.07067"
                           yFract="0.00975765"
                           z3="5.46275"
                           zFract="0.75426053"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42462"
                           xFract="0.74899579"
                           y3="1.7782"
                           yFract="0.24552214"
                           z3="3.61422"
                           zFract="0.49902769"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63488"
                           xFract="0.50188028"
                           y3="3.58598"
                           yFract="0.49512849"
                           z3="7.23296"
                           zFract="0.99867947"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60765"
                           xFract="0.49812054"
                           y3="5.35908"
                           yFract="0.73994646"
                           z3="1.93233"
                           zFract="0.2668034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5182"
                           xFract="0.7619167"
                           y3="3.68833"
                           yFract="0.50926031"
                           z3="1.86274"
                           zFract="0.25719487"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38202"
                           xFract="0.74311386"
                           y3="5.44163"
                           yFract="0.75134442"
                           z3="0.01624"
                           zFract="0.00224231"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61692"
                           xFract="0.49940049"
                           y3="3.59176"
                           yFract="0.49592656"
                           z3="3.58357"
                           zFract="0.49479574"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71482"
                           xFract="0.51291787"
                           y3="5.32314"
                           yFract="0.7349841"
                           z3="5.40727"
                           zFract="0.74660022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37069"
                           xFract="0.74154949"
                           y3="3.62554"
                           yFract="0.50059068"
                           z3="5.38072"
                           zFract="0.74293437"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52103"
                           xFract="0.76230745"
                           y3="5.49727"
                           yFract="0.75902683"
                           z3="3.70993"
                           zFract="0.51224269"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;;;;s6;s3;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s3s7s10s11s13s14s15;s3;s4s8;s2s18;s2s18s19;s8s18s19;s15s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s3s11s16s17;s2s18s20s24s26;s17s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s25s29;s6s9s22s24s25s29s30;s5s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.912">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.2257"
                           xFract="0.99767705"
                           y3="7.23592"
                           yFract="0.99908816"
                           z3="7.16217"
                           zFract="0.98890525"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14619"
                           xFract="0.98669884"
                           y3="1.77139"
                           yFract="0.24458186"
                           z3="1.7224"
                           zFract="0.23781764"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91738"
                           xFract="0.2647392"
                           y3="0.00431"
                           yFract="0.0005951"
                           z3="1.81447"
                           zFract="0.25053006"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84798"
                           xFract="0.2551569"
                           y3="1.71608"
                           yFract="0.23694502"
                           z3="0.04666"
                           zFract="0.00644251"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.2381"
                           xFract="0.99938916"
                           y3="7.23057"
                           yFract="0.99834947"
                           z3="3.68364"
                           zFract="0.50861274"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20683"
                           xFract="0.99507161"
                           y3="1.85803"
                           yFract="0.25654454"
                           z3="5.4884"
                           zFract="0.75780211"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77818"
                           xFract="0.24551938"
                           y3="7.2230"
                           yFract="0.99730425"
                           z3="5.35204"
                           zFract="0.73897442"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70552"
                           xFract="0.23548697"
                           y3="1.84396"
                           yFract="0.25460185"
                           z3="3.53136"
                           zFract="0.48758692"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23733"
                           xFract="0.99928285"
                           y3="3.63058"
                           yFract="0.50128657"
                           z3="7.21144"
                           zFract="0.99570813"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0621"
                           xFract="0.00857436"
                           y3="5.56518"
                           yFract="0.76840339"
                           z3="1.85022"
                           zFract="0.25546619"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68364"
                           xFract="0.23246592"
                           y3="3.62413"
                           yFract="0.50039599"
                           z3="1.79312"
                           zFract="0.2475822"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79095"
                           xFract="0.24728258"
                           y3="5.47077"
                           yFract="0.75536788"
                           z3="7.20118"
                           zFract="0.99429149"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03877"
                           xFract="0.00535311"
                           y3="3.65729"
                           yFract="0.50497451"
                           z3="3.65122"
                           zFract="0.5041364"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03783"
                           xFract="0.00522332"
                           y3="5.43233"
                           yFract="0.75006034"
                           z3="5.43358"
                           zFract="0.75023293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70536"
                           xFract="0.23546487"
                           y3="3.53267"
                           yFract="0.4877678"
                           z3="5.40458"
                           zFract="0.7462288"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84116"
                           xFract="0.25421524"
                           y3="5.43839"
                           yFract="0.75089706"
                           z3="3.59202"
                           zFract="0.49596246"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67461"
                           xFract="0.50736594"
                           y3="7.20004"
                           yFract="0.99413409"
                           z3="0.0314"
                           zFract="0.00433551"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69176"
                           xFract="0.5097339"
                           y3="1.81524"
                           yFract="0.25063638"
                           z3="1.79202"
                           zFract="0.24743032"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.3951"
                           xFract="0.74491986"
                           y3="0.03153"
                           yFract="0.00435345"
                           z3="1.77563"
                           zFract="0.24516729"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45082"
                           xFract="0.75261332"
                           y3="1.76307"
                           yFract="0.24343309"
                           z3="0.01726"
                           zFract="0.00238315"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65819"
                           xFract="0.50509877"
                           y3="0.05587"
                           yFract="0.00771416"
                           z3="3.65525"
                           zFract="0.50469284"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64093"
                           xFract="0.50271563"
                           y3="1.81409"
                           yFract="0.2504776"
                           z3="5.43661"
                           zFract="0.75065129"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.3554"
                           xFract="0.73943835"
                           y3="0.08357"
                           yFract="0.0115388"
                           z3="5.46949"
                           zFract="0.75519115"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42176"
                           xFract="0.7486009"
                           y3="1.77358"
                           yFract="0.24488424"
                           z3="3.61499"
                           zFract="0.499134"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63169"
                           xFract="0.50143983"
                           y3="3.59709"
                           yFract="0.49666249"
                           z3="7.23403"
                           zFract="0.9988272"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60573"
                           xFract="0.49785544"
                           y3="5.35616"
                           yFract="0.73954329"
                           z3="1.94182"
                           zFract="0.26811371"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52542"
                           xFract="0.76291359"
                           y3="3.68945"
                           yFract="0.50941495"
                           z3="1.8706"
                           zFract="0.25828012"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.38872"
                           xFract="0.74403896"
                           y3="5.43952"
                           yFract="0.75105309"
                           z3="0.02093"
                           zFract="0.00288988"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61516"
                           xFract="0.49915748"
                           y3="3.58515"
                           yFract="0.49501389"
                           z3="3.5839"
                           zFract="0.4948413"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71489"
                           xFract="0.51292754"
                           y3="5.31187"
                           yFract="0.73342801"
                           z3="5.41023"
                           zFract="0.74700892"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3682"
                           xFract="0.74120569"
                           y3="3.62492"
                           yFract="0.50050507"
                           z3="5.37792"
                           zFract="0.74254776"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5215"
                           xFract="0.76237234"
                           y3="5.50464"
                           yFract="0.76004443"
                           z3="3.70983"
                           zFract="0.51222889"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3;s6;;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s7s10s11s13s14s15;;s3s4s8;s2s18;s2s18s19;s3s8s18s19;s15s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s11s16s17;s2s18s20s24s26;s17s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s25s29;s6s9s22s24s25s29s30;s5s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.913">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22738"
                           xFract="0.99790902"
                           y3="7.23422"
                           yFract="0.99885344"
                           z3="7.15761"
                           zFract="0.98827563"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14668"
                           xFract="0.98676649"
                           y3="1.76548"
                           yFract="0.24376585"
                           z3="1.7162"
                           zFract="0.23696159"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91401"
                           xFract="0.26427389"
                           y3="0.01709"
                           yFract="0.00235967"
                           z3="1.82534"
                           zFract="0.25203092"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8485"
                           xFract="0.2552287"
                           y3="1.7180"
                           yFract="0.23721012"
                           z3="0.0397"
                           zFract="0.00548151"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.23913"
                           xFract="0.99953138"
                           y3="7.23423"
                           yFract="0.99885482"
                           z3="3.68328"
                           zFract="0.50856304"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21008"
                           xFract="0.99552035"
                           y3="1.8512"
                           yFract="0.2556015"
                           z3="5.49284"
                           zFract="0.75841516"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77833"
                           xFract="0.24554009"
                           y3="7.22411"
                           yFract="0.99745752"
                           z3="5.3516"
                           zFract="0.73891367"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70861"
                           xFract="0.23591361"
                           y3="1.84528"
                           yFract="0.25478411"
                           z3="3.52776"
                           zFract="0.48708986"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23947"
                           xFract="0.99957832"
                           y3="3.62756"
                           yFract="0.50086959"
                           z3="7.20173"
                           zFract="0.99436743"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.05469"
                           xFract="0.00755123"
                           y3="5.56422"
                           yFract="0.76827084"
                           z3="1.8443"
                           zFract="0.25464879"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.68911"
                           xFract="0.23322118"
                           y3="3.62299"
                           yFract="0.50023859"
                           z3="1.78257"
                           zFract="0.24612552"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79349"
                           xFract="0.24763328"
                           y3="5.47465"
                           yFract="0.7559036"
                           z3="7.20151"
                           zFract="0.99433706"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03264"
                           xFract="0.00450672"
                           y3="3.64695"
                           yFract="0.50354683"
                           z3="3.65883"
                           zFract="0.50518714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.03047"
                           xFract="0.0042071"
                           y3="5.43297"
                           yFract="0.75014871"
                           z3="5.43675"
                           zFract="0.75067062"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70241"
                           xFract="0.23505756"
                           y3="3.52789"
                           yFract="0.48710781"
                           z3="5.41561"
                           zFract="0.74775175"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.82949"
                           xFract="0.25260393"
                           y3="5.44181"
                           yFract="0.75136927"
                           z3="3.5781"
                           zFract="0.49404048"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6852"
                           xFract="0.50882814"
                           y3="7.2014"
                           yFract="0.99432187"
                           z3="0.02683"
                           zFract="0.00370451"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69838"
                           xFract="0.51064795"
                           y3="1.81197"
                           yFract="0.25018488"
                           z3="1.78848"
                           zFract="0.24694154"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39612"
                           xFract="0.7450607"
                           y3="0.03009"
                           yFract="0.00415463"
                           z3="1.77482"
                           zFract="0.24505545"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45134"
                           xFract="0.75268511"
                           y3="1.75678"
                           yFract="0.24256461"
                           z3="0.01001"
                           zFract="0.00138211"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65803"
                           xFract="0.50507668"
                           y3="0.06168"
                           yFract="0.00851637"
                           z3="3.6556"
                           zFract="0.50474116"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63216"
                           xFract="0.50150472"
                           y3="1.8195"
                           yFract="0.25122457"
                           z3="5.44617"
                           zFract="0.75197127"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36211"
                           xFract="0.74036482"
                           y3="0.09617"
                           yFract="0.01327852"
                           z3="5.47629"
                           zFract="0.75613005"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41927"
                           xFract="0.7482571"
                           y3="1.76928"
                           yFract="0.24429053"
                           z3="3.61577"
                           zFract="0.4992417"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62807"
                           xFract="0.50094"
                           y3="3.60875"
                           yFract="0.49827243"
                           z3="7.23552"
                           zFract="0.99903293"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60415"
                           xFract="0.49763729"
                           y3="5.35353"
                           yFract="0.73918015"
                           z3="1.95064"
                           zFract="0.26933152"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53263"
                           xFract="0.7639091"
                           y3="3.69052"
                           yFract="0.50956269"
                           z3="1.87852"
                           zFract="0.25937367"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39621"
                           xFract="0.74507313"
                           y3="5.43703"
                           yFract="0.75070928"
                           z3="0.02587"
                           zFract="0.00357196"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61313"
                           xFract="0.49887719"
                           y3="3.5780"
                           yFract="0.49402667"
                           z3="3.58445"
                           zFract="0.49491724"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71367"
                           xFract="0.51275909"
                           y3="5.30121"
                           yFract="0.73195615"
                           z3="5.41335"
                           zFract="0.7474397"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36658"
                           xFract="0.74098201"
                           y3="3.62381"
                           yFract="0.50035181"
                           z3="5.37537"
                           zFract="0.74219568"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52138"
                           xFract="0.76235578"
                           y3="5.51202"
                           yFract="0.76106341"
                           z3="3.70901"
                           zFract="0.51211567"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3;s6;;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s7s10s11s13s14s15;;s3s4s8;s2s18;s2s18s19;s3s8s18s19;s15s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s11s16s17;s2s18s24s26;s17s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s25s29;s6s9s22s24s25s29s30;s5s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.914">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22932"
                           xFract="0.99817688"
                           y3="7.23229"
                           yFract="0.99858696"
                           z3="7.15336"
                           zFract="0.98768882"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.14801"
                           xFract="0.98695013"
                           y3="1.75943"
                           yFract="0.2429305"
                           z3="1.71046"
                           zFract="0.23616905"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.91003"
                           xFract="0.26372436"
                           y3="0.03027"
                           yFract="0.00417948"
                           z3="1.83666"
                           zFract="0.25359391"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84892"
                           xFract="0.25528669"
                           y3="1.72047"
                           yFract="0.23755116"
                           z3="0.03213"
                           zFract="0.0044363"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24017"
                           xFract="0.99967498"
                           y3="7.23865"
                           yFract="0.9994651"
                           z3="3.68248"
                           zFract="0.50845258"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21346"
                           xFract="0.99598703"
                           y3="1.8436"
                           yFract="0.25455214"
                           z3="5.49686"
                           zFract="0.75897022"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77924"
                           xFract="0.24566574"
                           y3="7.22559"
                           yFract="0.99766186"
                           z3="5.35162"
                           zFract="0.73891643"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7124"
                           xFract="0.23643691"
                           y3="1.84626"
                           yFract="0.25491942"
                           z3="3.52437"
                           zFract="0.48662179"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24137"
                           xFract="0.99984066"
                           y3="3.62466"
                           yFract="0.50046917"
                           z3="7.19204"
                           zFract="0.9930295"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04656"
                           xFract="0.0064287"
                           y3="5.56276"
                           yFract="0.76806925"
                           z3="1.83767"
                           zFract="0.25373337"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.69544"
                           xFract="0.23409519"
                           y3="3.62176"
                           yFract="0.50006876"
                           z3="1.77136"
                           zFract="0.24457772"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79664"
                           xFract="0.24806821"
                           y3="5.47839"
                           yFract="0.75642"
                           z3="7.20207"
                           zFract="0.99441438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02563"
                           xFract="0.00353882"
                           y3="3.6361"
                           yFract="0.50204873"
                           z3="3.66637"
                           zFract="0.50622822"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02249"
                           xFract="0.00310527"
                           y3="5.43354"
                           yFract="0.75022741"
                           z3="5.44018"
                           zFract="0.75114421"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.7007"
                           xFract="0.23482145"
                           y3="3.5235"
                           yFract="0.48650167"
                           z3="5.42738"
                           zFract="0.74937687"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81731"
                           xFract="0.25092219"
                           y3="5.44521"
                           yFract="0.75183872"
                           z3="3.56436"
                           zFract="0.49214335"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69533"
                           xFract="0.51022682"
                           y3="7.20269"
                           yFract="0.99449998"
                           z3="0.02175"
                           zFract="0.0030031"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70472"
                           xFract="0.51152333"
                           y3="1.80907"
                           yFract="0.24978447"
                           z3="1.7849"
                           zFract="0.24644723"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39751"
                           xFract="0.74525262"
                           y3="0.02775"
                           yFract="0.00383154"
                           z3="1.77456"
                           zFract="0.24501955"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45142"
                           xFract="0.75269616"
                           y3="1.75129"
                           yFract="0.24180659"
                           z3="0.00225"
                           zFract="0.00031067"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65743"
                           xFract="0.50499384"
                           y3="0.06723"
                           yFract="0.00928268"
                           z3="3.65584"
                           zFract="0.5047743"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62232"
                           xFract="0.50014608"
                           y3="1.82526"
                           yFract="0.25201988"
                           z3="5.45607"
                           zFract="0.7533382"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.36968"
                           xFract="0.74141004"
                           y3="0.10831"
                           yFract="0.01495473"
                           z3="5.48302"
                           zFract="0.75705928"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4172"
                           xFract="0.74797129"
                           y3="1.76533"
                           yFract="0.24374514"
                           z3="3.61657"
                           zFract="0.49935216"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62406"
                           xFract="0.50038633"
                           y3="3.62092"
                           yFract="0.49995278"
                           z3="7.23751"
                           zFract="0.9993077"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60295"
                           xFract="0.4974716"
                           y3="5.35124"
                           yFract="0.73886397"
                           z3="1.95872"
                           zFract="0.27044715"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53976"
                           xFract="0.76489356"
                           y3="3.69149"
                           yFract="0.50969662"
                           z3="1.88645"
                           zFract="0.26046859"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40444"
                           xFract="0.74620947"
                           y3="5.43414"
                           yFract="0.75031025"
                           z3="0.03104"
                           zFract="0.0042858"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61081"
                           xFract="0.49855686"
                           y3="3.57033"
                           yFract="0.49296764"
                           z3="3.58522"
                           zFract="0.49502356"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.71112"
                           xFract="0.512407"
                           y3="5.29129"
                           yFract="0.73058646"
                           z3="5.41655"
                           zFract="0.74788154"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36586"
                           xFract="0.7408826"
                           y3="3.62217"
                           yFract="0.50012537"
                           z3="5.37309"
                           zFract="0.74188087"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52061"
                           xFract="0.76224946"
                           y3="5.51941"
                           yFract="0.76208377"
                           z3="3.70749"
                           zFract="0.51190579"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
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                     <bond atomRefs2="a5 a32" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
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                     <bond atomRefs2="a11 a26" order="S"/>
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                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
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                     <bond atomRefs2="a13 a16" order="S"/>
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                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;;s3;s6;;s4s8s10;s7;s8s10s11;s7s12s13;s8s12s13s14;s7s10s11s13s14s15;;s3s4s8;s2s18;s2s18s19;s3s8s18s19;s15s21;s6s21s22;s2s6s18s19s21s22s23;s12s15s22;s11s16s17;s2s18s24s26;s17s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s25s29;s6s9s22s24s25s29s30;s5s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.915">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23157"
                           xFract="0.99848754"
                           y3="7.2301"
                           yFract="0.99828458"
                           z3="7.1495"
                           zFract="0.98715586"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15021"
                           xFract="0.98725389"
                           y3="1.75331"
                           yFract="0.24208549"
                           z3="1.70521"
                           zFract="0.23544416"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.90545"
                           xFract="0.26309198"
                           y3="0.04378"
                           yFract="0.00604485"
                           z3="1.84826"
                           zFract="0.25519556"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84924"
                           xFract="0.25533088"
                           y3="1.72345"
                           yFract="0.23796262"
                           z3="0.02405"
                           zFract="0.00332067"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24121"
                           xFract="0.99981857"
                           y3="0.00129"
                           yFract="0.00017811"
                           z3="3.68122"
                           zFract="0.50827861"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21697"
                           xFract="0.99647167"
                           y3="1.83525"
                           yFract="0.25339923"
                           z3="5.50038"
                           zFract="0.75945623"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78093"
                           xFract="0.24589908"
                           y3="7.22737"
                           yFract="0.99790764"
                           z3="5.35208"
                           zFract="0.73897995"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71687"
                           xFract="0.2370541"
                           y3="1.84695"
                           yFract="0.25501469"
                           z3="3.52127"
                           zFract="0.48619376"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00044"
                           xFract="0.00006075"
                           y3="3.62188"
                           yFract="0.50008533"
                           z3="7.18249"
                           zFract="0.9917109"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03776"
                           xFract="0.00521365"
                           y3="5.5608"
                           yFract="0.76779863"
                           z3="1.83033"
                           zFract="0.25271991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.70258"
                           xFract="0.23508103"
                           y3="3.62042"
                           yFract="0.49988374"
                           z3="1.75955"
                           zFract="0.24294707"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80039"
                           xFract="0.24858599"
                           y3="5.48202"
                           yFract="0.75692121"
                           z3="7.20288"
                           zFract="0.99452622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01783"
                           xFract="0.00246185"
                           y3="3.62481"
                           yFract="0.50048988"
                           z3="3.6738"
                           zFract="0.5072541"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01394"
                           xFract="0.00192474"
                           y3="5.43401"
                           yFract="0.7502923"
                           z3="5.44382"
                           zFract="0.7516468"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70027"
                           xFract="0.23476208"
                           y3="3.51961"
                           yFract="0.48596456"
                           z3="5.43976"
                           zFract="0.75108622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80463"
                           xFract="0.24917142"
                           y3="5.44852"
                           yFract="0.75229575"
                           z3="3.55093"
                           zFract="0.49028902"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70486"
                           xFract="0.51154266"
                           y3="7.20382"
                           yFract="0.99465601"
                           z3="0.01619"
                           zFract="0.00223541"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71074"
                           xFract="0.51235453"
                           y3="1.80658"
                           yFract="0.24944066"
                           z3="1.78126"
                           zFract="0.24594465"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39927"
                           xFract="0.74549563"
                           y3="0.02448"
                           yFract="0.00338004"
                           z3="1.77489"
                           zFract="0.24506512"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45106"
                           xFract="0.75264645"
                           y3="1.74677"
                           yFract="0.24118249"
                           z3="7.23662"
                           zFract="0.99918481"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65637"
                           xFract="0.50484748"
                           y3="0.07246"
                           yFract="0.0100048"
                           z3="3.65604"
                           zFract="0.50480192"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61149"
                           xFract="0.49865075"
                           y3="1.83135"
                           yFract="0.25286074"
                           z3="5.46626"
                           zFract="0.75474517"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.37801"
                           xFract="0.74256019"
                           y3="0.11984"
                           yFract="0.01654672"
                           z3="5.48953"
                           zFract="0.75795814"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41558"
                           xFract="0.74774761"
                           y3="1.76178"
                           yFract="0.24325498"
                           z3="3.6174"
                           zFract="0.49946676"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61973"
                           xFract="0.49978847"
                           y3="3.63351"
                           yFract="0.50169112"
                           z3="7.24006"
                           zFract="0.99965979"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60216"
                           xFract="0.49736252"
                           y3="5.34936"
                           yFract="0.73860439"
                           z3="1.9660"
                           zFract="0.27145233"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54679"
                           xFract="0.76586422"
                           y3="3.69234"
                           yFract="0.50981398"
                           z3="1.89433"
                           zFract="0.26155661"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41338"
                           xFract="0.74744385"
                           y3="5.43083"
                           yFract="0.74985323"
                           z3="0.03638"
                           zFract="0.00502311"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60817"
                           xFract="0.49819234"
                           y3="3.56216"
                           yFract="0.49183959"
                           z3="3.58623"
                           zFract="0.49516301"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70721"
                           xFract="0.51186713"
                           y3="5.28226"
                           yFract="0.72933966"
                           z3="5.41977"
                           zFract="0.74832614"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3661"
                           xFract="0.74091574"
                           y3="3.61995"
                           yFract="0.49981885"
                           z3="5.37111"
                           zFract="0.74160748"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51919"
                           xFract="0.76205339"
                           y3="5.52677"
                           yFract="0.76309999"
                           z3="3.70532"
                           zFract="0.51160617"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;s5;;s3;;;s4s8s10;s7s9;s8s10s11;s7s9s12s13;s8s9s12s13s14;s7s10s11s13s14;;s3s4s8;s2s5s18;s6;s3s8s18s19;s15s20s21;s5s6s20s21s22;s2s5s6s18s19s21s22s23;s12s15s20s22;s11s16;s2s18s24s26;s17s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s25s29;s6s20s22s24s25s29s30;s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.916">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23415"
                           xFract="0.99884377"
                           y3="7.22766"
                           yFract="0.99794768"
                           z3="7.14614"
                           zFract="0.98669193"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15327"
                           xFract="0.9876764"
                           y3="1.74718"
                           yFract="0.2412391"
                           z3="1.70047"
                           zFract="0.23478969"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.9003"
                           xFract="0.2623809"
                           y3="0.0575"
                           yFract="0.00793922"
                           z3="1.8600"
                           zFract="0.25681655"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84947"
                           xFract="0.25536263"
                           y3="1.72687"
                           yFract="0.23843483"
                           z3="0.01555"
                           zFract="0.00214704"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="7.24222"
                           xFract="0.99995803"
                           y3="0.0072"
                           yFract="0.00099413"
                           z3="3.67949"
                           zFract="0.50803974"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22065"
                           xFract="0.99697978"
                           y3="1.8262"
                           yFract="0.25214966"
                           z3="5.50332"
                           zFract="0.75986217"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78343"
                           xFract="0.24624427"
                           y3="7.2294"
                           yFract="0.99818792"
                           z3="5.35297"
                           zFract="0.73910283"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7220"
                           xFract="0.23776242"
                           y3="1.84741"
                           yFract="0.2550782"
                           z3="3.5185"
                           zFract="0.4858113"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00166"
                           xFract="0.0002292"
                           y3="3.61925"
                           yFract="0.4997222"
                           z3="7.1732"
                           zFract="0.9904282"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02837"
                           xFract="0.00391714"
                           y3="5.55834"
                           yFract="0.76745897"
                           z3="1.82231"
                           zFract="0.25161256"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71043"
                           xFract="0.23616491"
                           y3="3.61899"
                           yFract="0.4996863"
                           z3="1.74722"
                           zFract="0.24124463"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80473"
                           xFract="0.24918523"
                           y3="5.48555"
                           yFract="0.75740861"
                           z3="7.20397"
                           zFract="0.99467672"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00934"
                           xFract="0.00128961"
                           y3="3.61314"
                           yFract="0.49887857"
                           z3="3.6811"
                           zFract="0.50826204"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00488"
                           xFract="0.0006738"
                           y3="5.4344"
                           yFract="0.75034615"
                           z3="5.4476"
                           zFract="0.75216872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70117"
                           xFract="0.23488635"
                           y3="3.51631"
                           yFract="0.48550892"
                           z3="5.4526"
                           zFract="0.75285909"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.79147"
                           xFract="0.24735438"
                           y3="5.45167"
                           yFract="0.75273068"
                           z3="3.53795"
                           zFract="0.48849683"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.71364"
                           xFract="0.51275495"
                           y3="7.20476"
                           yFract="0.9947858"
                           z3="0.01022"
                           zFract="0.00141111"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71644"
                           xFract="0.51314155"
                           y3="1.80457"
                           yFract="0.24916314"
                           z3="1.77751"
                           zFract="0.24542687"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4014"
                           xFract="0.74578973"
                           y3="0.02029"
                           yFract="0.00280151"
                           z3="1.7758"
                           zFract="0.24519076"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45025"
                           xFract="0.75253461"
                           y3="1.74338"
                           yFract="0.24071442"
                           z3="7.22821"
                           zFract="0.99802362"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65486"
                           xFract="0.50463899"
                           y3="0.07732"
                           yFract="0.01067584"
                           z3="3.65626"
                           zFract="0.50483229"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59975"
                           xFract="0.49702976"
                           y3="1.83771"
                           yFract="0.25373889"
                           z3="5.47664"
                           zFract="0.75617837"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.38703"
                           xFract="0.74380561"
                           y3="0.13057"
                           yFract="0.01802825"
                           z3="5.49564"
                           zFract="0.75880177"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41442"
                           xFract="0.74758744"
                           y3="1.75868"
                           yFract="0.24282695"
                           z3="3.61826"
                           zFract="0.4995855"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61514"
                           xFract="0.49915471"
                           y3="3.64646"
                           yFract="0.50347917"
                           z3="0.0007"
                           zFract="0.00009665"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60182"
                           xFract="0.49731558"
                           y3="5.34796"
                           yFract="0.73841108"
                           z3="1.97241"
                           zFract="0.27233738"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55364"
                           xFract="0.76681002"
                           y3="3.69302"
                           yFract="0.50990787"
                           z3="1.9021"
                           zFract="0.26262944"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42294"
                           xFract="0.74876383"
                           y3="5.4271"
                           yFract="0.74933821"
                           z3="0.04187"
                           zFract="0.00578113"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60519"
                           xFract="0.49778088"
                           y3="3.55355"
                           yFract="0.49065077"
                           z3="3.58747"
                           zFract="0.49533422"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.70193"
                           xFract="0.51113811"
                           y3="5.27425"
                           yFract="0.72823369"
                           z3="5.42294"
                           zFract="0.74876383"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3673"
                           xFract="0.74108142"
                           y3="3.61713"
                           yFract="0.49942948"
                           z3="5.36945"
                           zFract="0.74137828"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51708"
                           xFract="0.76176206"
                           y3="5.53404"
                           yFract="0.76410378"
                           z3="3.70253"
                           zFract="0.51122095"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a19" order="S"/>
                     <bond atomRefs2="a5 a23" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a24" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s2;s5;;s3;;;s4s8s10;s7s9;s8s11;s7s9s12s13;s8s9s12s13s14;s7s10s11s13s14;;s3s4s8;s2s5s18;s6;s3s8s18s19;s15s20s21;s5s6s20s21s22;s2s5s6s18s19s21s22s23;s4s11s18;s11s16s25;s2s18s24s26;s17s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s29;s6s20s22s24s29s30;s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.917">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23711"
                           xFract="0.99925247"
                           y3="7.22496"
                           yFract="0.99757488"
                           z3="7.14334"
                           zFract="0.98630533"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.15718"
                           xFract="0.98821626"
                           y3="1.74111"
                           yFract="0.240401"
                           z3="1.69626"
                           zFract="0.23420841"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.89461"
                           xFract="0.26159527"
                           y3="0.07133"
                           yFract="0.00984878"
                           z3="1.8717"
                           zFract="0.25843201"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84963"
                           xFract="0.25538472"
                           y3="1.73067"
                           yFract="0.23895951"
                           z3="0.00678"
                           zFract="0.00093614"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00069"
                           xFract="0.00009527"
                           y3="0.0138"
                           yFract="0.00190541"
                           z3="3.6773"
                           zFract="0.50773736"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2245"
                           xFract="0.99751136"
                           y3="1.81652"
                           yFract="0.25081311"
                           z3="5.50559"
                           zFract="0.7601756"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78675"
                           xFract="0.24670267"
                           y3="7.23162"
                           yFract="0.99849445"
                           z3="5.35425"
                           zFract="0.73927957"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72778"
                           xFract="0.23856048"
                           y3="1.84773"
                           yFract="0.25512239"
                           z3="3.51615"
                           zFract="0.48548683"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00244"
                           xFract="0.0003369"
                           y3="3.61676"
                           yFract="0.49937839"
                           z3="7.16433"
                           zFract="0.98920349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0185"
                           xFract="0.00255436"
                           y3="5.55536"
                           yFract="0.76704751"
                           z3="1.81364"
                           zFract="0.25041546"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71891"
                           xFract="0.23733577"
                           y3="3.61744"
                           yFract="0.49947228"
                           z3="1.73449"
                           zFract="0.23948695"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80964"
                           xFract="0.24986317"
                           y3="5.48901"
                           yFract="0.75788634"
                           z3="7.20536"
                           zFract="0.99486864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00029"
                           xFract="0.00004004"
                           y3="3.60113"
                           yFract="0.49722031"
                           z3="3.68821"
                           zFract="0.50924374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23793"
                           xFract="0.99936569"
                           y3="5.43471"
                           yFract="0.75038895"
                           z3="5.45144"
                           zFract="0.75269892"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70337"
                           xFract="0.23519011"
                           y3="3.51369"
                           yFract="0.48514717"
                           z3="5.46572"
                           zFract="0.75467061"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.77785"
                           xFract="0.24547382"
                           y3="5.45458"
                           yFract="0.75313247"
                           z3="3.52556"
                           zFract="0.4867861"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.72155"
                           xFract="0.51384711"
                           y3="7.20543"
                           yFract="0.9948783"
                           z3="0.0039"
                           zFract="0.00053849"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72177"
                           xFract="0.51387748"
                           y3="1.80308"
                           yFract="0.24895741"
                           z3="1.77364"
                           zFract="0.24489253"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40389"
                           xFract="0.74613353"
                           y3="0.01521"
                           yFract="0.0021001"
                           z3="1.77728"
                           zFract="0.24539511"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44901"
                           xFract="0.7523634"
                           y3="1.74129"
                           yFract="0.24042585"
                           z3="7.2197"
                           zFract="0.99684861"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65289"
                           xFract="0.50436699"
                           y3="0.08176"
                           yFract="0.01128888"
                           z3="3.65656"
                           zFract="0.50487372"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58722"
                           xFract="0.4952997"
                           y3="1.8443"
                           yFract="0.25464879"
                           z3="5.48713"
                           zFract="0.75762676"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.39662"
                           xFract="0.74512974"
                           y3="0.14033"
                           yFract="0.01937584"
                           z3="5.50117"
                           zFract="0.75956531"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41375"
                           xFract="0.74749493"
                           y3="1.75605"
                           yFract="0.24246382"
                           z3="3.61915"
                           zFract="0.49970839"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61036"
                           xFract="0.49849472"
                           y3="3.65966"
                           yFract="0.50530174"
                           z3="0.00452"
                           zFract="0.00062409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60196"
                           xFract="0.49733491"
                           y3="5.34709"
                           yFract="0.73829096"
                           z3="1.97791"
                           zFract="0.27309678"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56025"
                           xFract="0.76772269"
                           y3="3.69347"
                           yFract="0.50997"
                           z3="1.90968"
                           zFract="0.26367603"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43305"
                           xFract="0.75015975"
                           y3="5.42294"
                           yFract="0.74876383"
                           z3="0.04743"
                           zFract="0.00654882"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60187"
                           xFract="0.49732248"
                           y3="3.54455"
                           yFract="0.48940811"
                           z3="3.58894"
                           zFract="0.49553719"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.69531"
                           xFract="0.51022406"
                           y3="5.26737"
                           yFract="0.72728375"
                           z3="5.42596"
                           zFract="0.74918081"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.36944"
                           xFract="0.7413769"
                           y3="3.61373"
                           yFract="0.49896003"
                           z3="5.36812"
                           zFract="0.74119464"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51427"
                           xFract="0.76137407"
                           y3="5.54119"
                           yFract="0.76509101"
                           z3="3.69917"
                           zFract="0.51075702"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;s3;;;s3s5;;;s4s8s10;s7s9;s8s11;s1;s8s9s12s13;s7s10s11s13;;s3s4s8;s2s18;s6;s3s8s18s19;s15s20s21;s6s20s21s22;s2s6s18s19s21s22s23;s4s11s18;s11s16s25;s2s18s24s26;s17s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s29;s6s14s20s22s24s29s30;s14s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.918">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24047"
                           xFract="0.9997164"
                           y3="7.2220"
                           yFract="0.99716618"
                           z3="7.14121"
                           zFract="0.98601123"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.16191"
                           xFract="0.98886935"
                           y3="1.73519"
                           yFract="0.2395836"
                           z3="1.6926"
                           zFract="0.23370306"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88843"
                           xFract="0.26074197"
                           y3="0.08512"
                           yFract="0.01175281"
                           z3="1.88316"
                           zFract="0.26001433"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84969"
                           xFract="0.25539301"
                           y3="1.73476"
                           yFract="0.23952423"
                           z3="7.24039"
                           zFract="0.99970535"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00166"
                           xFract="0.0002292"
                           y3="0.02104"
                           yFract="0.00290506"
                           z3="3.67464"
                           zFract="0.50737008"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22857"
                           xFract="0.99807332"
                           y3="1.8063"
                           yFract="0.249402"
                           z3="5.50711"
                           zFract="0.76038547"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79087"
                           xFract="0.24727153"
                           y3="7.23394"
                           yFract="0.99881478"
                           z3="5.3559"
                           zFract="0.73950739"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73415"
                           xFract="0.23944001"
                           y3="1.84799"
                           yFract="0.25515828"
                           z3="3.5143"
                           zFract="0.48523139"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00272"
                           xFract="0.00037556"
                           y3="3.61441"
                           yFract="0.49905392"
                           z3="7.15601"
                           zFract="0.98805472"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00826"
                           xFract="0.00114049"
                           y3="5.55185"
                           yFract="0.76656287"
                           z3="1.80439"
                           zFract="0.24913828"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72793"
                           xFract="0.23858119"
                           y3="3.61578"
                           yFract="0.49924308"
                           z3="1.72147"
                           zFract="0.23768924"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81506"
                           xFract="0.25061153"
                           y3="5.49243"
                           yFract="0.75835855"
                           z3="7.20708"
                           zFract="0.99510613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23334"
                           xFract="0.99873193"
                           y3="3.58889"
                           yFract="0.49553029"
                           z3="3.69512"
                           zFract="0.51019783"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22811"
                           xFract="0.99800981"
                           y3="5.43494"
                           yFract="0.75042071"
                           z3="5.45526"
                           zFract="0.75322636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.70688"
                           xFract="0.23567475"
                           y3="3.51186"
                           yFract="0.48489449"
                           z3="5.47894"
                           zFract="0.75649594"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76382"
                           xFract="0.24353665"
                           y3="5.45718"
                           yFract="0.75349146"
                           z3="3.51387"
                           zFract="0.48517202"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.72846"
                           xFract="0.51480119"
                           y3="7.20578"
                           yFract="0.99492663"
                           z3="7.23983"
                           zFract="0.99962803"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72672"
                           xFract="0.51456095"
                           y3="1.80214"
                           yFract="0.24882762"
                           z3="1.76962"
                           zFract="0.24433747"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40669"
                           xFract="0.74652014"
                           y3="0.00928"
                           yFract="0.00128132"
                           z3="1.77932"
                           zFract="0.24567678"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44735"
                           xFract="0.7521342"
                           y3="1.74062"
                           yFract="0.24033334"
                           z3="7.2113"
                           zFract="0.9956888"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65049"
                           xFract="0.50403561"
                           y3="0.08573"
                           yFract="0.01183703"
                           z3="3.65698"
                           zFract="0.50493171"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57404"
                           xFract="0.4934799"
                           y3="1.85104"
                           yFract="0.25557941"
                           z3="5.49759"
                           zFract="0.75907101"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.40667"
                           xFract="0.74651737"
                           y3="0.14893"
                           yFract="0.02056327"
                           z3="5.50595"
                           zFract="0.7602253"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41357"
                           xFract="0.74747008"
                           y3="1.75393"
                           yFract="0.2421711"
                           z3="3.62006"
                           zFract="0.49983404"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6055"
                           xFract="0.49782369"
                           y3="3.67302"
                           yFract="0.5071464"
                           z3="0.00903"
                           zFract="0.0012468"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60257"
                           xFract="0.49741913"
                           y3="5.34679"
                           yFract="0.73824954"
                           z3="1.98245"
                           zFract="0.27372364"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56654"
                           xFract="0.76859117"
                           y3="3.69365"
                           yFract="0.50999486"
                           z3="1.91701"
                           zFract="0.26468811"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44359"
                           xFract="0.75161504"
                           y3="5.41837"
                           yFract="0.74813283"
                           z3="0.05299"
                           zFract="0.00731651"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59822"
                           xFract="0.49681851"
                           y3="3.53525"
                           yFract="0.48812403"
                           z3="3.59063"
                           zFract="0.49577054"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68738"
                           xFract="0.50912914"
                           y3="5.26174"
                           yFract="0.72650639"
                           z3="5.42876"
                           zFract="0.74956742"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3725"
                           xFract="0.74179941"
                           y3="3.60974"
                           yFract="0.49840912"
                           z3="5.36716"
                           zFract="0.74106209"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51074"
                           xFract="0.76088667"
                           y3="5.54817"
                           yFract="0.76605476"
                           z3="3.69531"
                           zFract="0.51022406"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;;s3s5;s4;;s8s10;s7s9;s6;s1s13;s4s8s9s12;s7s10s11;s12;s3s8;s2s18;s6;s3s8s18s19;s4s15s20s21;s6s20s21s22;s2s6s13s18s19s21s22s23;s11s18;s11s16s25;s2s13s18s24s26;s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s17s29;s6s13s14s20s22s24s29s30;s13s14s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.919">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00173"
                           xFract="0.00023887"
                           y3="7.21882"
                           yFract="0.99672711"
                           z3="7.13983"
                           zFract="0.98582069"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.1674"
                           xFract="0.98962737"
                           y3="1.72951"
                           yFract="0.23879935"
                           z3="1.68949"
                           zFract="0.23327365"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.88181"
                           xFract="0.25982793"
                           y3="0.09873"
                           yFract="0.01363199"
                           z3="1.89418"
                           zFract="0.2615359"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84965"
                           xFract="0.25538749"
                           y3="1.73904"
                           yFract="0.24011519"
                           z3="7.23153"
                           zFract="0.99848202"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00258"
                           xFract="0.00035623"
                           y3="0.02885"
                           yFract="0.00398342"
                           z3="3.67153"
                           zFract="0.50694067"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23287"
                           xFract="0.99866704"
                           y3="1.79565"
                           yFract="0.24793152"
                           z3="5.50782"
                           zFract="0.7604835"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7958"
                           xFract="0.24795223"
                           y3="7.23628"
                           yFract="0.99913787"
                           z3="5.35788"
                           zFract="0.73978077"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74108"
                           xFract="0.24039686"
                           y3="1.84829"
                           yFract="0.25519971"
                           z3="3.51303"
                           zFract="0.48505604"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00244"
                           xFract="0.0003369"
                           y3="3.6122"
                           yFract="0.49874878"
                           z3="7.14836"
                           zFract="0.98699846"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24033"
                           xFract="0.99969707"
                           y3="5.54784"
                           yFract="0.7660092"
                           z3="1.79464"
                           zFract="0.24779207"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73736"
                           xFract="0.23988322"
                           y3="3.61402"
                           yFract="0.49900007"
                           z3="1.70829"
                           zFract="0.23586943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82094"
                           xFract="0.2514234"
                           y3="5.49585"
                           yFract="0.75883076"
                           z3="7.20914"
                           zFract="0.99539056"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22363"
                           xFract="0.99739124"
                           y3="3.57648"
                           yFract="0.4938168"
                           z3="3.70179"
                           zFract="0.51111878"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21805"
                           xFract="0.99662079"
                           y3="5.43508"
                           yFract="0.75044004"
                           z3="5.45897"
                           zFract="0.75373861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71164"
                           xFract="0.23633197"
                           y3="3.5109"
                           yFract="0.48476194"
                           z3="5.49205"
                           zFract="0.75830608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74943"
                           xFract="0.24154977"
                           y3="5.4594"
                           yFract="0.75379799"
                           z3="3.5030"
                           zFract="0.48367116"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.7343"
                           xFract="0.51560754"
                           y3="7.20578"
                           yFract="0.99492663"
                           z3="7.23302"
                           zFract="0.99868775"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73126"
                           xFract="0.5151878"
                           y3="1.80176"
                           yFract="0.24877515"
                           z3="1.76543"
                           zFract="0.24375894"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40976"
                           xFract="0.74694402"
                           y3="0.00258"
                           yFract="0.00035623"
                           z3="1.78187"
                           zFract="0.24602887"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44531"
                           xFract="0.75185253"
                           y3="1.74152"
                           yFract="0.24045761"
                           z3="7.20316"
                           zFract="0.99456488"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64769"
                           xFract="0.503649"
                           y3="0.08919"
                           yFract="0.01231477"
                           z3="3.65758"
                           zFract="0.50501455"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56041"
                           xFract="0.49159796"
                           y3="1.85786"
                           yFract="0.25652107"
                           z3="5.50792"
                           zFract="0.76049731"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.41702"
                           xFract="0.74794643"
                           y3="0.1562"
                           yFract="0.02156707"
                           z3="5.50979"
                           zFract="0.7607555"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41387"
                           xFract="0.7475115"
                           y3="1.75234"
                           yFract="0.24195156"
                           z3="3.62099"
                           zFract="0.49996244"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60068"
                           xFract="0.49715817"
                           y3="3.68641"
                           yFract="0.50899521"
                           z3="0.01426"
                           zFract="0.00196893"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60368"
                           xFract="0.49757239"
                           y3="5.34709"
                           yFract="0.73829096"
                           z3="1.98602"
                           zFract="0.27421656"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57244"
                           xFract="0.7694058"
                           y3="3.69349"
                           yFract="0.50997277"
                           z3="1.92401"
                           zFract="0.26565463"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45441"
                           xFract="0.753109"
                           y3="5.41341"
                           yFract="0.74744799"
                           z3="0.05849"
                           zFract="0.00807591"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59425"
                           xFract="0.49627036"
                           y3="3.52573"
                           yFract="0.48680957"
                           z3="3.59253"
                           zFract="0.49603287"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67822"
                           xFract="0.50786439"
                           y3="5.25743"
                           yFract="0.7259113"
                           z3="5.43123"
                           zFract="0.74990846"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37638"
                           xFract="0.74233513"
                           y3="3.60522"
                           yFract="0.49778503"
                           z3="5.36657"
                           zFract="0.74098063"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.5065"
                           xFract="0.76030124"
                           y3="5.55492"
                           yFract="0.76698676"
                           z3="3.69103"
                           zFract="0.50963311"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1;s3s5;s4;;s8;s1s7s9;s6;s13;s4s8s9s12;s7s11;s12;s3s8;s2s18;s6;s3s8s18s19;s4s15s20s21;s6s20s21s22;s2s6s13s18s19s21s22s23;s11s18;s11s16s25;s2s10s13s18s24s26;s10s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s17s29;s6s13s14s20s22s24s29s30;s10s13s14s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.920">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00595"
                           xFract="0.00082154"
                           y3="7.21543"
                           yFract="0.99625904"
                           z3="7.13927"
                           zFract="0.98574337"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.17359"
                           xFract="0.99048205"
                           y3="1.72417"
                           yFract="0.23806203"
                           z3="1.68692"
                           zFract="0.2329188"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87481"
                           xFract="0.25886141"
                           y3="0.11198"
                           yFract="0.01546146"
                           z3="1.90457"
                           zFract="0.26297048"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84947"
                           xFract="0.25536263"
                           y3="1.74343"
                           yFract="0.24072133"
                           z3="7.22289"
                           zFract="0.99728907"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00344"
                           xFract="0.00047497"
                           y3="0.03714"
                           yFract="0.00512805"
                           z3="3.66799"
                           zFract="0.50645189"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23746"
                           xFract="0.9993008"
                           y3="1.78471"
                           yFract="0.246421"
                           z3="5.50767"
                           zFract="0.76046279"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80147"
                           xFract="0.24873511"
                           y3="7.23855"
                           yFract="0.9994513"
                           z3="5.36015"
                           zFract="0.7400942"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.74849"
                           xFract="0.24141998"
                           y3="1.84874"
                           yFract="0.25526184"
                           z3="3.51242"
                           zFract="0.48497181"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00158"
                           xFract="0.00021816"
                           y3="3.61012"
                           yFract="0.49846159"
                           z3="7.14153"
                           zFract="0.98605541"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22982"
                           xFract="0.99824592"
                           y3="5.54331"
                           yFract="0.76538373"
                           z3="1.78447"
                           zFract="0.24638786"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74709"
                           xFract="0.24122668"
                           y3="3.61214"
                           yFract="0.49874049"
                           z3="1.69511"
                           zFract="0.23404962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82722"
                           xFract="0.2522905"
                           y3="5.49929"
                           yFract="0.75930573"
                           z3="7.21156"
                           zFract="0.99572469"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21384"
                           xFract="0.9960395"
                           y3="3.56399"
                           yFract="0.49209226"
                           z3="3.7082"
                           zFract="0.51200383"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20787"
                           xFract="0.9952152"
                           y3="5.43516"
                           yFract="0.75045109"
                           z3="5.46247"
                           zFract="0.75422187"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.71756"
                           xFract="0.23714937"
                           y3="3.51092"
                           yFract="0.4847647"
                           z3="5.50485"
                           zFract="0.76007342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.73473"
                           xFract="0.23952009"
                           y3="5.46116"
                           yFract="0.75404099"
                           z3="3.49303"
                           zFract="0.48229457"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.73899"
                           xFract="0.51625511"
                           y3="7.20537"
                           yFract="0.99487002"
                           z3="7.2261"
                           zFract="0.99773228"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7354"
                           xFract="0.51575942"
                           y3="1.80195"
                           yFract="0.24880138"
                           z3="1.76106"
                           zFract="0.24315556"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41306"
                           xFract="0.74739966"
                           y3="7.23774"
                           yFract="0.99933946"
                           z3="1.7849"
                           zFract="0.24644723"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44291"
                           xFract="0.75152115"
                           y3="1.74406"
                           yFract="0.24080831"
                           z3="7.19549"
                           zFract="0.99350586"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6445"
                           xFract="0.50320855"
                           y3="0.09209"
                           yFract="0.01271518"
                           z3="3.65838"
                           zFract="0.50512501"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54654"
                           xFract="0.48968288"
                           y3="1.86468"
                           yFract="0.25746273"
                           z3="5.51798"
                           zFract="0.76188633"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42752"
                           xFract="0.7493962"
                           y3="0.16196"
                           yFract="0.02236237"
                           z3="5.51255"
                           zFract="0.76113659"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41463"
                           xFract="0.74761644"
                           y3="1.75127"
                           yFract="0.24180382"
                           z3="3.62192"
                           zFract="0.50009085"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59601"
                           xFract="0.49651337"
                           y3="3.69971"
                           yFract="0.51083158"
                           z3="0.02021"
                           zFract="0.00279046"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60525"
                           xFract="0.49778917"
                           y3="5.34804"
                           yFract="0.73842213"
                           z3="1.98862"
                           zFract="0.27457555"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57784"
                           xFract="0.7701514"
                           y3="3.69295"
                           yFract="0.50989821"
                           z3="1.93059"
                           zFract="0.26656315"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46534"
                           xFract="0.75461814"
                           y3="5.40808"
                           yFract="0.74671206"
                           z3="0.06381"
                           zFract="0.00881046"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58999"
                           xFract="0.49568217"
                           y3="3.51613"
                           yFract="0.48548407"
                           z3="3.59463"
                           zFract="0.49632283"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66796"
                           xFract="0.50644775"
                           y3="5.25451"
                           yFract="0.72550812"
                           z3="5.4333"
                           zFract="0.75019427"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3810"
                           xFract="0.74297303"
                           y3="3.60023"
                           yFract="0.49709604"
                           z3="5.3664"
                           zFract="0.74095716"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50158"
                           xFract="0.75962192"
                           y3="5.56138"
                           yFract="0.76787871"
                           z3="3.68641"
                           zFract="0.50899521"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1;s3s5;s4;;s8;s1s7s9;s6;s13;s4s8s9s12;s7s11;s12;s3s8s11;s10;s6;s3s8s18;s4s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s11s18;s11s16s19s25;s2s10s13s18s24s26;s10s19s25s26s27;s8s11s15s16s18s22s24s26s27;s12s15s17s29;s6s13s14s20s22s24s29s30;s10s13s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.921">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0106"
                           xFract="0.00146358"
                           y3="7.21188"
                           yFract="0.99576888"
                           z3="7.1396"
                           zFract="0.98578893"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18039"
                           xFract="0.99142095"
                           y3="1.71924"
                           yFract="0.23738133"
                           z3="1.6849"
                           zFract="0.23263989"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86751"
                           xFract="0.25785348"
                           y3="0.1247"
                           yFract="0.01721775"
                           z3="1.91413"
                           zFract="0.26429046"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84912"
                           xFract="0.25531431"
                           y3="1.74782"
                           yFract="0.24132747"
                           z3="7.21469"
                           zFract="0.99615686"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00425"
                           xFract="0.00058681"
                           y3="0.04581"
                           yFract="0.00632514"
                           z3="3.66405"
                           zFract="0.50590789"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.24238"
                           xFract="0.99998012"
                           y3="1.77361"
                           yFract="0.24488838"
                           z3="5.50664"
                           zFract="0.76032057"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80785"
                           xFract="0.24961602"
                           y3="7.24066"
                           yFract="0.99974263"
                           z3="5.36266"
                           zFract="0.74044076"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75631"
                           xFract="0.24249971"
                           y3="1.84945"
                           yFract="0.25535987"
                           z3="3.51257"
                           zFract="0.48499252"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00009"
                           xFract="0.00001243"
                           y3="3.60814"
                           yFract="0.4981882"
                           z3="7.13561"
                           zFract="0.98523802"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21945"
                           xFract="0.99681409"
                           y3="5.53829"
                           yFract="0.7646906"
                           z3="1.77402"
                           zFract="0.24494499"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75698"
                           xFract="0.24259222"
                           y3="3.61016"
                           yFract="0.49846711"
                           z3="1.68208"
                           zFract="0.23225052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8338"
                           xFract="0.25319902"
                           y3="5.50278"
                           yFract="0.75978761"
                           z3="7.21434"
                           zFract="0.99610854"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20418"
                           xFract="0.99470571"
                           y3="3.55153"
                           yFract="0.49037186"
                           z3="3.71433"
                           zFract="0.51285022"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19766"
                           xFract="0.99380547"
                           y3="5.43517"
                           yFract="0.75045247"
                           z3="5.46566"
                           zFract="0.75466232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.72455"
                           xFract="0.2381145"
                           y3="3.51202"
                           yFract="0.48491658"
                           z3="5.51712"
                           zFract="0.76176758"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.71981"
                           xFract="0.23746003"
                           y3="5.46239"
                           yFract="0.75421082"
                           z3="3.48405"
                           zFract="0.48105467"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.74249"
                           xFract="0.51673836"
                           y3="7.20453"
                           yFract="0.99475404"
                           z3="7.21912"
                           zFract="0.99676853"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73911"
                           xFract="0.51627168"
                           y3="1.8027"
                           yFract="0.24890494"
                           z3="1.75651"
                           zFract="0.24252733"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4165"
                           xFract="0.74787464"
                           y3="7.22984"
                           yFract="0.99824868"
                           z3="1.78833"
                           zFract="0.24692082"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44019"
                           xFract="0.7511456"
                           y3="1.74831"
                           yFract="0.24139513"
                           z3="7.18844"
                           zFract="0.99253244"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64099"
                           xFract="0.50272391"
                           y3="0.09442"
                           yFract="0.01303689"
                           z3="3.65942"
                           zFract="0.50526861"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53269"
                           xFract="0.48777056"
                           y3="1.87143"
                           yFract="0.25839473"
                           z3="5.52763"
                           zFract="0.76321873"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43803"
                           xFract="0.75084736"
                           y3="0.16609"
                           yFract="0.02293261"
                           z3="5.51409"
                           zFract="0.76134922"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4158"
                           xFract="0.74777798"
                           y3="1.75073"
                           yFract="0.24172926"
                           z3="3.62283"
                           zFract="0.5002165"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59164"
                           xFract="0.49590999"
                           y3="3.71282"
                           yFract="0.51264173"
                           z3="0.02684"
                           zFract="0.00370589"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60727"
                           xFract="0.49806808"
                           y3="5.34964"
                           yFract="0.73864305"
                           z3="1.99025"
                           zFract="0.27480061"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58266"
                           xFract="0.77081691"
                           y3="3.69198"
                           yFract="0.50976428"
                           z3="1.9367"
                           zFract="0.26740678"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47622"
                           xFract="0.75612038"
                           y3="5.40241"
                           yFract="0.74592918"
                           z3="0.06885"
                           zFract="0.00950635"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58548"
                           xFract="0.49505946"
                           y3="3.50656"
                           yFract="0.4841627"
                           z3="3.59691"
                           zFract="0.49663764"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6567"
                           xFract="0.50489305"
                           y3="5.25299"
                           yFract="0.72529825"
                           z3="5.43486"
                           zFract="0.75040966"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38621"
                           xFract="0.74369239"
                           y3="3.59482"
                           yFract="0.49634906"
                           z3="5.36665"
                           zFract="0.74099168"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4960"
                           xFract="0.75885147"
                           y3="5.56748"
                           yFract="0.76872096"
                           z3="3.68155"
                           zFract="0.50832417"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s1;s3s5;s4;;s8;s1s7s9;s6;s13;s4s8s9s12;s7s11;s7s12;s3s8s11;s10;s6;s3s8s18;s4s8s15s20s21;s6s20s21s22;s2s6s13s18s21s22s23;s11s18;s11s16s19s25;s2s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s12s15s17s29;s6s13s14s20s22s24s29s30;s10s13s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.922">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01566"
                           xFract="0.00216223"
                           y3="7.2082"
                           yFract="0.99526077"
                           z3="7.14087"
                           zFract="0.98596429"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.18768"
                           xFract="0.9924275"
                           y3="1.71483"
                           yFract="0.23677243"
                           z3="1.68339"
                           zFract="0.2324314"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85999"
                           xFract="0.25681517"
                           y3="0.13673"
                           yFract="0.01887878"
                           z3="1.92266"
                           zFract="0.26546823"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84855"
                           xFract="0.25523561"
                           y3="1.75209"
                           yFract="0.24191704"
                           z3="7.20712"
                           zFract="0.99511165"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00498"
                           xFract="0.00068761"
                           y3="0.05473"
                           yFract="0.00755676"
                           z3="3.65974"
                           zFract="0.50531279"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00512"
                           xFract="0.00070694"
                           y3="1.76252"
                           yFract="0.24335715"
                           z3="5.50473"
                           zFract="0.76005685"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81487"
                           xFract="0.25058529"
                           y3="7.24252"
                           yFract="0.99999945"
                           z3="5.36537"
                           zFract="0.74081494"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76447"
                           xFract="0.24362639"
                           y3="1.8505"
                           yFract="0.25550485"
                           z3="3.51356"
                           zFract="0.48512922"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2405"
                           xFract="0.99972054"
                           y3="3.60624"
                           yFract="0.49792586"
                           z3="7.13069"
                           zFract="0.9845587"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20941"
                           xFract="0.99542784"
                           y3="5.53278"
                           yFract="0.76392981"
                           z3="1.7634"
                           zFract="0.24347865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.76691"
                           xFract="0.24396329"
                           y3="3.60809"
                           yFract="0.4981813"
                           z3="1.66937"
                           zFract="0.23049561"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8406"
                           xFract="0.25413792"
                           y3="5.50635"
                           yFract="0.76028053"
                           z3="7.2175"
                           zFract="0.99654485"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19481"
                           xFract="0.99341197"
                           y3="3.53919"
                           yFract="0.48866804"
                           z3="3.72015"
                           zFract="0.5136538"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18756"
                           xFract="0.99241093"
                           y3="5.43512"
                           yFract="0.75044556"
                           z3="5.46846"
                           zFract="0.75504893"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.73246"
                           xFract="0.23920666"
                           y3="3.51429"
                           yFract="0.48523001"
                           z3="5.52868"
                           zFract="0.76336371"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.70474"
                           xFract="0.23537927"
                           y3="5.46304"
                           yFract="0.75430057"
                           z3="3.47612"
                           zFract="0.47995975"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.7448"
                           xFract="0.51705731"
                           y3="7.20325"
                           yFract="0.9945773"
                           z3="7.21217"
                           zFract="0.99580892"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74241"
                           xFract="0.51672732"
                           y3="1.80399"
                           yFract="0.24908305"
                           z3="1.75179"
                           zFract="0.24187562"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42004"
                           xFract="0.74836342"
                           y3="7.22156"
                           yFract="0.99710543"
                           z3="1.79208"
                           zFract="0.2474386"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43721"
                           xFract="0.75073414"
                           y3="1.75427"
                           yFract="0.24221804"
                           z3="7.18217"
                           zFract="0.99166672"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63719"
                           xFract="0.50219923"
                           y3="0.09614"
                           yFract="0.01327438"
                           z3="3.66072"
                           zFract="0.5054481"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5191"
                           xFract="0.48589414"
                           y3="1.87802"
                           yFract="0.25930463"
                           z3="5.53673"
                           zFract="0.7644752"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44838"
                           xFract="0.75227642"
                           y3="0.16845"
                           yFract="0.02325847"
                           z3="5.51433"
                           zFract="0.76138236"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41734"
                           xFract="0.74799062"
                           y3="1.75069"
                           yFract="0.24172374"
                           z3="3.62371"
                           zFract="0.500338"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58771"
                           xFract="0.49536736"
                           y3="3.72559"
                           yFract="0.51440492"
                           z3="0.03412"
                           zFract="0.00471106"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6097"
                           xFract="0.4984036"
                           y3="5.35192"
                           yFract="0.73895786"
                           z3="1.99095"
                           zFract="0.27489726"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58682"
                           xFract="0.7713913"
                           y3="3.69053"
                           yFract="0.50956407"
                           z3="1.94226"
                           zFract="0.26817447"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.48683"
                           xFract="0.75758534"
                           y3="5.39645"
                           yFract="0.74510626"
                           z3="0.07351"
                           zFract="0.01014978"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58078"
                           xFract="0.49441051"
                           y3="3.49715"
                           yFract="0.48286343"
                           z3="3.59935"
                           zFract="0.49697454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64459"
                           xFract="0.50322098"
                           y3="5.25291"
                           yFract="0.72528721"
                           z3="5.43583"
                           zFract="0.7505436"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39187"
                           xFract="0.74447389"
                           y3="3.58909"
                           yFract="0.4955579"
                           z3="5.36734"
                           zFract="0.74108695"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48982"
                           xFract="0.75799818"
                           y3="5.57316"
                           yFract="0.76950522"
                           z3="3.67656"
                           zFract="0.50763518"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;s1;s3s5s6;;;s8;s1s7;;s9s13;s4s6s8s12;s7s11;s7s12;s3s8s11;s10;s9;s3s8s18;s4s8s15s20s21;s20s21s22;s2s13s18s21s23;s11s18;s11s16s19s25;s2s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s12s15s17s29;s9s13s14s20s22s24s29s30;s10s13s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.923">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02113"
                           xFract="0.00291749"
                           y3="7.20446"
                           yFract="0.99474437"
                           z3="7.14312"
                           zFract="0.98627495"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.19537"
                           xFract="0.99348929"
                           y3="1.71104"
                           yFract="0.23624913"
                           z3="1.68237"
                           zFract="0.23229057"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85235"
                           xFract="0.25576028"
                           y3="0.14788"
                           yFract="0.0204183"
                           z3="1.93001"
                           zFract="0.26648307"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84771"
                           xFract="0.25511962"
                           y3="1.75616"
                           yFract="0.242479"
                           z3="7.20038"
                           zFract="0.99418103"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00564"
                           xFract="0.00077873"
                           y3="0.0638"
                           yFract="0.00880908"
                           z3="3.65509"
                           zFract="0.50467075"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01078"
                           xFract="0.00148843"
                           y3="1.75158"
                           yFract="0.24184663"
                           z3="5.50194"
                           zFract="0.75967163"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82245"
                           xFract="0.25163189"
                           y3="0.00152"
                           yFract="0.00020987"
                           z3="5.36824"
                           zFract="0.74121121"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77288"
                           xFract="0.24478759"
                           y3="1.85199"
                           yFract="0.25571058"
                           z3="3.51544"
                           zFract="0.4853888"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23779"
                           xFract="0.99934636"
                           y3="3.60439"
                           yFract="0.49767043"
                           z3="7.12685"
                           zFract="0.9840285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19991"
                           xFract="0.99411614"
                           y3="5.52679"
                           yFract="0.76310275"
                           z3="1.75276"
                           zFract="0.24200955"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77675"
                           xFract="0.24532193"
                           y3="3.60592"
                           yFract="0.49788168"
                           z3="1.65712"
                           zFract="0.22880421"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84752"
                           xFract="0.25509339"
                           y3="5.51002"
                           yFract="0.76078726"
                           z3="7.22104"
                           zFract="0.99703363"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18592"
                           xFract="0.99218449"
                           y3="3.52709"
                           yFract="0.48699735"
                           z3="3.72564"
                           zFract="0.51441183"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17767"
                           xFract="0.99104539"
                           y3="5.43502"
                           yFract="0.75043176"
                           z3="5.47078"
                           zFract="0.75536926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.74113"
                           xFract="0.24040376"
                           y3="3.51781"
                           yFract="0.48571603"
                           z3="5.53934"
                           zFract="0.76483557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68962"
                           xFract="0.2332916"
                           y3="5.46308"
                           yFract="0.7543061"
                           z3="3.46926"
                           zFract="0.47901257"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.74595"
                           xFract="0.5172161"
                           y3="7.20151"
                           yFract="0.99433706"
                           z3="7.20532"
                           zFract="0.99486312"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74529"
                           xFract="0.51712497"
                           y3="1.80577"
                           yFract="0.24932883"
                           z3="1.7469"
                           zFract="0.24120044"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42359"
                           xFract="0.74885358"
                           y3="7.21304"
                           yFract="0.99592904"
                           z3="1.79608"
                           zFract="0.24799089"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4340"
                           xFract="0.75029092"
                           y3="1.76191"
                           yFract="0.24327293"
                           z3="7.17677"
                           zFract="0.99092112"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63315"
                           xFract="0.50164142"
                           y3="0.09726"
                           yFract="0.01342902"
                           z3="3.66227"
                           zFract="0.50566211"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.50604"
                           xFract="0.48409091"
                           y3="1.88437"
                           yFract="0.2601814"
                           z3="5.54516"
                           zFract="0.76563916"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45842"
                           xFract="0.75366267"
                           y3="0.16898"
                           yFract="0.02333165"
                           z3="5.51324"
                           zFract="0.76123186"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41918"
                           xFract="0.74824467"
                           y3="1.75112"
                           yFract="0.24178311"
                           z3="3.62454"
                           zFract="0.5004526"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58438"
                           xFract="0.49490758"
                           y3="3.73794"
                           yFract="0.51611013"
                           z3="0.04199"
                           zFract="0.0057977"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61247"
                           xFract="0.49878606"
                           y3="5.35486"
                           yFract="0.73936379"
                           z3="1.99077"
                           zFract="0.27487241"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59023"
                           xFract="0.77186213"
                           y3="3.68855"
                           yFract="0.50929068"
                           z3="1.94722"
                           zFract="0.26885931"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.49697"
                           xFract="0.7589854"
                           y3="5.39025"
                           yFract="0.74425021"
                           z3="0.07767"
                           zFract="0.01072416"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57595"
                           xFract="0.49374362"
                           y3="3.48806"
                           yFract="0.48160835"
                           z3="3.60193"
                           zFract="0.49733076"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63179"
                           xFract="0.50145364"
                           y3="5.25424"
                           yFract="0.72547084"
                           z3="5.43614"
                           zFract="0.7505864"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39781"
                           xFract="0.74529404"
                           y3="3.58312"
                           yFract="0.4947336"
                           z3="5.36849"
                           zFract="0.74124573"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48307"
                           xFract="0.75706618"
                           y3="5.57834"
                           yFract="0.77022044"
                           z3="3.67154"
                           zFract="0.50694206"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s1;;s9s13;s4s6s8s12;s11;s12;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s20s21s22;s2s13s18s21s23;s11s18;s11s16s19s25;s2s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s12s15s17s29;s9s13s14s20s22s24s29s30;s10s13s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.924">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02696"
                           xFract="0.00372246"
                           y3="7.2007"
                           yFract="0.99422522"
                           z3="7.14636"
                           zFract="0.98672231"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20334"
                           xFract="0.99458973"
                           y3="1.70794"
                           yFract="0.2358211"
                           z3="1.68182"
                           zFract="0.23221463"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84468"
                           xFract="0.25470126"
                           y3="0.15801"
                           yFract="0.02181698"
                           z3="1.93603"
                           zFract="0.26731427"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84654"
                           xFract="0.25495808"
                           y3="1.75992"
                           yFract="0.24299816"
                           z3="7.19466"
                           zFract="0.99339125"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00622"
                           xFract="0.00085882"
                           y3="0.07289"
                           yFract="0.01006417"
                           z3="3.65016"
                           zFract="0.50399005"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01684"
                           xFract="0.00232516"
                           y3="1.74093"
                           yFract="0.24037615"
                           z3="5.49833"
                           zFract="0.75917318"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83051"
                           xFract="0.25274476"
                           y3="0.00263"
                           yFract="0.00036313"
                           z3="5.37121"
                           zFract="0.74162129"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78145"
                           xFract="0.24597088"
                           y3="1.85397"
                           yFract="0.25598396"
                           z3="3.51828"
                           zFract="0.48578092"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2345"
                           xFract="0.9988921"
                           y3="3.60256"
                           yFract="0.49741775"
                           z3="7.12414"
                           zFract="0.98365432"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19115"
                           xFract="0.99290662"
                           y3="5.52035"
                           yFract="0.76221356"
                           z3="1.74226"
                           zFract="0.24055978"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78634"
                           xFract="0.24664606"
                           y3="3.60366"
                           yFract="0.49756963"
                           z3="1.64552"
                           zFract="0.22720256"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85444"
                           xFract="0.25604886"
                           y3="5.51381"
                           yFract="0.76131056"
                           z3="7.22497"
                           zFract="0.99757626"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.1777"
                           xFract="0.99104953"
                           y3="3.5153"
                           yFract="0.48536947"
                           z3="3.73078"
                           zFract="0.51512152"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16811"
                           xFract="0.98972541"
                           y3="5.43488"
                           yFract="0.75041243"
                           z3="5.47252"
                           zFract="0.75560951"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.75039"
                           xFract="0.24168232"
                           y3="3.52266"
                           yFract="0.48638569"
                           z3="5.54897"
                           zFract="0.76616522"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.67452"
                           xFract="0.23120669"
                           y3="5.46244"
                           yFract="0.75421773"
                           z3="3.4635"
                           zFract="0.47821726"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.74598"
                           xFract="0.51722024"
                           y3="7.19933"
                           yFract="0.99403606"
                           z3="7.19864"
                           zFract="0.99394079"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74775"
                           xFract="0.51746463"
                           y3="1.8080"
                           yFract="0.24963673"
                           z3="1.74185"
                           zFract="0.24050317"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42707"
                           xFract="0.74933407"
                           y3="7.20445"
                           yFract="0.99474299"
                           z3="1.80022"
                           zFract="0.24856252"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43062"
                           xFract="0.74982423"
                           y3="1.77117"
                           yFract="0.24455149"
                           z3="7.17233"
                           zFract="0.99030807"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62894"
                           xFract="0.50106013"
                           y3="0.09778"
                           yFract="0.01350082"
                           z3="3.66409"
                           zFract="0.50591341"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.49381"
                           xFract="0.48240227"
                           y3="1.89039"
                           yFract="0.2610126"
                           z3="5.5528"
                           zFract="0.76669404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46801"
                           xFract="0.7549868"
                           y3="0.16763"
                           yFract="0.02314525"
                           z3="5.51082"
                           zFract="0.76089772"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42124"
                           xFract="0.7485291"
                           y3="1.75199"
                           yFract="0.24190324"
                           z3="3.62528"
                           zFract="0.50055478"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58181"
                           xFract="0.49455273"
                           y3="3.74975"
                           yFract="0.51774078"
                           z3="0.05035"
                           zFract="0.006952"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61554"
                           xFract="0.49920994"
                           y3="5.35848"
                           yFract="0.73986362"
                           z3="1.98976"
                           zFract="0.27473295"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59281"
                           xFract="0.77221836"
                           y3="3.68601"
                           yFract="0.50893998"
                           z3="1.95153"
                           zFract="0.26945441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50643"
                           xFract="0.76029158"
                           y3="5.38386"
                           yFract="0.74336792"
                           z3="0.08123"
                           zFract="0.0112157"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57106"
                           xFract="0.49306844"
                           y3="3.47941"
                           yFract="0.48041401"
                           z3="3.60462"
                           zFract="0.49770218"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61846"
                           xFract="0.49961312"
                           y3="5.25695"
                           yFract="0.72584502"
                           z3="5.43572"
                           zFract="0.75052841"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40387"
                           xFract="0.74613077"
                           y3="3.57701"
                           yFract="0.49388998"
                           z3="5.37011"
                           zFract="0.74146941"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47583"
                           xFract="0.75606653"
                           y3="5.58297"
                           yFract="0.77085972"
                           z3="3.6666"
                           zFract="0.50625997"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s1;;s9s13;s4s6s8s12;s11;s12;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s20s21s22;s2s13s18s21s23;s11s18;s11s16s19s25;s2s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s12s15s17s29;s9s13s14s20s22s24s29s30;s10s13s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.925">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03311"
                           xFract="0.00457161"
                           y3="7.1970"
                           yFract="0.99371435"
                           z3="7.15056"
                           zFract="0.98730222"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21144"
                           xFract="0.99570813"
                           y3="1.70564"
                           yFract="0.23550353"
                           z3="1.6817"
                           zFract="0.23219806"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8371"
                           xFract="0.25365467"
                           y3="0.16695"
                           yFract="0.02305136"
                           z3="1.94061"
                           zFract="0.26794664"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84498"
                           xFract="0.25474268"
                           y3="1.76329"
                           yFract="0.24346347"
                           z3="7.19013"
                           zFract="0.99276578"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00674"
                           xFract="0.00093061"
                           y3="0.08189"
                           yFract="0.01130683"
                           z3="3.64497"
                           zFract="0.50327344"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.02332"
                           xFract="0.00321987"
                           y3="1.7307"
                           yFract="0.23896365"
                           z3="5.49394"
                           zFract="0.75856704"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83895"
                           xFract="0.2539101"
                           y3="0.00325"
                           yFract="0.00044874"
                           z3="5.37426"
                           zFract="0.74204242"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79009"
                           xFract="0.24716383"
                           y3="1.85651"
                           yFract="0.25633467"
                           z3="3.52211"
                           zFract="0.48630975"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23069"
                           xFract="0.99836604"
                           y3="3.6007"
                           yFract="0.49716093"
                           z3="7.12256"
                           zFract="0.98343616"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18332"
                           xFract="0.9918255"
                           y3="5.51346"
                           yFract="0.76126223"
                           z3="1.73205"
                           zFract="0.23915005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79556"
                           xFract="0.2479191"
                           y3="3.60134"
                           yFract="0.4972493"
                           z3="1.6347"
                           zFract="0.22570861"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86127"
                           xFract="0.2569919"
                           y3="5.51775"
                           yFract="0.76185457"
                           z3="7.22931"
                           zFract="0.9981755"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17029"
                           xFract="0.99002641"
                           y3="3.50394"
                           yFract="0.48380095"
                           z3="3.73555"
                           zFract="0.51578013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15896"
                           xFract="0.98846203"
                           y3="5.43471"
                           yFract="0.75038895"
                           z3="5.47363"
                           zFract="0.75576277"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76004"
                           xFract="0.24301473"
                           y3="3.5289"
                           yFract="0.48724726"
                           z3="5.55743"
                           zFract="0.76733332"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.65953"
                           xFract="0.22913697"
                           y3="5.46111"
                           yFract="0.75403409"
                           z3="3.45885"
                           zFract="0.47757522"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.74497"
                           xFract="0.51708079"
                           y3="7.19675"
                           yFract="0.99367983"
                           z3="7.19218"
                           zFract="0.99304883"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74982"
                           xFract="0.51775044"
                           y3="1.81062"
                           yFract="0.24999848"
                           z3="1.73669"
                           zFract="0.23979071"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43042"
                           xFract="0.74979662"
                           y3="7.19596"
                           yFract="0.99357075"
                           z3="1.80441"
                           zFract="0.24914105"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4271"
                           xFract="0.74933821"
                           y3="1.78192"
                           yFract="0.24603577"
                           z3="7.16889"
                           zFract="0.9898331"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6246"
                           xFract="0.50046089"
                           y3="0.09771"
                           yFract="0.01349115"
                           z3="3.66614"
                           zFract="0.50619646"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.48264"
                           xFract="0.48085999"
                           y3="1.89602"
                           yFract="0.26178995"
                           z3="5.55953"
                           zFract="0.76762328"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47703"
                           xFract="0.75623222"
                           y3="0.16441"
                           yFract="0.02270065"
                           z3="5.50712"
                           zFract="0.76038685"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42344"
                           xFract="0.74883287"
                           y3="1.75324"
                           yFract="0.24207583"
                           z3="3.62591"
                           zFract="0.50064177"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58015"
                           xFract="0.49432353"
                           y3="3.76094"
                           yFract="0.51928582"
                           z3="0.05911"
                           zFract="0.00816152"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61883"
                           xFract="0.49966421"
                           y3="5.36275"
                           yFract="0.74045319"
                           z3="1.98799"
                           zFract="0.27448856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5945"
                           xFract="0.7724517"
                           y3="3.68287"
                           yFract="0.50850643"
                           z3="1.95515"
                           zFract="0.26995423"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51501"
                           xFract="0.76147625"
                           y3="5.37732"
                           yFract="0.74246492"
                           z3="0.08405"
                           zFract="0.01160507"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56619"
                           xFract="0.49239602"
                           y3="3.47137"
                           yFract="0.4793039"
                           z3="3.60739"
                           zFract="0.49808465"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60476"
                           xFract="0.49772151"
                           y3="5.26101"
                           yFract="0.7264056"
                           z3="5.4345"
                           zFract="0.75035996"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40987"
                           xFract="0.74695921"
                           y3="3.57085"
                           yFract="0.49303944"
                           z3="5.37218"
                           zFract="0.74175522"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46816"
                           xFract="0.75500751"
                           y3="5.58696"
                           yFract="0.77141063"
                           z3="3.66183"
                           zFract="0.50560136"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s1;;s9s13;s4s6s8s12;s11;s12;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s20s21s22;s2s13s18s21s23;s11s18;s11s16s19s25;s2s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s12s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.926">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03954"
                           xFract="0.00545942"
                           y3="7.1934"
                           yFract="0.99321728"
                           z3="7.15571"
                           zFract="0.98801329"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21957"
                           xFract="0.99683066"
                           y3="1.70422"
                           yFract="0.23530747"
                           z3="1.68199"
                           zFract="0.2322381"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82971"
                           xFract="0.2526343"
                           y3="0.17459"
                           yFract="0.02410624"
                           z3="1.94367"
                           zFract="0.26836915"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84298"
                           xFract="0.25446654"
                           y3="1.76621"
                           yFract="0.24386664"
                           z3="7.18691"
                           zFract="0.99232119"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00718"
                           xFract="0.00099137"
                           y3="0.09066"
                           yFract="0.01251774"
                           z3="3.63957"
                           zFract="0.50252785"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03024"
                           xFract="0.00417534"
                           y3="1.72103"
                           yFract="0.23762848"
                           z3="5.48885"
                           zFract="0.75786425"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84768"
                           xFract="0.25511548"
                           y3="0.00331"
                           yFract="0.00045702"
                           z3="5.37735"
                           zFract="0.74246906"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7987"
                           xFract="0.24835265"
                           y3="1.85961"
                           yFract="0.2567627"
                           z3="3.52696"
                           zFract="0.4869794"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22644"
                           xFract="0.99777923"
                           y3="3.59879"
                           yFract="0.49689721"
                           z3="7.12213"
                           zFract="0.98337679"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17662"
                           xFract="0.99090041"
                           y3="5.50614"
                           yFract="0.76025154"
                           z3="1.72229"
                           zFract="0.23780246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80429"
                           xFract="0.24912448"
                           y3="3.59895"
                           yFract="0.49691931"
                           z3="1.62483"
                           zFract="0.22434582"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86792"
                           xFract="0.25791009"
                           y3="5.52185"
                           yFract="0.76242067"
                           z3="7.23404"
                           zFract="0.99882859"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16385"
                           xFract="0.98913721"
                           y3="3.49309"
                           yFract="0.48230285"
                           z3="3.73992"
                           zFract="0.51638351"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15033"
                           xFract="0.98727046"
                           y3="5.43451"
                           yFract="0.75036134"
                           z3="5.47403"
                           zFract="0.755818"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76991"
                           xFract="0.24437751"
                           y3="3.53658"
                           yFract="0.48830767"
                           z3="5.56464"
                           zFract="0.76832883"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64473"
                           xFract="0.22709348"
                           y3="5.45908"
                           yFract="0.7537538"
                           z3="3.45529"
                           zFract="0.47708368"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.74301"
                           xFract="0.51681016"
                           y3="7.19379"
                           yFract="0.99327113"
                           z3="7.1860"
                           zFract="0.99219554"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75147"
                           xFract="0.51797826"
                           y3="1.81355"
                           yFract="0.25040304"
                           z3="1.73143"
                           zFract="0.23906445"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43357"
                           xFract="0.75023155"
                           y3="7.18774"
                           yFract="0.99243579"
                           z3="1.80855"
                           zFract="0.24971267"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42351"
                           xFract="0.74884253"
                           y3="1.79402"
                           yFract="0.24770646"
                           z3="7.16645"
                           zFract="0.9894962"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62018"
                           xFract="0.4998506"
                           y3="0.09705"
                           yFract="0.01340002"
                           z3="3.66841"
                           zFract="0.50650989"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.47279"
                           xFract="0.47949996"
                           y3="1.90119"
                           yFract="0.26250379"
                           z3="5.56528"
                           zFract="0.7684172"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48537"
                           xFract="0.75738375"
                           y3="0.15934"
                           yFract="0.02200062"
                           z3="5.50224"
                           zFract="0.75971305"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4257"
                           xFract="0.74914491"
                           y3="1.75482"
                           yFract="0.24229398"
                           z3="3.62642"
                           zFract="0.50071218"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57955"
                           xFract="0.49424068"
                           y3="3.77144"
                           yFract="0.52073559"
                           z3="0.06813"
                           zFract="0.00940694"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62227"
                           xFract="0.50013918"
                           y3="5.36767"
                           yFract="0.74113251"
                           z3="1.98554"
                           zFract="0.27415028"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59523"
                           xFract="0.7725525"
                           y3="3.67911"
                           yFract="0.50798727"
                           z3="1.95805"
                           zFract="0.27035464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52251"
                           xFract="0.7625118"
                           y3="5.37071"
                           yFract="0.74155225"
                           z3="0.08604"
                           zFract="0.01187984"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56143"
                           xFract="0.49173879"
                           y3="3.46405"
                           yFract="0.4782932"
                           z3="3.61023"
                           zFract="0.49847677"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59084"
                           xFract="0.49579953"
                           y3="5.26636"
                           yFract="0.72714429"
                           z3="5.43244"
                           zFract="0.75007553"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41566"
                           xFract="0.74775865"
                           y3="3.56475"
                           yFract="0.4921972"
                           z3="5.37472"
                           zFract="0.74210593"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46014"
                           xFract="0.75390016"
                           y3="5.59025"
                           yFract="0.77186489"
                           z3="3.65733"
                           zFract="0.50498003"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s1;;s9s13;s4s6s8s12;s11;s12;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s20s21s22;s2s13s18s21s23;s11s18;s11s16s19s25;s2s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s12s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.927">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04617"
                           xFract="0.00637485"
                           y3="7.18998"
                           yFract="0.99274507"
                           z3="7.16176"
                           zFract="0.98884864"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2276"
                           xFract="0.99793939"
                           y3="1.70375"
                           yFract="0.23524258"
                           z3="1.68265"
                           zFract="0.23232923"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82262"
                           xFract="0.25165536"
                           y3="0.18081"
                           yFract="0.02496505"
                           z3="1.94516"
                           zFract="0.26857488"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84049"
                           xFract="0.25412273"
                           y3="1.76861"
                           yFract="0.24419802"
                           z3="7.18512"
                           zFract="0.99207403"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00756"
                           xFract="0.00104383"
                           y3="0.09911"
                           yFract="0.01368446"
                           z3="3.63399"
                           zFract="0.5017574"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0376"
                           xFract="0.00519156"
                           y3="1.7120"
                           yFract="0.23638168"
                           z3="5.48315"
                           zFract="0.75707723"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85659"
                           xFract="0.25634572"
                           y3="0.00277"
                           yFract="0.00038246"
                           z3="5.38045"
                           zFract="0.74289709"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8072"
                           xFract="0.24952627"
                           y3="1.86327"
                           yFract="0.25726805"
                           z3="3.53281"
                           zFract="0.48778713"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22184"
                           xFract="0.99714409"
                           y3="3.59677"
                           yFract="0.49661831"
                           z3="7.12282"
                           zFract="0.98347206"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1712"
                           xFract="0.99015205"
                           y3="5.49837"
                           yFract="0.75917871"
                           z3="1.71312"
                           zFract="0.23653632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81239"
                           xFract="0.25024287"
                           y3="3.59652"
                           yFract="0.49658379"
                           z3="1.61605"
                           zFract="0.22313354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87427"
                           xFract="0.25878685"
                           y3="5.5261"
                           yFract="0.76300748"
                           z3="7.23919"
                           zFract="0.99953966"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15851"
                           xFract="0.9883999"
                           y3="3.48285"
                           yFract="0.48088898"
                           z3="3.74387"
                           zFract="0.5169289"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.1423"
                           xFract="0.98616173"
                           y3="5.43429"
                           yFract="0.75033096"
                           z3="5.4737"
                           zFract="0.75577244"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77979"
                           xFract="0.24574168"
                           y3="3.54572"
                           yFract="0.48956966"
                           z3="5.57054"
                           zFract="0.76914346"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63018"
                           xFract="0.22508451"
                           y3="5.45631"
                           yFract="0.75337134"
                           z3="3.45283"
                           zFract="0.47674402"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.74021"
                           xFract="0.51642356"
                           y3="7.19051"
                           yFract="0.99281825"
                           z3="7.18014"
                           zFract="0.99138643"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75273"
                           xFract="0.51815224"
                           y3="1.81675"
                           yFract="0.25084487"
                           z3="1.72611"
                           zFract="0.2383299"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43647"
                           xFract="0.75063196"
                           y3="7.17993"
                           yFract="0.99135743"
                           z3="1.81254"
                           zFract="0.25026358"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41987"
                           xFract="0.74833994"
                           y3="1.80729"
                           yFract="0.2495387"
                           z3="7.16498"
                           zFract="0.98929324"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61575"
                           xFract="0.49923894"
                           y3="0.09585"
                           yFract="0.01323434"
                           z3="3.67086"
                           zFract="0.50684817"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.46446"
                           xFract="0.47834981"
                           y3="1.90584"
                           yFract="0.26314583"
                           z3="5.56997"
                           zFract="0.76906476"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49293"
                           xFract="0.75842759"
                           y3="0.1525"
                           yFract="0.0210562"
                           z3="5.49629"
                           zFract="0.75889151"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42791"
                           xFract="0.74945005"
                           y3="1.75665"
                           yFract="0.24254666"
                           z3="3.62679"
                           zFract="0.50076327"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58015"
                           xFract="0.49432353"
                           y3="3.78119"
                           yFract="0.5220818"
                           z3="0.07729"
                           zFract="0.01067169"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62578"
                           xFract="0.50062382"
                           y3="5.37322"
                           yFract="0.74189882"
                           z3="1.98247"
                           zFract="0.2737264"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59496"
                           xFract="0.77251522"
                           y3="3.67471"
                           yFract="0.50737975"
                           z3="1.96023"
                           zFract="0.27065564"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52875"
                           xFract="0.76337338"
                           y3="5.36408"
                           yFract="0.74063683"
                           z3="0.08708"
                           zFract="0.01202343"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55686"
                           xFract="0.4911078"
                           y3="3.45761"
                           yFract="0.47740401"
                           z3="3.61309"
                           zFract="0.49887166"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57686"
                           xFract="0.49386926"
                           y3="5.27294"
                           yFract="0.72805282"
                           z3="5.4295"
                           zFract="0.74966959"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42108"
                           xFract="0.74850701"
                           y3="3.55879"
                           yFract="0.49137428"
                           z3="5.3777"
                           zFract="0.74251739"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45183"
                           xFract="0.75275277"
                           y3="5.59277"
                           yFract="0.77221284"
                           z3="3.65319"
                           zFract="0.50440841"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a17" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s1;;s9s13;s4s6s8s12;s11;s12;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s20s21s22;s2s13s18s21s23;s11s18;s11s16s19s25;s2s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s12s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.928">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05295"
                           xFract="0.00731099"
                           y3="7.18679"
                           yFract="0.99230462"
                           z3="7.16864"
                           zFract="0.98979858"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23539"
                           xFract="0.99901498"
                           y3="1.70432"
                           yFract="0.23532128"
                           z3="1.68368"
                           zFract="0.23247144"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81595"
                           xFract="0.25073441"
                           y3="0.18554"
                           yFract="0.02561814"
                           z3="1.94507"
                           zFract="0.26856245"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83749"
                           xFract="0.25370851"
                           y3="1.77046"
                           yFract="0.24445345"
                           z3="7.18479"
                           zFract="0.99202847"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00788"
                           xFract="0.00108802"
                           y3="0.10712"
                           yFract="0.01479042"
                           z3="3.62826"
                           zFract="0.50096624"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.04536"
                           xFract="0.00626301"
                           y3="1.7037"
                           yFract="0.23523567"
                           z3="5.47695"
                           zFract="0.75622117"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86557"
                           xFract="0.25758562"
                           y3="0.0016"
                           yFract="0.00022092"
                           z3="5.38353"
                           zFract="0.74332236"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8155"
                           xFract="0.25067228"
                           y3="1.86744"
                           yFract="0.25784381"
                           z3="3.53964"
                           zFract="0.48873017"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21699"
                           xFract="0.99647443"
                           y3="3.59461"
                           yFract="0.49632007"
                           z3="7.1246"
                           zFract="0.98371783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16721"
                           xFract="0.98960114"
                           y3="5.49017"
                           yFract="0.7580465"
                           z3="1.7047"
                           zFract="0.23537375"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81977"
                           xFract="0.25126185"
                           y3="3.59405"
                           yFract="0.49624275"
                           z3="1.60849"
                           zFract="0.2220897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88025"
                           xFract="0.25961253"
                           y3="5.5305"
                           yFract="0.763615"
                           z3="0.00223"
                           zFract="0.0003079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15437"
                           xFract="0.98782828"
                           y3="3.47329"
                           yFract="0.479569"
                           z3="3.74737"
                           zFract="0.51741216"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13496"
                           xFract="0.98514827"
                           y3="5.43405"
                           yFract="0.75029782"
                           z3="5.47259"
                           zFract="0.75561917"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78951"
                           xFract="0.24708375"
                           y3="3.55634"
                           yFract="0.491036"
                           z3="5.57513"
                           zFract="0.76977722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61595"
                           xFract="0.22311973"
                           y3="5.45282"
                           yFract="0.75288946"
                           z3="3.45144"
                           zFract="0.4765521"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.73668"
                           xFract="0.51593616"
                           y3="7.18696"
                           yFract="0.99232809"
                           z3="7.17464"
                           zFract="0.99062702"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7536"
                           xFract="0.51827236"
                           y3="1.82012"
                           yFract="0.25131018"
                           z3="1.72077"
                           zFract="0.23759259"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43905"
                           xFract="0.75098819"
                           y3="7.1727"
                           yFract="0.99035916"
                           z3="1.8163"
                           zFract="0.25078274"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41623"
                           xFract="0.74783736"
                           y3="1.82153"
                           yFract="0.25150486"
                           z3="7.16445"
                           zFract="0.98922006"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61134"
                           xFract="0.49863004"
                           y3="0.09411"
                           yFract="0.01299409"
                           z3="3.67345"
                           zFract="0.50720578"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.45783"
                           xFract="0.47743439"
                           y3="1.9099"
                           yFract="0.26370641"
                           z3="5.57358"
                           zFract="0.76956321"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49965"
                           xFract="0.75935544"
                           y3="0.14399"
                           yFract="0.01988119"
                           z3="5.4894"
                           zFract="0.75794019"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42999"
                           xFract="0.74973725"
                           y3="1.75869"
                           yFract="0.24282833"
                           z3="3.62699"
                           zFract="0.50079088"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58206"
                           xFract="0.49458725"
                           y3="3.79014"
                           yFract="0.52331756"
                           z3="0.08645"
                           zFract="0.01193645"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62928"
                           xFract="0.50110707"
                           y3="5.37939"
                           yFract="0.74275073"
                           z3="1.97886"
                           zFract="0.27322795"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59364"
                           xFract="0.77233296"
                           y3="3.66966"
                           yFract="0.50668248"
                           z3="1.96166"
                           zFract="0.27085309"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53356"
                           xFract="0.76403751"
                           y3="5.35749"
                           yFract="0.73972692"
                           z3="0.08709"
                           zFract="0.01202481"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55259"
                           xFract="0.49051822"
                           y3="3.45218"
                           yFract="0.47665427"
                           z3="3.61594"
                           zFract="0.49926517"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56296"
                           xFract="0.49195004"
                           y3="5.28069"
                           yFract="0.72912289"
                           z3="5.42564"
                           zFract="0.74913663"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42599"
                           xFract="0.74918495"
                           y3="3.55306"
                           yFract="0.49058312"
                           z3="5.38111"
                           zFract="0.74298822"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44332"
                           xFract="0.75157776"
                           y3="5.59445"
                           yFract="0.7724448"
                           z3="3.64949"
                           zFract="0.50389754"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;s4s5;s4s5s6;s3s5s6s7;;;s8;s11;;s9s13;s4s6s8;s11;;s3s8s11;s10;s9;s3s7s8s18;s4s7s8s15s20s21;s20s21;s2s13s18s21s23;s11s12s18;s11s12s16s19s25;s2s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.929">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05979"
                           xFract="0.00825541"
                           y3="7.18388"
                           yFract="0.99190282"
                           z3="7.17628"
                           zFract="0.99085346"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00033"
                           xFract="0.00004556"
                           y3="1.70598"
                           yFract="0.23555048"
                           z3="1.68505"
                           zFract="0.2326606"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80981"
                           xFract="0.24988664"
                           y3="0.1887"
                           yFract="0.02605445"
                           z3="1.9434"
                           zFract="0.26833187"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83396"
                           xFract="0.25322111"
                           y3="1.77175"
                           yFract="0.24463157"
                           z3="7.18597"
                           zFract="0.9921914"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00817"
                           xFract="0.00112806"
                           y3="0.1146"
                           yFract="0.01582321"
                           z3="3.6224"
                           zFract="0.50015713"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05353"
                           xFract="0.00739107"
                           y3="1.6962"
                           yFract="0.23420012"
                           z3="5.47034"
                           zFract="0.75530851"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87452"
                           xFract="0.25882137"
                           y3="7.24229"
                           yFract="0.99996769"
                           z3="5.38658"
                           zFract="0.74374348"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82351"
                           xFract="0.25177825"
                           y3="1.87207"
                           yFract="0.25848309"
                           z3="3.54741"
                           zFract="0.489803"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21201"
                           xFract="0.99578683"
                           y3="3.59228"
                           yFract="0.49599836"
                           z3="7.12742"
                           zFract="0.9841072"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16476"
                           xFract="0.98926286"
                           y3="5.48153"
                           yFract="0.75685355"
                           z3="1.69714"
                           zFract="0.23432991"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82631"
                           xFract="0.25216485"
                           y3="3.59158"
                           yFract="0.4959017"
                           z3="1.60226"
                           zFract="0.22122951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88577"
                           xFract="0.2603747"
                           y3="5.53504"
                           yFract="0.76424186"
                           z3="0.00823"
                           zFract="0.00113634"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15154"
                           xFract="0.98743753"
                           y3="3.46449"
                           yFract="0.47835396"
                           z3="3.75039"
                           zFract="0.51782914"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12839"
                           xFract="0.98424113"
                           y3="5.43379"
                           yFract="0.75026193"
                           z3="5.47068"
                           zFract="0.75535545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79889"
                           xFract="0.24837888"
                           y3="3.56841"
                           yFract="0.49270254"
                           z3="5.5784"
                           zFract="0.77022872"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.60211"
                           xFract="0.22120879"
                           y3="5.44859"
                           yFract="0.75230541"
                           z3="3.45109"
                           zFract="0.47650377"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.73257"
                           xFract="0.51536868"
                           y3="7.18322"
                           yFract="0.99181169"
                           z3="7.16954"
                           zFract="0.98992285"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75406"
                           xFract="0.51833587"
                           y3="1.82359"
                           yFract="0.25178929"
                           z3="1.71545"
                           zFract="0.23685803"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44131"
                           xFract="0.75130024"
                           y3="7.16617"
                           yFract="0.98945754"
                           z3="1.81973"
                           zFract="0.25125633"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41263"
                           xFract="0.74734029"
                           y3="1.83652"
                           yFract="0.25357458"
                           z3="7.1648"
                           zFract="0.98926838"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6070"
                           xFract="0.4980308"
                           y3="0.09189"
                           yFract="0.01268757"
                           z3="3.67613"
                           zFract="0.50757581"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.45305"
                           xFract="0.4767744"
                           y3="1.91335"
                           yFract="0.26418276"
                           z3="5.57607"
                           zFract="0.76990701"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50547"
                           xFract="0.76015903"
                           y3="0.13392"
                           yFract="0.01849079"
                           z3="5.48172"
                           zFract="0.75687978"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43185"
                           xFract="0.74999406"
                           y3="1.76085"
                           yFract="0.24312657"
                           z3="3.62702"
                           zFract="0.50079503"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58538"
                           xFract="0.49504565"
                           y3="3.79826"
                           yFract="0.52443872"
                           z3="0.09545"
                           zFract="0.01317911"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6327"
                           xFract="0.50157928"
                           y3="5.38616"
                           yFract="0.74368549"
                           z3="1.97478"
                           zFract="0.27266461"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.59125"
                           xFract="0.77200296"
                           y3="3.66397"
                           yFract="0.50589684"
                           z3="1.96236"
                           zFract="0.27094974"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53682"
                           xFract="0.76448763"
                           y3="5.35103"
                           yFract="0.73883497"
                           z3="0.0860"
                           zFract="0.01187431"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5487"
                           xFract="0.48998112"
                           y3="3.44791"
                           yFract="0.4760647"
                           z3="3.61876"
                           zFract="0.49965454"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.54928"
                           xFract="0.4900612"
                           y3="5.28954"
                           yFract="0.73034484"
                           z3="5.42087"
                           zFract="0.74847802"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43028"
                           xFract="0.74977729"
                           y3="3.54763"
                           yFract="0.48983338"
                           z3="5.38491"
                           zFract="0.7435129"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43465"
                           xFract="0.75038067"
                           y3="5.59522"
                           yFract="0.77255112"
                           z3="3.64629"
                           zFract="0.5034557"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;s1;s2s3s5s6;;;s2s8;s11;;s9s13;s4s6s8;s7s11;s7;s3s8s11;s10;s9;s3s8s18;s4s8s15s20s21;s20s21;s13s18s21s23;s11s12s18;s11s12s16s19s25;s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.930">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06663"
                           xFract="0.00919983"
                           y3="7.1813"
                           yFract="0.99154659"
                           z3="7.1846"
                           zFract="0.99200224"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00734"
                           xFract="0.00101346"
                           y3="1.7088"
                           yFract="0.23593985"
                           z3="1.68675"
                           zFract="0.23289533"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80428"
                           xFract="0.2491231"
                           y3="0.19026"
                           yFract="0.02626985"
                           z3="1.94021"
                           zFract="0.26789141"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8299"
                           xFract="0.25266054"
                           y3="1.77248"
                           yFract="0.24473236"
                           z3="7.18862"
                           zFract="0.99255729"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00843"
                           xFract="0.00116396"
                           y3="0.12145"
                           yFract="0.01676902"
                           z3="3.61644"
                           zFract="0.49933421"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06205"
                           xFract="0.00856746"
                           y3="1.68954"
                           yFract="0.23328055"
                           z3="5.46346"
                           zFract="0.75435856"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88331"
                           xFract="0.26003504"
                           y3="7.23979"
                           yFract="0.99962251"
                           z3="5.38957"
                           zFract="0.74415632"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83113"
                           xFract="0.25283037"
                           y3="1.87706"
                           yFract="0.25917208"
                           z3="3.55605"
                           zFract="0.49099596"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20702"
                           xFract="0.99509784"
                           y3="3.58976"
                           yFract="0.49565041"
                           z3="7.13122"
                           zFract="0.98463188"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16392"
                           xFract="0.98914688"
                           y3="5.47245"
                           yFract="0.75559984"
                           z3="1.69054"
                           zFract="0.23341863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83193"
                           xFract="0.25294083"
                           y3="3.58911"
                           yFract="0.49556066"
                           z3="1.59748"
                           zFract="0.22056951"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89075"
                           xFract="0.2610623"
                           y3="5.53968"
                           yFract="0.76488252"
                           z3="0.01467"
                           zFract="0.00202554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15008"
                           xFract="0.98723594"
                           y3="3.45653"
                           yFract="0.47725489"
                           z3="3.75289"
                           zFract="0.51817433"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12264"
                           xFract="0.98344721"
                           y3="5.43349"
                           yFract="0.7502205"
                           z3="5.46797"
                           zFract="0.75498127"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80779"
                           xFract="0.24960773"
                           y3="3.58189"
                           yFract="0.49456377"
                           z3="5.58039"
                           zFract="0.77050349"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.58871"
                           xFract="0.21935861"
                           y3="5.44362"
                           yFract="0.75161919"
                           z3="3.45176"
                           zFract="0.47659628"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.72799"
                           xFract="0.5147363"
                           y3="7.17936"
                           yFract="0.99127873"
                           z3="7.16488"
                           zFract="0.98927943"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75411"
                           xFract="0.51834278"
                           y3="1.8271"
                           yFract="0.25227393"
                           z3="1.71022"
                           zFract="0.23613591"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4432"
                           xFract="0.7515612"
                           y3="7.16046"
                           yFract="0.98866914"
                           z3="1.82275"
                           zFract="0.25167331"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40911"
                           xFract="0.74685427"
                           y3="1.85206"
                           yFract="0.25572024"
                           z3="7.16595"
                           zFract="0.98942717"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60276"
                           xFract="0.49744537"
                           y3="0.08921"
                           yFract="0.01231753"
                           z3="3.67883"
                           zFract="0.50794861"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.45022"
                           xFract="0.47638365"
                           y3="1.91615"
                           yFract="0.26456937"
                           z3="5.57747"
                           zFract="0.77010031"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51036"
                           xFract="0.76083421"
                           y3="0.12241"
                           yFract="0.01690157"
                           z3="5.47342"
                           zFract="0.75573377"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4334"
                           xFract="0.75020808"
                           y3="1.76307"
                           yFract="0.24343309"
                           z3="3.62687"
                           zFract="0.50077432"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59017"
                           xFract="0.49570702"
                           y3="3.8055"
                           yFract="0.52543837"
                           z3="0.10414"
                           zFract="0.01437897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63596"
                           xFract="0.5020294"
                           y3="5.39351"
                           yFract="0.74470033"
                           z3="1.97029"
                           zFract="0.27204466"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.58777"
                           xFract="0.77152247"
                           y3="3.65767"
                           yFract="0.50502698"
                           z3="1.96234"
                           zFract="0.27094698"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53841"
                           xFract="0.76470717"
                           y3="5.34477"
                           yFract="0.73797063"
                           z3="0.08375"
                           zFract="0.01156365"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54531"
                           xFract="0.48951305"
                           y3="3.44491"
                           yFract="0.47565048"
                           z3="3.62152"
                           zFract="0.50003562"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53596"
                           xFract="0.48822206"
                           y3="5.29943"
                           yFract="0.73171038"
                           z3="5.41516"
                           zFract="0.74768962"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43384"
                           xFract="0.75026883"
                           y3="3.54258"
                           yFract="0.48913611"
                           z3="5.38905"
                           zFract="0.74408452"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42591"
                           xFract="0.74917391"
                           y3="5.5950"
                           yFract="0.77252074"
                           z3="3.64366"
                           zFract="0.50309257"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;s1;s2s3s5s6;;;s2s8;s11;;s9s13;s4s6s8;s7s11;s7;s3s8s11;s10;s9;s3s8s18;s4s8s15s20s21;s20s21;s13s18s21s23;s11s12s18;s11s12s16s19s25;s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.931">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07336"
                           xFract="0.01012907"
                           y3="7.17909"
                           yFract="0.99124145"
                           z3="7.19352"
                           zFract="0.99323385"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0138"
                           xFract="0.00190541"
                           y3="1.71282"
                           yFract="0.2364949"
                           z3="1.68877"
                           zFract="0.23317424"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79948"
                           xFract="0.24846034"
                           y3="0.19018"
                           yFract="0.0262588"
                           z3="1.93555"
                           zFract="0.26724799"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82534"
                           xFract="0.25203092"
                           y3="1.77266"
                           yFract="0.24475721"
                           z3="7.19268"
                           zFract="0.99311787"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00869"
                           xFract="0.00119986"
                           y3="0.12757"
                           yFract="0.01761403"
                           z3="3.61038"
                           zFract="0.49849749"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07088"
                           xFract="0.00978664"
                           y3="1.68373"
                           yFract="0.23247835"
                           z3="5.45643"
                           zFract="0.75338791"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89182"
                           xFract="0.26121004"
                           y3="7.23663"
                           yFract="0.9991862"
                           z3="5.3925"
                           zFract="0.74456087"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.83829"
                           xFract="0.25381897"
                           y3="1.88229"
                           yFract="0.2598942"
                           z3="3.5655"
                           zFract="0.49230075"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20215"
                           xFract="0.99442542"
                           y3="3.58701"
                           yFract="0.49527071"
                           z3="7.13594"
                           zFract="0.98528358"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16472"
                           xFract="0.98925734"
                           y3="5.46291"
                           yFract="0.75428262"
                           z3="1.68501"
                           zFract="0.23265508"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83656"
                           xFract="0.25358011"
                           y3="3.58667"
                           yFract="0.49522376"
                           z3="1.59423"
                           zFract="0.22012078"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89515"
                           xFract="0.26166983"
                           y3="5.54439"
                           yFract="0.76553284"
                           z3="0.02155"
                           zFract="0.00297548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15003"
                           xFract="0.98722904"
                           y3="3.44949"
                           yFract="0.47628285"
                           z3="3.75484"
                           zFract="0.51844357"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11778"
                           xFract="0.98277617"
                           y3="5.43316"
                           yFract="0.75017494"
                           z3="5.46445"
                           zFract="0.75449526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81605"
                           xFract="0.25074822"
                           y3="3.59672"
                           yFract="0.4966114"
                           z3="5.58114"
                           zFract="0.77060704"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57583"
                           xFract="0.21758022"
                           y3="5.43794"
                           yFract="0.75083493"
                           z3="3.45343"
                           zFract="0.47682686"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.72308"
                           xFract="0.51405836"
                           y3="7.17546"
                           yFract="0.99074024"
                           z3="7.1607"
                           zFract="0.98870228"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75372"
                           xFract="0.51828893"
                           y3="1.83056"
                           yFract="0.25275167"
                           z3="1.70512"
                           zFract="0.23543174"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44472"
                           xFract="0.75177107"
                           y3="7.15567"
                           yFract="0.98800777"
                           z3="1.82528"
                           zFract="0.25202264"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40569"
                           xFract="0.74638206"
                           y3="1.86792"
                           yFract="0.25791009"
                           z3="7.16785"
                           zFract="0.98968951"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59866"
                           xFract="0.49687926"
                           y3="0.08612"
                           yFract="0.01189088"
                           z3="3.6815"
                           zFract="0.50831727"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.44938"
                           xFract="0.47626767"
                           y3="1.91827"
                           yFract="0.26486208"
                           z3="5.57781"
                           zFract="0.77014726"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5143"
                           xFract="0.76137822"
                           y3="0.10962"
                           yFract="0.01513561"
                           z3="5.46466"
                           zFract="0.75452425"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43455"
                           xFract="0.75036686"
                           y3="1.7653"
                           yFract="0.24374099"
                           z3="3.62654"
                           zFract="0.50072875"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59648"
                           xFract="0.49657826"
                           y3="3.81184"
                           yFract="0.52631375"
                           z3="0.11237"
                           zFract="0.01551531"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63897"
                           xFract="0.502445"
                           y3="5.40144"
                           yFract="0.74579525"
                           z3="1.96547"
                           zFract="0.27137915"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5832"
                           xFract="0.77089147"
                           y3="3.65077"
                           yFract="0.50407427"
                           z3="1.96159"
                           zFract="0.27084342"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53827"
                           xFract="0.76468784"
                           y3="5.3388"
                           yFract="0.73714633"
                           z3="0.08031"
                           zFract="0.01108868"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54251"
                           xFract="0.48912644"
                           y3="3.44332"
                           yFract="0.47543094"
                           z3="3.62417"
                           zFract="0.50040152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52313"
                           xFract="0.48645058"
                           y3="5.31029"
                           yFract="0.73320986"
                           z3="5.40853"
                           zFract="0.74677419"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4366"
                           xFract="0.75064991"
                           y3="3.53799"
                           yFract="0.48850235"
                           z3="5.39349"
                           zFract="0.74469757"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41717"
                           xFract="0.74796715"
                           y3="5.59374"
                           yFract="0.77234677"
                           z3="3.64162"
                           zFract="0.5028109"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;s1;s2s3s5s6;;;s2s8;s11;;s9s13;s4s6s8;s7s11;s7;s3s8s11;s10;s9;s3s8s18;s4s8s15s20s21;s20s21;s13s18s21s23;s11s12s18;s11s12s16s19s25;s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.932">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07989"
                           xFract="0.01103068"
                           y3="7.17729"
                           yFract="0.99099292"
                           z3="7.20292"
                           zFract="0.99453174"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01963"
                           xFract="0.00271038"
                           y3="1.71808"
                           yFract="0.23722117"
                           z3="1.69113"
                           zFract="0.23350009"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79547"
                           xFract="0.24790667"
                           y3="0.18847"
                           yFract="0.0260227"
                           z3="1.92953"
                           zFract="0.26641679"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82035"
                           xFract="0.25134194"
                           y3="1.77234"
                           yFract="0.24471303"
                           z3="7.19803"
                           zFract="0.99385656"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00897"
                           xFract="0.00123852"
                           y3="0.13288"
                           yFract="0.01834719"
                           z3="3.60424"
                           zFract="0.49764971"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.07997"
                           xFract="0.01104173"
                           y3="1.6788"
                           yFract="0.23179764"
                           z3="5.44935"
                           zFract="0.75241035"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89993"
                           xFract="0.26232982"
                           y3="7.23285"
                           yFract="0.99866428"
                           z3="5.39536"
                           zFract="0.74495576"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84492"
                           xFract="0.2547344"
                           y3="1.88763"
                           yFract="0.26063151"
                           z3="3.57565"
                           zFract="0.4937022"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19753"
                           xFract="0.99378752"
                           y3="3.58405"
                           yFract="0.49486201"
                           z3="7.1415"
                           zFract="0.98605127"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16716"
                           xFract="0.98959424"
                           y3="5.45292"
                           yFract="0.75290327"
                           z3="1.68059"
                           zFract="0.2320448"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84015"
                           xFract="0.25407579"
                           y3="3.5843"
                           yFract="0.49489653"
                           z3="1.59261"
                           zFract="0.2198971"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8989"
                           xFract="0.2621876"
                           y3="5.54909"
                           yFract="0.76618179"
                           z3="0.02886"
                           zFract="0.0039848"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15143"
                           xFract="0.98742234"
                           y3="3.44344"
                           yFract="0.47544751"
                           z3="3.75622"
                           zFract="0.51863411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11388"
                           xFract="0.98223768"
                           y3="5.43277"
                           yFract="0.75012109"
                           z3="5.46016"
                           zFract="0.75390292"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82357"
                           xFract="0.25178653"
                           y3="3.61278"
                           yFract="0.49882886"
                           z3="5.58074"
                           zFract="0.77055181"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56352"
                           xFract="0.21588054"
                           y3="5.43156"
                           yFract="0.74995402"
                           z3="3.45609"
                           zFract="0.47719414"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.71796"
                           xFract="0.51335142"
                           y3="7.17162"
                           yFract="0.99021004"
                           z3="7.15702"
                           zFract="0.98819417"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75288"
                           xFract="0.51817295"
                           y3="1.8339"
                           yFract="0.25321283"
                           z3="1.70022"
                           zFract="0.23475518"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44588"
                           xFract="0.75193123"
                           y3="7.15187"
                           yFract="0.98748309"
                           z3="1.82725"
                           zFract="0.25229464"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40242"
                           xFract="0.74593056"
                           y3="1.88386"
                           yFract="0.26011098"
                           z3="7.17041"
                           zFract="0.99004297"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59474"
                           xFract="0.49633802"
                           y3="0.08266"
                           yFract="0.01141315"
                           z3="3.68406"
                           zFract="0.50867073"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.45054"
                           xFract="0.47642783"
                           y3="1.91972"
                           yFract="0.26506229"
                           z3="5.57714"
                           zFract="0.77005475"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51726"
                           xFract="0.76178691"
                           y3="0.09571"
                           yFract="0.01321501"
                           z3="5.45558"
                           zFract="0.75327054"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43524"
                           xFract="0.75046213"
                           y3="1.76746"
                           yFract="0.24403923"
                           z3="3.62605"
                           zFract="0.5006611"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60432"
                           xFract="0.49766076"
                           y3="3.81725"
                           yFract="0.52706073"
                           z3="0.12001"
                           zFract="0.01657019"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64167"
                           xFract="0.5028178"
                           y3="5.40991"
                           yFract="0.74696473"
                           z3="1.96036"
                           zFract="0.27067359"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57753"
                           xFract="0.7701086"
                           y3="3.64334"
                           yFract="0.50304838"
                           z3="1.96015"
                           zFract="0.2706446"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53637"
                           xFract="0.7644255"
                           y3="5.33322"
                           yFract="0.73637588"
                           z3="0.07566"
                           zFract="0.01044663"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5404"
                           xFract="0.48883511"
                           y3="3.44325"
                           yFract="0.47542128"
                           z3="3.62669"
                           zFract="0.50074946"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.51093"
                           xFract="0.48476608"
                           y3="5.32204"
                           yFract="0.73483222"
                           z3="5.4010"
                           zFract="0.7457345"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43849"
                           xFract="0.75091087"
                           y3="3.53393"
                           yFract="0.48794177"
                           z3="5.39814"
                           zFract="0.74533961"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40849"
                           xFract="0.74676867"
                           y3="5.59137"
                           yFract="0.77201953"
                           z3="3.64019"
                           zFract="0.50261345"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;s1;s2s3s5s6;;;s2s8;s11;;s9s13;s4s6s8;s7s11;s7;s3s8s11;s10;s9;s3s8s18;s4s8s15s20s21;s20s21;s13s18s21s23;s11s12s18;s11s12s16s19s25;s10s13s18s24s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.933">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08611"
                           xFract="0.0118895"
                           y3="7.17593"
                           yFract="0.99080514"
                           z3="7.21271"
                           zFract="0.99588348"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02475"
                           xFract="0.00341732"
                           y3="1.72459"
                           yFract="0.23812003"
                           z3="1.69382"
                           zFract="0.23387151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79235"
                           xFract="0.24747588"
                           y3="0.18514"
                           yFract="0.02556291"
                           z3="1.92225"
                           zFract="0.26541162"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8150"
                           xFract="0.25060324"
                           y3="1.77156"
                           yFract="0.24460533"
                           z3="7.20454"
                           zFract="0.99475542"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00926"
                           xFract="0.00127856"
                           y3="0.13732"
                           yFract="0.01896024"
                           z3="3.59802"
                           zFract="0.4967909"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08923"
                           xFract="0.01232029"
                           y3="1.67473"
                           yFract="0.23123569"
                           z3="5.44238"
                           zFract="0.75144798"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.90748"
                           xFract="0.26337227"
                           y3="7.22849"
                           yFract="0.99806228"
                           z3="5.39814"
                           zFract="0.74533961"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85094"
                           xFract="0.2555656"
                           y3="1.89294"
                           yFract="0.26136468"
                           z3="3.5864"
                           zFract="0.49518648"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19326"
                           xFract="0.99319795"
                           y3="3.58089"
                           yFract="0.4944257"
                           z3="7.14783"
                           zFract="0.98692528"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17117"
                           xFract="0.99014791"
                           y3="5.44249"
                           yFract="0.75146316"
                           z3="1.67734"
                           zFract="0.23159606"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84268"
                           xFract="0.25442511"
                           y3="3.58204"
                           yFract="0.49458448"
                           z3="1.59265"
                           zFract="0.21990262"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90198"
                           xFract="0.26261287"
                           y3="5.55373"
                           yFract="0.76682245"
                           z3="0.03661"
                           zFract="0.00505487"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15425"
                           xFract="0.98781171"
                           y3="3.43846"
                           yFract="0.4747599"
                           z3="3.75698"
                           zFract="0.51873905"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11099"
                           xFract="0.98183865"
                           y3="5.43231"
                           yFract="0.75005758"
                           z3="5.45513"
                           zFract="0.75320841"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83023"
                           xFract="0.2527061"
                           y3="3.62993"
                           yFract="0.50119682"
                           z3="5.57928"
                           zFract="0.77035023"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.55188"
                           xFract="0.21427337"
                           y3="5.4245"
                           yFract="0.74897922"
                           z3="3.45969"
                           zFract="0.4776912"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.71278"
                           xFract="0.5126362"
                           y3="7.16792"
                           yFract="0.98969917"
                           z3="7.15389"
                           zFract="0.987762"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.75155"
                           xFract="0.51798931"
                           y3="1.83704"
                           yFract="0.25364638"
                           z3="1.69559"
                           zFract="0.2341159"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44669"
                           xFract="0.75204307"
                           y3="7.14913"
                           yFract="0.98710477"
                           z3="1.82861"
                           zFract="0.25248242"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39933"
                           xFract="0.74550392"
                           y3="1.89966"
                           yFract="0.26229254"
                           z3="7.17359"
                           zFract="0.99048205"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59103"
                           xFract="0.49582576"
                           y3="0.07889"
                           yFract="0.01089261"
                           z3="3.68643"
                           zFract="0.50899797"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.45368"
                           xFract="0.47686138"
                           y3="1.92048"
                           yFract="0.26516723"
                           z3="5.57555"
                           zFract="0.76983521"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51924"
                           xFract="0.7620603"
                           y3="0.08084"
                           yFract="0.01116185"
                           z3="5.44634"
                           zFract="0.75199475"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43541"
                           xFract="0.7504856"
                           y3="1.76951"
                           yFract="0.24432228"
                           z3="3.6254"
                           zFract="0.50057135"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61361"
                           xFract="0.49894346"
                           y3="3.82172"
                           yFract="0.52767792"
                           z3="0.12692"
                           zFract="0.01752428"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64398"
                           xFract="0.50313675"
                           y3="5.41891"
                           yFract="0.74820739"
                           z3="1.95503"
                           zFract="0.26993766"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.57079"
                           xFract="0.76917798"
                           y3="3.63543"
                           yFract="0.50195622"
                           z3="1.95805"
                           zFract="0.27035464"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.53274"
                           xFract="0.76392429"
                           y3="5.32811"
                           yFract="0.73567033"
                           z3="0.06982"
                           zFract="0.00964029"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53907"
                           xFract="0.48865147"
                           y3="3.44481"
                           yFract="0.47563667"
                           z3="3.62903"
                           zFract="0.50107255"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4995"
                           xFract="0.48318791"
                           y3="5.3346"
                           yFract="0.73656642"
                           z3="5.39258"
                           zFract="0.74457192"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43947"
                           xFract="0.75104618"
                           y3="3.53047"
                           yFract="0.48746404"
                           z3="5.40294"
                           zFract="0.74600236"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39993"
                           xFract="0.74558676"
                           y3="5.58782"
                           yFract="0.77152937"
                           z3="3.63939"
                           zFract="0.50250299"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;s1;s2s3s5s6;;;s2s8;s11;;s9s13;s4s6s8;s7s11;s7;s3s8s11;s10;s9;s3s8s18;s4s8s15s20s21;s20s21;s13s18s21s23;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.934">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09191"
                           xFract="0.01269033"
                           y3="7.17503"
                           yFract="0.99068087"
                           z3="7.22276"
                           zFract="0.99727112"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0291"
                           xFract="0.00401794"
                           y3="1.73233"
                           yFract="0.23918871"
                           z3="1.69687"
                           zFract="0.23429263"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79017"
                           xFract="0.24717488"
                           y3="0.18022"
                           yFract="0.02488359"
                           z3="1.91385"
                           zFract="0.2642518"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8094"
                           xFract="0.24983003"
                           y3="1.77038"
                           yFract="0.24444241"
                           z3="7.21203"
                           zFract="0.99578959"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0096"
                           xFract="0.0013255"
                           y3="0.1408"
                           yFract="0.01944074"
                           z3="3.59174"
                           zFract="0.4959238"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09857"
                           xFract="0.0136099"
                           y3="1.67153"
                           yFract="0.23079385"
                           z3="5.43562"
                           zFract="0.7505146"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.91433"
                           xFract="0.26431807"
                           y3="7.22363"
                           yFract="0.99739124"
                           z3="5.40085"
                           zFract="0.74571379"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85631"
                           xFract="0.25630706"
                           y3="1.89806"
                           yFract="0.26207162"
                           z3="3.59763"
                           zFract="0.49673705"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18948"
                           xFract="0.99267603"
                           y3="3.57754"
                           yFract="0.49396315"
                           z3="7.15481"
                           zFract="0.98788903"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17666"
                           xFract="0.99090593"
                           y3="5.43162"
                           yFract="0.74996231"
                           z3="1.67525"
                           zFract="0.23130748"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84414"
                           xFract="0.2546267"
                           y3="3.57991"
                           yFract="0.49429039"
                           z3="1.5944"
                           zFract="0.22014425"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90435"
                           xFract="0.2629401"
                           y3="5.5582"
                           yFract="0.76743964"
                           z3="0.04475"
                           zFract="0.00617879"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.15846"
                           xFract="0.988393"
                           y3="3.4346"
                           yFract="0.47422694"
                           z3="3.75709"
                           zFract="0.51875424"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.10916"
                           xFract="0.98158598"
                           y3="5.43177"
                           yFract="0.74998302"
                           z3="5.44942"
                           zFract="0.75242001"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83597"
                           xFract="0.25349864"
                           y3="3.64799"
                           yFract="0.50369043"
                           z3="5.57684"
                           zFract="0.77001333"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5410"
                           xFract="0.21277113"
                           y3="5.4168"
                           yFract="0.74791606"
                           z3="3.46423"
                           zFract="0.47831806"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70765"
                           xFract="0.51192789"
                           y3="7.16445"
                           yFract="0.98922006"
                           z3="7.15133"
                           zFract="0.98740853"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7497"
                           xFract="0.51773387"
                           y3="1.8399"
                           yFract="0.25404127"
                           z3="1.6913"
                           zFract="0.23352356"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44717"
                           xFract="0.75210935"
                           y3="7.14749"
                           yFract="0.98687833"
                           z3="1.8293"
                           zFract="0.25257769"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39645"
                           xFract="0.74510626"
                           y3="1.91507"
                           yFract="0.26442025"
                           z3="7.17734"
                           zFract="0.99099982"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58755"
                           xFract="0.49534527"
                           y3="0.07487"
                           yFract="0.01033756"
                           z3="3.68853"
                           zFract="0.50928792"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.45872"
                           xFract="0.47755727"
                           y3="1.92058"
                           yFract="0.26518103"
                           z3="5.57311"
                           zFract="0.76949831"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.52025"
                           xFract="0.76219975"
                           y3="0.06522"
                           yFract="0.00900515"
                           z3="5.4371"
                           zFract="0.75071895"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43499"
                           xFract="0.75042761"
                           y3="1.77139"
                           yFract="0.24458186"
                           z3="3.62461"
                           zFract="0.50046227"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62427"
                           xFract="0.50041532"
                           y3="3.82522"
                           yFract="0.52816118"
                           z3="0.13298"
                           zFract="0.018361"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64583"
                           xFract="0.50339219"
                           y3="5.4284"
                           yFract="0.74951771"
                           z3="1.94952"
                           zFract="0.26917688"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.56302"
                           xFract="0.76810515"
                           y3="3.62712"
                           yFract="0.50080883"
                           z3="1.95533"
                           zFract="0.26997908"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52746"
                           xFract="0.76319526"
                           y3="5.32359"
                           yFract="0.73504624"
                           z3="0.06284"
                           zFract="0.00867653"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53861"
                           xFract="0.48858796"
                           y3="3.44809"
                           yFract="0.47608955"
                           z3="3.63116"
                           zFract="0.50136665"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.48898"
                           xFract="0.48173537"
                           y3="5.34787"
                           yFract="0.73839866"
                           z3="5.38333"
                           zFract="0.74329474"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43955"
                           xFract="0.75105723"
                           y3="3.52769"
                           yFract="0.48708019"
                           z3="5.40778"
                           zFract="0.74667064"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39157"
                           xFract="0.74443247"
                           y3="5.58304"
                           yFract="0.77086938"
                           z3="3.6392"
                           zFract="0.50247676"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;s1;s2s3s5s6;;;s2s8;s11;;s9s13;s4s6s8;s7s11;s7;s3s8s11;s10;s9;s3s8s18;s4s8s15s20s21;s20s21;s13s18s21s23;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.935">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09715"
                           xFract="0.01341383"
                           y3="7.1746"
                           yFract="0.9906215"
                           z3="7.23296"
                           zFract="0.99867947"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03262"
                           xFract="0.00450395"
                           y3="1.74126"
                           yFract="0.24042171"
                           z3="1.7003"
                           zFract="0.23476622"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78898"
                           xFract="0.24701057"
                           y3="0.17376"
                           yFract="0.02399164"
                           z3="1.90449"
                           zFract="0.26295943"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80366"
                           xFract="0.24903749"
                           y3="1.76888"
                           yFract="0.2442353"
                           z3="7.22028"
                           zFract="0.9969287"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0100"
                           xFract="0.00138073"
                           y3="0.14328"
                           yFract="0.01978316"
                           z3="3.58541"
                           zFract="0.49504979"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.1079"
                           xFract="0.01489812"
                           y3="1.66918"
                           yFract="0.23046938"
                           z3="5.42922"
                           zFract="0.74963093"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92031"
                           xFract="0.26514375"
                           y3="7.21835"
                           yFract="0.99666221"
                           z3="5.40349"
                           zFract="0.7460783"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86098"
                           xFract="0.25695186"
                           y3="1.90285"
                           yFract="0.26273299"
                           z3="3.6092"
                           zFract="0.49833456"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1863"
                           xFract="0.99223696"
                           y3="3.57407"
                           yFract="0.49348404"
                           z3="7.16234"
                           zFract="0.98892872"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18348"
                           xFract="0.99184759"
                           y3="5.42035"
                           yFract="0.74840622"
                           z3="1.67433"
                           zFract="0.23118046"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84455"
                           xFract="0.25468331"
                           y3="3.57797"
                           yFract="0.49402253"
                           z3="1.59785"
                           zFract="0.2206206"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90599"
                           xFract="0.26316654"
                           y3="5.56239"
                           yFract="0.76801817"
                           z3="0.05327"
                           zFract="0.00735517"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.16399"
                           xFract="0.98915654"
                           y3="3.43191"
                           yFract="0.47385552"
                           z3="3.75653"
                           zFract="0.51867691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.10845"
                           xFract="0.98148795"
                           y3="5.43111"
                           yFract="0.74989189"
                           z3="5.44309"
                           zFract="0.75154601"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84071"
                           xFract="0.25415311"
                           y3="3.66677"
                           yFract="0.50628344"
                           z3="5.57355"
                           zFract="0.76955907"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53096"
                           xFract="0.21138487"
                           y3="5.40852"
                           yFract="0.74677281"
                           z3="3.46967"
                           zFract="0.47906918"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.70271"
                           xFract="0.5112458"
                           y3="7.1613"
                           yFract="0.98878513"
                           z3="7.14939"
                           zFract="0.98714067"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7473"
                           xFract="0.5174025"
                           y3="1.84242"
                           yFract="0.25438922"
                           z3="1.68741"
                           zFract="0.23298646"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44736"
                           xFract="0.75213558"
                           y3="7.14696"
                           yFract="0.98680515"
                           z3="1.82928"
                           zFract="0.25257493"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3938"
                           xFract="0.74474037"
                           y3="1.92985"
                           yFract="0.26646097"
                           z3="7.18159"
                           zFract="0.99158663"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58433"
                           xFract="0.49490067"
                           y3="0.07066"
                           yFract="0.00975627"
                           z3="3.69029"
                           zFract="0.50953093"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.46554"
                           xFract="0.47849893"
                           y3="1.92001"
                           yFract="0.26510233"
                           z3="5.56994"
                           zFract="0.76906062"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5203"
                           xFract="0.76220666"
                           y3="0.04904"
                           yFract="0.00677112"
                           z3="5.4280"
                           zFract="0.74946248"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43397"
                           xFract="0.75028678"
                           y3="1.77306"
                           yFract="0.24481244"
                           z3="3.62371"
                           zFract="0.500338"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63612"
                           xFract="0.50205149"
                           y3="3.82773"
                           yFract="0.52850774"
                           z3="0.13808"
                           zFract="0.01906518"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64719"
                           xFract="0.50357997"
                           y3="5.43833"
                           yFract="0.75088878"
                           z3="1.94391"
                           zFract="0.26840229"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55428"
                           xFract="0.76689839"
                           y3="3.61851"
                           yFract="0.49962002"
                           z3="1.95204"
                           zFract="0.26952482"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.52063"
                           xFract="0.76225222"
                           y3="5.31976"
                           yFract="0.73451741"
                           z3="0.0548"
                           zFract="0.00756642"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.53906"
                           xFract="0.48865009"
                           y3="3.45314"
                           yFract="0.47678682"
                           z3="3.63303"
                           zFract="0.50162485"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.47952"
                           xFract="0.4804292"
                           y3="5.36174"
                           yFract="0.74031374"
                           z3="5.37332"
                           zFract="0.74191263"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43872"
                           xFract="0.75094263"
                           y3="3.52563"
                           yFract="0.48679576"
                           z3="5.41257"
                           zFract="0.74733201"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38349"
                           xFract="0.74331683"
                           y3="5.57701"
                           yFract="0.7700368"
                           z3="3.63958"
                           zFract="0.50252923"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;s1;s2s3s5s6;;;s2s8;s11;;s9s13;s4s6s8;s7s11;s7;s3s11;s10;s9;s3s8s18;s4s8s15s20s21;s20s21;s13s18s21s23;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s17s29;s9s13s14s20s22s24s29s30;s10s14s19s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.936">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1017"
                           xFract="0.01404207"
                           y3="7.17464"
                           yFract="0.99062702"
                           z3="0.00064"
                           zFract="0.00008837"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03529"
                           xFract="0.00487261"
                           y3="1.75131"
                           yFract="0.24180935"
                           z3="1.70416"
                           zFract="0.23529919"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7888"
                           xFract="0.24698572"
                           y3="0.16585"
                           yFract="0.02289948"
                           z3="1.89436"
                           zFract="0.26156075"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79794"
                           xFract="0.24824771"
                           y3="1.76713"
                           yFract="0.24399367"
                           z3="7.22907"
                           zFract="0.99814236"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01046"
                           xFract="0.00144425"
                           y3="0.1447"
                           yFract="0.01997922"
                           z3="3.57904"
                           zFract="0.49417026"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11709"
                           xFract="0.01616702"
                           y3="1.66764"
                           yFract="0.23025674"
                           z3="5.42329"
                           zFract="0.74881215"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92527"
                           xFract="0.2658286"
                           y3="7.21278"
                           yFract="0.99589314"
                           z3="5.40606"
                           zFract="0.74643315"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86494"
                           xFract="0.25749863"
                           y3="1.90718"
                           yFract="0.26333085"
                           z3="3.62096"
                           zFract="0.4999583"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18381"
                           xFract="0.99189316"
                           y3="3.57051"
                           yFract="0.4929925"
                           z3="7.1703"
                           zFract="0.99002779"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19145"
                           xFract="0.99294804"
                           y3="5.40872"
                           yFract="0.74680042"
                           z3="1.67452"
                           zFract="0.23120669"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84398"
                           xFract="0.25460461"
                           y3="3.57626"
                           yFract="0.49378642"
                           z3="1.6030"
                           zFract="0.22133168"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90692"
                           xFract="0.26329495"
                           y3="5.56619"
                           yFract="0.76854285"
                           z3="0.06209"
                           zFract="0.00857298"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17073"
                           xFract="0.99008716"
                           y3="3.43043"
                           yFract="0.47365117"
                           z3="3.75529"
                           zFract="0.5185057"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.10887"
                           xFract="0.98154594"
                           y3="5.43033"
                           yFract="0.74978419"
                           z3="5.43624"
                           zFract="0.75060021"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84441"
                           xFract="0.25466398"
                           y3="3.68603"
                           yFract="0.50894274"
                           z3="5.56954"
                           zFract="0.76900539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.5219"
                           xFract="0.21013393"
                           y3="5.39972"
                           yFract="0.74555776"
                           z3="3.47598"
                           zFract="0.47994042"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69808"
                           xFract="0.51060652"
                           y3="7.15859"
                           yFract="0.98841095"
                           z3="7.14808"
                           zFract="0.98695979"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74431"
                           xFract="0.51698966"
                           y3="1.84451"
                           yFract="0.25467779"
                           z3="1.68401"
                           zFract="0.23251701"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44732"
                           xFract="0.75213006"
                           y3="7.14754"
                           yFract="0.98688524"
                           z3="1.82855"
                           zFract="0.25247414"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39143"
                           xFract="0.74441314"
                           y3="1.94374"
                           yFract="0.26837881"
                           z3="7.1863"
                           zFract="0.99223696"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58139"
                           xFract="0.49449474"
                           y3="0.06632"
                           yFract="0.00915703"
                           z3="3.69161"
                           zFract="0.50971319"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.4740"
                           xFract="0.47966703"
                           y3="1.91882"
                           yFract="0.26493802"
                           z3="5.56613"
                           zFract="0.76853456"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51942"
                           xFract="0.76208515"
                           y3="0.03252"
                           yFract="0.00449015"
                           z3="5.41918"
                           zFract="0.74824467"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43232"
                           xFract="0.75005896"
                           y3="1.77447"
                           yFract="0.24500713"
                           z3="3.62273"
                           zFract="0.50020269"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64896"
                           xFract="0.50382436"
                           y3="3.82923"
                           yFract="0.52871485"
                           z3="0.14216"
                           zFract="0.01962852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64798"
                           xFract="0.50368905"
                           y3="5.44864"
                           yFract="0.75231232"
                           z3="1.93823"
                           zFract="0.26761803"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54464"
                           xFract="0.76556736"
                           y3="3.60974"
                           yFract="0.49840912"
                           z3="1.94823"
                           zFract="0.26899876"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.51244"
                           xFract="0.7611214"
                           y3="5.31674"
                           yFract="0.73410043"
                           z3="0.04578"
                           zFract="0.006321"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54049"
                           xFract="0.48884753"
                           y3="3.46001"
                           yFract="0.47773539"
                           z3="3.63461"
                           zFract="0.501843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.47127"
                           xFract="0.47929009"
                           y3="5.37604"
                           yFract="0.74228819"
                           z3="5.36262"
                           zFract="0.74043524"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43702"
                           xFract="0.7507079"
                           y3="3.52436"
                           yFract="0.48662041"
                           z3="5.41717"
                           zFract="0.74796715"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37576"
                           xFract="0.74224953"
                           y3="5.56969"
                           yFract="0.7690261"
                           z3="3.64047"
                           zFract="0.50265211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;;;s2s8;s1s11;;s9s13;s4s6s8;s7s11;s7;s3s11;s10;s9;s3s8s18;s4s8s15s20s21;s20s21;s13s18s21s23;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s17s29;s9s13s14s20s22s24s29;s10s14s19s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.937">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10543"
                           xFract="0.01455708"
                           y3="7.17515"
                           yFract="0.99069744"
                           z3="0.01072"
                           zFract="0.00148015"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03709"
                           xFract="0.00512114"
                           y3="1.76237"
                           yFract="0.24333644"
                           z3="1.70846"
                           zFract="0.2358929"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78964"
                           xFract="0.2471017"
                           y3="0.15661"
                           yFract="0.02162368"
                           z3="1.88366"
                           zFract="0.26008336"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79236"
                           xFract="0.24747726"
                           y3="1.76522"
                           yFract="0.24372995"
                           z3="7.23818"
                           zFract="0.99940021"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01099"
                           xFract="0.00151743"
                           y3="0.14503"
                           yFract="0.02002479"
                           z3="3.57267"
                           zFract="0.49329074"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.12602"
                           xFract="0.01740001"
                           y3="1.66689"
                           yFract="0.23015319"
                           z3="5.41795"
                           zFract="0.74807484"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92904"
                           xFract="0.26634913"
                           y3="7.20705"
                           yFract="0.99510198"
                           z3="5.40855"
                           zFract="0.74677695"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86819"
                           xFract="0.25794737"
                           y3="1.9109"
                           yFract="0.26384448"
                           z3="3.63277"
                           zFract="0.50158895"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18211"
                           xFract="0.99165843"
                           y3="3.56695"
                           yFract="0.49250096"
                           z3="7.17855"
                           zFract="0.99116689"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20034"
                           xFract="0.99417551"
                           y3="5.39681"
                           yFract="0.74515597"
                           z3="1.67577"
                           zFract="0.23137928"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84252"
                           xFract="0.25440302"
                           y3="3.57482"
                           yFract="0.49358759"
                           z3="1.60977"
                           zFract="0.22226644"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90714"
                           xFract="0.26332533"
                           y3="5.56946"
                           yFract="0.76899435"
                           z3="0.07114"
                           zFract="0.00982254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.17853"
                           xFract="0.99116413"
                           y3="3.43017"
                           yFract="0.47361528"
                           z3="3.75335"
                           zFract="0.51823784"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11045"
                           xFract="0.98176409"
                           y3="5.42941"
                           yFract="0.74965716"
                           z3="5.42898"
                           zFract="0.74959779"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84704"
                           xFract="0.25502711"
                           y3="3.70551"
                           yFract="0.51163241"
                           z3="5.56492"
                           zFract="0.76836749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.51391"
                           xFract="0.20903072"
                           y3="5.39051"
                           yFract="0.74428611"
                           z3="3.48309"
                           zFract="0.48092212"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69386"
                           xFract="0.51002385"
                           y3="7.15639"
                           yFract="0.98810718"
                           z3="7.14743"
                           zFract="0.98687005"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.74068"
                           xFract="0.51648845"
                           y3="1.84611"
                           yFract="0.25489871"
                           z3="1.68117"
                           zFract="0.23212488"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44708"
                           xFract="0.75209692"
                           y3="7.1492"
                           yFract="0.98711444"
                           z3="1.82709"
                           zFract="0.25227255"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38936"
                           xFract="0.74412732"
                           y3="1.9565"
                           yFract="0.27014063"
                           z3="7.19139"
                           zFract="0.99293975"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57873"
                           xFract="0.49412746"
                           y3="0.06194"
                           yFract="0.00855227"
                           z3="3.69241"
                           zFract="0.50982365"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.48392"
                           xFract="0.48103672"
                           y3="1.91704"
                           yFract="0.26469225"
                           z3="5.56181"
                           zFract="0.76793808"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51765"
                           xFract="0.76184076"
                           y3="0.01589"
                           yFract="0.00219399"
                           z3="5.41076"
                           zFract="0.74708209"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43006"
                           xFract="0.74974691"
                           y3="1.7756"
                           yFract="0.24516315"
                           z3="3.62173"
                           zFract="0.50006462"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66249"
                           xFract="0.50569249"
                           y3="3.82971"
                           yFract="0.52878113"
                           z3="0.14514"
                           zFract="0.02003998"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64818"
                           xFract="0.50371666"
                           y3="5.45924"
                           yFract="0.75377589"
                           z3="1.93254"
                           zFract="0.26683239"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53421"
                           xFract="0.76412726"
                           y3="3.60093"
                           yFract="0.49719269"
                           z3="1.94398"
                           zFract="0.26841195"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.50311"
                           xFract="0.75983317"
                           y3="5.31465"
                           yFract="0.73381186"
                           z3="0.0359"
                           zFract="0.00495684"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5429"
                           xFract="0.48918029"
                           y3="3.46867"
                           yFract="0.4789311"
                           z3="3.63586"
                           zFract="0.5020156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.46437"
                           xFract="0.47833739"
                           y3="5.39064"
                           yFract="0.74430406"
                           z3="5.35136"
                           zFract="0.73888053"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43452"
                           xFract="0.75036272"
                           y3="3.52393"
                           yFract="0.48656104"
                           z3="5.42147"
                           zFract="0.74856086"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36847"
                           xFract="0.74124297"
                           y3="5.56108"
                           yFract="0.76783729"
                           z3="3.6418"
                           zFract="0.50283575"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;s4s5;;s2s3s5s6;;;s2s8;s1s11;;s9s13;s4s6s8;s7s11;s7;s3s11;s10;s9;s3s8;s4s8s15s20s21;s20s21;s13s18s21s23;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s17s29;s9s13s14s20s22s24s29;s14s19s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.938">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10821"
                           xFract="0.01494092"
                           y3="7.1761"
                           yFract="0.99082861"
                           z3="0.02053"
                           zFract="0.00283465"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03804"
                           xFract="0.00525231"
                           y3="1.77428"
                           yFract="0.24498089"
                           z3="1.71324"
                           zFract="0.23655289"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79147"
                           xFract="0.24735438"
                           y3="0.14616"
                           yFract="0.02018081"
                           z3="1.87261"
                           zFract="0.25855765"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78708"
                           xFract="0.24674823"
                           y3="1.76325"
                           yFract="0.24345794"
                           z3="0.00484"
                           zFract="0.00066828"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01161"
                           xFract="0.00160303"
                           y3="0.14427"
                           yFract="0.01991985"
                           z3="3.56631"
                           zFract="0.49241259"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.13457"
                           xFract="0.01858054"
                           y3="1.66687"
                           yFract="0.23015043"
                           z3="5.4133"
                           zFract="0.7474328"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.93149"
                           xFract="0.26668741"
                           y3="7.20132"
                           yFract="0.99431082"
                           z3="5.41097"
                           zFract="0.74711109"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87076"
                           xFract="0.25830222"
                           y3="1.91392"
                           yFract="0.26426146"
                           z3="3.64445"
                           zFract="0.50320165"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18125"
                           xFract="0.99153969"
                           y3="3.56346"
                           yFract="0.49201908"
                           z3="7.18696"
                           zFract="0.99232809"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20988"
                           xFract="0.99549273"
                           y3="5.3847"
                           yFract="0.7434839"
                           z3="1.6780"
                           zFract="0.23168719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84027"
                           xFract="0.25409236"
                           y3="3.57371"
                           yFract="0.49343433"
                           z3="1.61809"
                           zFract="0.22341521"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.9067"
                           xFract="0.26326457"
                           y3="5.5721"
                           yFract="0.76935886"
                           z3="0.08031"
                           zFract="0.01108868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.18723"
                           xFract="0.99236537"
                           y3="3.43112"
                           yFract="0.47374645"
                           z3="3.75072"
                           zFract="0.51787471"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11316"
                           xFract="0.98213827"
                           y3="5.42833"
                           yFract="0.74950804"
                           z3="5.42144"
                           zFract="0.74855672"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84859"
                           xFract="0.25524113"
                           y3="3.72492"
                           yFract="0.51431241"
                           z3="5.55983"
                           zFract="0.7676647"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50712"
                           xFract="0.2080932"
                           y3="5.38098"
                           yFract="0.74297027"
                           z3="3.49094"
                           zFract="0.482006"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69016"
                           xFract="0.50951298"
                           y3="7.1548"
                           yFract="0.98788765"
                           z3="7.14746"
                           zFract="0.98687419"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.7364"
                           xFract="0.5158975"
                           y3="1.84715"
                           yFract="0.2550423"
                           z3="1.67897"
                           zFract="0.23182112"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4467"
                           xFract="0.75204445"
                           y3="7.1519"
                           yFract="0.98748724"
                           z3="1.82492"
                           zFract="0.25197293"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38763"
                           xFract="0.74388846"
                           y3="1.9679"
                           yFract="0.27171467"
                           z3="7.19681"
                           zFract="0.99368811"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5764"
                           xFract="0.49380575"
                           y3="0.0576"
                           yFract="0.00795303"
                           z3="3.69262"
                           zFract="0.50985264"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.4951"
                           xFract="0.48258038"
                           y3="1.91469"
                           yFract="0.26436778"
                           z3="5.5571"
                           zFract="0.76728776"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51503"
                           xFract="0.76147901"
                           y3="7.2419"
                           yFract="0.99991384"
                           z3="5.40288"
                           zFract="0.74599408"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4272"
                           xFract="0.74935202"
                           y3="1.77643"
                           yFract="0.24527775"
                           z3="3.62073"
                           zFract="0.49992654"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67641"
                           xFract="0.50761447"
                           y3="3.82915"
                           yFract="0.52870381"
                           z3="0.14699"
                           zFract="0.02029541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64774"
                           xFract="0.50365591"
                           y3="5.47004"
                           yFract="0.75526709"
                           z3="1.9269"
                           zFract="0.26605366"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.5231"
                           xFract="0.76259326"
                           y3="3.59227"
                           yFract="0.49599698"
                           z3="1.93937"
                           zFract="0.26777543"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4929"
                           xFract="0.75842344"
                           y3="5.31359"
                           yFract="0.7336655"
                           z3="0.02532"
                           zFract="0.00349602"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.54626"
                           xFract="0.48964422"
                           y3="3.47908"
                           yFract="0.48036845"
                           z3="3.63675"
                           zFract="0.50213848"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45897"
                           xFract="0.47759179"
                           y3="5.40534"
                           yFract="0.74633374"
                           z3="5.33967"
                           zFract="0.73726646"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43129"
                           xFract="0.74991674"
                           y3="3.52436"
                           yFract="0.48662041"
                           z3="5.42536"
                           zFract="0.74909797"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36169"
                           xFract="0.74030683"
                           y3="5.55122"
                           yFract="0.76647589"
                           z3="3.64346"
                           zFract="0.50306495"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;;;s2s4s8;s1s11;;s9s13;s6s8;s7s11s15;s7;s3s4s11;s10;s9;s3s8;s8s15s20s21;s14s17;s13s18s21;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s16s17s29;s9s13s14s20s22s24s29;s14s19s23s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.939">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10993"
                           xFract="0.01517841"
                           y3="7.17748"
                           yFract="0.99101915"
                           z3="0.02993"
                           zFract="0.00413254"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03815"
                           xFract="0.0052675"
                           y3="1.78687"
                           yFract="0.24671924"
                           z3="1.71853"
                           zFract="0.2372833"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79426"
                           xFract="0.2477396"
                           y3="0.13469"
                           yFract="0.01859711"
                           z3="1.86143"
                           zFract="0.25701399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78223"
                           xFract="0.24607858"
                           y3="1.76129"
                           yFract="0.24318732"
                           z3="0.01387"
                           zFract="0.00191508"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01231"
                           xFract="0.00169968"
                           y3="0.14242"
                           yFract="0.01966442"
                           z3="3.5600"
                           zFract="0.49154135"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.14258"
                           xFract="0.01968651"
                           y3="1.66756"
                           yFract="0.2302457"
                           z3="5.40942"
                           zFract="0.74689708"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.93248"
                           xFract="0.26682411"
                           y3="7.19573"
                           yFract="0.99353899"
                           z3="5.41333"
                           zFract="0.74743694"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8727"
                           xFract="0.25857008"
                           y3="1.91616"
                           yFract="0.26457075"
                           z3="3.65585"
                           zFract="0.50477568"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18127"
                           xFract="0.99154245"
                           y3="3.56015"
                           yFract="0.49156206"
                           z3="7.19537"
                           zFract="0.99348929"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.21981"
                           xFract="0.9968638"
                           y3="5.37248"
                           yFract="0.74179664"
                           z3="1.68112"
                           zFract="0.23211797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83737"
                           xFract="0.25369194"
                           y3="3.57294"
                           yFract="0.49332802"
                           z3="1.62785"
                           zFract="0.2247628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90562"
                           xFract="0.26311546"
                           y3="5.57396"
                           yFract="0.76961568"
                           z3="0.08947"
                           zFract="0.01235343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.19662"
                           xFract="0.99366188"
                           y3="3.43323"
                           yFract="0.47403778"
                           z3="3.74742"
                           zFract="0.51741907"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.11699"
                           xFract="0.98266709"
                           y3="5.4271"
                           yFract="0.74933821"
                           z3="5.41375"
                           zFract="0.74749493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8491"
                           xFract="0.25531155"
                           y3="3.74398"
                           yFract="0.51694409"
                           z3="5.55443"
                           zFract="0.7669191"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50165"
                           xFract="0.20733794"
                           y3="5.37128"
                           yFract="0.74163096"
                           z3="3.49944"
                           zFract="0.48317962"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68704"
                           xFract="0.50908219"
                           y3="7.15389"
                           yFract="0.987762"
                           z3="7.14814"
                           zFract="0.98696808"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.73143"
                           xFract="0.51521127"
                           y3="1.84758"
                           yFract="0.25510167"
                           z3="1.67747"
                           zFract="0.23161401"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44623"
                           xFract="0.75197956"
                           y3="7.15557"
                           yFract="0.98799396"
                           z3="1.82206"
                           zFract="0.25157804"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38627"
                           xFract="0.74370068"
                           y3="1.97771"
                           yFract="0.27306917"
                           z3="7.20249"
                           zFract="0.99447237"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57438"
                           xFract="0.49352684"
                           y3="0.0534"
                           yFract="0.00737312"
                           z3="3.69216"
                           zFract="0.50978913"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.50731"
                           xFract="0.48426626"
                           y3="1.91184"
                           yFract="0.26397427"
                           z3="5.5521"
                           zFract="0.76659739"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.51163"
                           xFract="0.76100956"
                           y3="7.22573"
                           yFract="0.9976812"
                           z3="5.39564"
                           zFract="0.74499442"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42379"
                           xFract="0.74888119"
                           y3="1.77694"
                           yFract="0.24534817"
                           z3="3.61979"
                           zFract="0.49979676"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.69034"
                           xFract="0.50953784"
                           y3="3.82756"
                           yFract="0.52848427"
                           z3="0.14771"
                           zFract="0.02039482"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64668"
                           xFract="0.50350955"
                           y3="5.48091"
                           yFract="0.75676794"
                           z3="1.92136"
                           zFract="0.26528873"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51146"
                           xFract="0.76098609"
                           y3="3.58389"
                           yFract="0.49483992"
                           z3="1.9345"
                           zFract="0.26710302"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4821"
                           xFract="0.75693225"
                           y3="5.31366"
                           yFract="0.73367517"
                           z3="0.01419"
                           zFract="0.00195926"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55052"
                           xFract="0.49023241"
                           y3="3.49113"
                           yFract="0.48203223"
                           z3="3.63726"
                           zFract="0.5022089"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45517"
                           xFract="0.47706711"
                           y3="5.41993"
                           yFract="0.74834823"
                           z3="5.32773"
                           zFract="0.73561786"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42744"
                           xFract="0.74938516"
                           y3="3.52568"
                           yFract="0.48680267"
                           z3="5.42871"
                           zFract="0.74956051"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3555"
                           xFract="0.73945216"
                           y3="5.54015"
                           yFract="0.76494741"
                           z3="3.64535"
                           zFract="0.50332591"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;;;s2s4s8;s1s11;;s9s13;s8;s7s11s15;s7;s3s4s11;s10;s9;s3s8;s8s15s20s21;s14s17;s13s18s21;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s16s17s29;s9s13s14s20s22s24s29;s14s19s23s26s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.940">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.11048"
                           xFract="0.01525435"
                           y3="7.17924"
                           yFract="0.99126216"
                           z3="0.03881"
                           zFract="0.00535863"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03747"
                           xFract="0.00517361"
                           y3="1.79992"
                           yFract="0.2485211"
                           z3="1.72433"
                           zFract="0.23808413"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79792"
                           xFract="0.24824495"
                           y3="0.12238"
                           yFract="0.01689742"
                           z3="1.85036"
                           zFract="0.25548552"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77796"
                           xFract="0.245489"
                           y3="1.75945"
                           yFract="0.24293326"
                           z3="0.02253"
                           zFract="0.00311079"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01309"
                           xFract="0.00180738"
                           y3="0.13951"
                           yFract="0.01926262"
                           z3="3.55379"
                           zFract="0.49068391"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.14993"
                           xFract="0.02070135"
                           y3="1.66888"
                           yFract="0.23042796"
                           z3="5.40637"
                           zFract="0.74647595"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.93192"
                           xFract="0.26674679"
                           y3="7.19045"
                           yFract="0.99280997"
                           z3="5.41562"
                           zFract="0.74775313"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87411"
                           xFract="0.25876476"
                           y3="1.91757"
                           yFract="0.26476543"
                           z3="3.66682"
                           zFract="0.50629035"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18219"
                           xFract="0.99166948"
                           y3="3.55711"
                           yFract="0.49114231"
                           z3="7.20362"
                           zFract="0.99462839"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22984"
                           xFract="0.99824868"
                           y3="5.36027"
                           yFract="0.74011077"
                           z3="1.68504"
                           zFract="0.23265922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83398"
                           xFract="0.25322388"
                           y3="3.57254"
                           yFract="0.49327279"
                           z3="1.6389"
                           zFract="0.22628851"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90398"
                           xFract="0.26288901"
                           y3="5.57494"
                           yFract="0.76975099"
                           z3="0.09848"
                           zFract="0.01359747"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.20648"
                           xFract="0.99502328"
                           y3="3.43645"
                           yFract="0.47448238"
                           z3="3.74347"
                           zFract="0.51687368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12185"
                           xFract="0.98333813"
                           y3="5.42571"
                           yFract="0.74914629"
                           z3="5.40606"
                           zFract="0.74643315"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8486"
                           xFract="0.25524251"
                           y3="3.76242"
                           yFract="0.51949017"
                           z3="5.54883"
                           zFract="0.76614589"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49762"
                           xFract="0.2067815"
                           y3="5.36155"
                           yFract="0.7402875"
                           z3="3.5085"
                           zFract="0.48443057"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68456"
                           xFract="0.50873977"
                           y3="7.15371"
                           yFract="0.98773715"
                           z3="7.14948"
                           zFract="0.9871531"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.72577"
                           xFract="0.51442978"
                           y3="1.84736"
                           yFract="0.2550713"
                           z3="1.67672"
                           zFract="0.23151045"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44573"
                           xFract="0.75191052"
                           y3="7.16012"
                           yFract="0.9886222"
                           z3="1.81858"
                           zFract="0.25109755"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38531"
                           xFract="0.74356813"
                           y3="1.98574"
                           yFract="0.2741779"
                           z3="7.20833"
                           zFract="0.99527872"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5727"
                           xFract="0.49329488"
                           y3="0.04943"
                           yFract="0.00682497"
                           z3="3.69098"
                           zFract="0.5096262"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.52033"
                           xFract="0.48606397"
                           y3="1.90852"
                           yFract="0.26351587"
                           z3="5.5469"
                           zFract="0.76587941"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.50752"
                           xFract="0.76044208"
                           y3="7.21015"
                           yFract="0.99553001"
                           z3="5.38912"
                           zFract="0.74409419"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41991"
                           xFract="0.74834547"
                           y3="1.77713"
                           yFract="0.2453744"
                           z3="3.61895"
                           zFract="0.49968077"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70392"
                           xFract="0.51141287"
                           y3="3.82495"
                           yFract="0.5281239"
                           z3="0.14732"
                           zFract="0.02034098"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64501"
                           xFract="0.50327897"
                           y3="5.49175"
                           yFract="0.75826466"
                           z3="1.91596"
                           zFract="0.26454313"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49945"
                           xFract="0.75932783"
                           y3="3.57598"
                           yFract="0.49374776"
                           z3="1.92947"
                           zFract="0.26640851"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47102"
                           xFract="0.7554024"
                           y3="5.31493"
                           yFract="0.73385052"
                           z3="0.00265"
                           zFract="0.00036589"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.55559"
                           xFract="0.49093244"
                           y3="3.50467"
                           yFract="0.48390174"
                           z3="3.63737"
                           zFract="0.50222409"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45307"
                           xFract="0.47677716"
                           y3="5.43422"
                           yFract="0.7503213"
                           z3="5.3157"
                           zFract="0.73395684"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42309"
                           xFract="0.74878454"
                           y3="3.52788"
                           yFract="0.48710643"
                           z3="5.43143"
                           zFract="0.74993607"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34996"
                           xFract="0.73868723"
                           y3="5.52797"
                           yFract="0.76326568"
                           z3="3.64734"
                           zFract="0.50360068"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a28" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;;;s2s4s8;s1s11;;s9s13;s8;s7s11s15;s7;s3s4s11;s10;s9;s3s8;s8s15s20s21;s14s17;s13s18s21;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s10s19s25s26s27;s8s11s15s18s22s24s26s27;s7s15s16s17s29;s9s13s14s20s22s24s29;s14s19s23s26s27s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.941">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1098"
                           xFract="0.01516046"
                           y3="7.18135"
                           yFract="0.9915535"
                           z3="0.04707"
                           zFract="0.00649912"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03607"
                           xFract="0.00498031"
                           y3="1.81321"
                           yFract="0.25035609"
                           z3="1.73064"
                           zFract="0.23895537"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80238"
                           xFract="0.24886076"
                           y3="0.10943"
                           yFract="0.01510937"
                           z3="1.83963"
                           zFract="0.25400399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77436"
                           xFract="0.24499194"
                           y3="1.75781"
                           yFract="0.24270682"
                           z3="0.03062"
                           zFract="0.00422781"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01393"
                           xFract="0.00192336"
                           y3="0.13559"
                           yFract="0.01872137"
                           z3="3.5477"
                           zFract="0.48984304"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.15649"
                           xFract="0.02160711"
                           y3="1.67081"
                           yFract="0.23069444"
                           z3="5.40422"
                           zFract="0.74617909"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92975"
                           xFract="0.26644717"
                           y3="7.18562"
                           yFract="0.99214307"
                           z3="5.41786"
                           zFract="0.74806242"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87508"
                           xFract="0.25889869"
                           y3="1.91815"
                           yFract="0.26484552"
                           z3="3.67723"
                           zFract="0.50772769"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18401"
                           xFract="0.99192077"
                           y3="3.55443"
                           yFract="0.49077228"
                           z3="7.21157"
                           zFract="0.99572608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23968"
                           xFract="0.99960732"
                           y3="5.3482"
                           yFract="0.73844422"
                           z3="1.68965"
                           zFract="0.23329574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83026"
                           xFract="0.25271024"
                           y3="3.57251"
                           yFract="0.49326865"
                           z3="1.65109"
                           zFract="0.22797163"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.90184"
                           xFract="0.26259354"
                           y3="5.57496"
                           yFract="0.76975375"
                           z3="0.10717"
                           zFract="0.01479733"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.21656"
                           xFract="0.99641506"
                           y3="3.44067"
                           yFract="0.47506505"
                           z3="3.73894"
                           zFract="0.5162482"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.12765"
                           xFract="0.98413895"
                           y3="5.4242"
                           yFract="0.7489378"
                           z3="5.39853"
                           zFract="0.74539346"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84718"
                           xFract="0.25504645"
                           y3="3.77997"
                           yFract="0.52191336"
                           z3="5.54317"
                           zFract="0.7653644"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4951"
                           xFract="0.20643356"
                           y3="5.35195"
                           yFract="0.738962"
                           z3="3.51798"
                           zFract="0.4857395"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68275"
                           xFract="0.50848986"
                           y3="7.15429"
                           yFract="0.98781723"
                           z3="7.15142"
                           zFract="0.98742096"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71942"
                           xFract="0.51355301"
                           y3="1.84648"
                           yFract="0.25494979"
                           z3="1.67677"
                           zFract="0.23151735"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44526"
                           xFract="0.75184563"
                           y3="7.16545"
                           yFract="0.98935813"
                           z3="1.81454"
                           zFract="0.25053973"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38479"
                           xFract="0.74349633"
                           y3="1.99183"
                           yFract="0.27501876"
                           z3="7.21425"
                           zFract="0.99609611"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57134"
                           xFract="0.4931071"
                           y3="0.04579"
                           yFract="0.00632238"
                           z3="3.68904"
                           zFract="0.50935834"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.53391"
                           xFract="0.48793901"
                           y3="1.90479"
                           yFract="0.26300085"
                           z3="5.54161"
                           zFract="0.765149"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.5028"
                           xFract="0.75979037"
                           y3="7.19536"
                           yFract="0.99348791"
                           z3="5.38341"
                           zFract="0.74330579"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41562"
                           xFract="0.74775313"
                           y3="1.77702"
                           yFract="0.24535921"
                           z3="3.61827"
                           zFract="0.49958688"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71676"
                           xFract="0.51318573"
                           y3="3.82135"
                           yFract="0.52762683"
                           z3="0.14585"
                           zFract="0.02013801"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64275"
                           xFract="0.50296692"
                           y3="5.50239"
                           yFract="0.75973376"
                           z3="1.91074"
                           zFract="0.26382239"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48724"
                           xFract="0.75764195"
                           y3="3.56868"
                           yFract="0.49273982"
                           z3="1.92438"
                           zFract="0.26570571"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45997"
                           xFract="0.75387669"
                           y3="5.31746"
                           yFract="0.73419985"
                           z3="7.23342"
                           zFract="0.99874298"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56137"
                           xFract="0.49173051"
                           y3="3.5195"
                           yFract="0.48594937"
                           z3="3.63708"
                           zFract="0.50218405"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45273"
                           xFract="0.47673021"
                           y3="5.44797"
                           yFract="0.75221981"
                           z3="5.30379"
                           zFract="0.73231238"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41838"
                           xFract="0.74813421"
                           y3="3.53093"
                           yFract="0.48752755"
                           z3="5.43346"
                           zFract="0.75021636"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34515"
                           xFract="0.7380231"
                           y3="5.51478"
                           yFract="0.76144449"
                           z3="3.64929"
                           zFract="0.50386992"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a19" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;;;s2s4s8;s1s11;;s9s13;s8;s7s11s15;s7;s3s4s11;s10;s9;s3s8;s8s15s20s21;s14s17;s13s18s21;s11s12s18;s11s12s16s19s25;s10s13s18s24s25s26;s9s14s17s23;s8s11s15s18s22s24s26s27;s7s15s16s17s29;s9s13s14s20s22s24s28s29;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.942">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10784"
                           xFract="0.01488984"
                           y3="7.18377"
                           yFract="0.99188763"
                           z3="0.0546"
                           zFract="0.00753881"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03401"
                           xFract="0.00469588"
                           y3="1.82648"
                           yFract="0.25218833"
                           z3="1.73745"
                           zFract="0.23989565"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80752"
                           xFract="0.24957045"
                           y3="0.09608"
                           yFract="0.01326609"
                           z3="1.82945"
                           zFract="0.2525984"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77153"
                           xFract="0.24460119"
                           y3="1.75644"
                           yFract="0.24251766"
                           z3="0.0380"
                           zFract="0.00524679"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01484"
                           xFract="0.00204901"
                           y3="0.13073"
                           yFract="0.01805034"
                           z3="3.54179"
                           zFract="0.48902703"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.16214"
                           xFract="0.02238722"
                           y3="1.67326"
                           yFract="0.23103272"
                           z3="5.40296"
                           zFract="0.74600512"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92595"
                           xFract="0.26592249"
                           y3="7.18136"
                           yFract="0.99155488"
                           z3="5.42004"
                           zFract="0.74836342"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87572"
                           xFract="0.25898706"
                           y3="1.91789"
                           yFract="0.26480962"
                           z3="3.68694"
                           zFract="0.50906839"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.18666"
                           xFract="0.99228667"
                           y3="3.5522"
                           yFract="0.49046437"
                           z3="7.21906"
                           zFract="0.99676025"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00655"
                           xFract="0.00090438"
                           y3="5.33639"
                           yFract="0.73681357"
                           z3="1.69486"
                           zFract="0.2340151"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82639"
                           xFract="0.2521759"
                           y3="3.57285"
                           yFract="0.49331559"
                           z3="1.66422"
                           zFract="0.22978453"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89928"
                           xFract="0.26224007"
                           y3="5.57392"
                           yFract="0.76961015"
                           z3="0.1154"
                           zFract="0.01593367"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22662"
                           xFract="0.99780408"
                           y3="3.44576"
                           yFract="0.47576784"
                           z3="3.73386"
                           zFract="0.51554679"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.13428"
                           xFract="0.98505438"
                           y3="5.42258"
                           yFract="0.74871412"
                           z3="5.39132"
                           zFract="0.74439795"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84493"
                           xFract="0.25473578"
                           y3="3.79639"
                           yFract="0.52418052"
                           z3="5.53759"
                           zFract="0.76459395"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.4942"
                           xFract="0.20630929"
                           y3="5.34266"
                           yFract="0.7376793"
                           z3="3.52775"
                           zFract="0.48708848"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6816"
                           xFract="0.50833107"
                           y3="7.15565"
                           yFract="0.98800501"
                           z3="7.15391"
                           zFract="0.98776476"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.71239"
                           xFract="0.51258235"
                           y3="1.84492"
                           yFract="0.2547344"
                           z3="1.67764"
                           zFract="0.23163748"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44485"
                           xFract="0.75178902"
                           y3="7.17143"
                           yFract="0.99018381"
                           z3="1.81003"
                           zFract="0.24991702"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38474"
                           xFract="0.74348942"
                           y3="1.99586"
                           yFract="0.2755752"
                           z3="7.22015"
                           zFract="0.99691075"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5703"
                           xFract="0.4929635"
                           y3="0.04255"
                           yFract="0.00587502"
                           z3="3.68632"
                           zFract="0.50898278"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.54781"
                           xFract="0.48985823"
                           y3="1.90069"
                           yFract="0.26243475"
                           z3="5.53628"
                           zFract="0.76441307"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49755"
                           xFract="0.75906549"
                           y3="7.18155"
                           yFract="0.99158111"
                           z3="5.37853"
                           zFract="0.74263199"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41102"
                           xFract="0.74711799"
                           y3="1.77661"
                           yFract="0.2453026"
                           z3="3.61776"
                           zFract="0.49951647"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72852"
                           xFract="0.51480948"
                           y3="3.8168"
                           yFract="0.5269986"
                           z3="0.14336"
                           zFract="0.0197942"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63996"
                           xFract="0.5025817"
                           y3="5.51272"
                           yFract="0.76116006"
                           z3="1.90573"
                           zFract="0.26313064"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47498"
                           xFract="0.75594917"
                           y3="3.56215"
                           yFract="0.4918382"
                           z3="1.91934"
                           zFract="0.26500982"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44923"
                           xFract="0.75239378"
                           y3="5.32126"
                           yFract="0.73472452"
                           z3="7.2216"
                           zFract="0.99711095"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.56771"
                           xFract="0.49260589"
                           y3="3.53541"
                           yFract="0.48814612"
                           z3="3.6364"
                           zFract="0.50209016"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45414"
                           xFract="0.4769249"
                           y3="5.46101"
                           yFract="0.75402028"
                           z3="5.29221"
                           zFract="0.73071349"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41344"
                           xFract="0.74745213"
                           y3="3.5348"
                           yFract="0.4880619"
                           z3="5.43473"
                           zFract="0.75039171"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34114"
                           xFract="0.73746942"
                           y3="5.50073"
                           yFract="0.75950456"
                           z3="3.65108"
                           zFract="0.50411707"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;;s1;s2s4s8s10;s1s10s11;;s9s13;s8;s7s10s11s15;s7;s3s4s11;;s9;s3s8;s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s19s25;s13s18s24s25s26;s9s14s17s23;s8s11s15s18s22s24s26s27;s7s15s16s17s23s29;s9s13s14s20s22s24s28s29;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.943">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.1046"
                           xFract="0.01444248"
                           y3="7.18643"
                           yFract="0.99225491"
                           z3="0.06136"
                           zFract="0.00847218"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03137"
                           xFract="0.00433136"
                           y3="1.83951"
                           yFract="0.25398742"
                           z3="1.74474"
                           zFract="0.2409022"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81321"
                           xFract="0.25035609"
                           y3="0.08254"
                           yFract="0.01139658"
                           z3="1.82003"
                           zFract="0.25129775"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76953"
                           xFract="0.24432504"
                           y3="1.75539"
                           yFract="0.24237269"
                           z3="0.04454"
                           zFract="0.00614979"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0158"
                           xFract="0.00218156"
                           y3="0.12501"
                           yFract="0.01726056"
                           z3="3.53608"
                           zFract="0.48823863"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.16679"
                           xFract="0.02302926"
                           y3="1.6762"
                           yFract="0.23143865"
                           z3="5.4026"
                           zFract="0.74595542"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.92054"
                           xFract="0.26517551"
                           y3="7.17777"
                           yFract="0.99105919"
                           z3="5.42218"
                           zFract="0.74865889"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87617"
                           xFract="0.25904919"
                           y3="1.91684"
                           yFract="0.26466464"
                           z3="3.69587"
                           zFract="0.51030138"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.1901"
                           xFract="0.99276164"
                           y3="3.55049"
                           yFract="0.49022827"
                           z3="7.22597"
                           zFract="0.99771433"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01526"
                           xFract="0.002107"
                           y3="5.32499"
                           yFract="0.73523954"
                           z3="1.70056"
                           zFract="0.23480212"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82251"
                           xFract="0.25164017"
                           y3="3.57353"
                           yFract="0.49340948"
                           z3="1.67814"
                           zFract="0.23170652"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89637"
                           xFract="0.26183828"
                           y3="5.5718"
                           yFract="0.76931744"
                           z3="0.12299"
                           zFract="0.01698165"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23642"
                           xFract="0.9991572"
                           y3="3.4516"
                           yFract="0.47657419"
                           z3="3.72832"
                           zFract="0.51478186"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14159"
                           xFract="0.9860637"
                           y3="5.42089"
                           yFract="0.74848078"
                           z3="5.38457"
                           zFract="0.74346595"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84196"
                           xFract="0.2543257"
                           y3="3.81148"
                           yFract="0.52626405"
                           z3="5.5322"
                           zFract="0.76384973"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49497"
                           xFract="0.20641561"
                           y3="5.33386"
                           yFract="0.73646425"
                           z3="3.53765"
                           zFract="0.48845541"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6811"
                           xFract="0.50826204"
                           y3="7.15779"
                           yFract="0.98830049"
                           z3="7.1569"
                           zFract="0.9881776"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.70473"
                           xFract="0.51152471"
                           y3="1.8427"
                           yFract="0.25442788"
                           z3="1.67935"
                           zFract="0.23187358"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44454"
                           xFract="0.75174621"
                           y3="7.17796"
                           yFract="0.99108543"
                           z3="1.80512"
                           zFract="0.24923908"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38518"
                           xFract="0.74355018"
                           y3="1.99778"
                           yFract="0.2758403"
                           z3="7.22595"
                           zFract="0.99771157"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56957"
                           xFract="0.49286271"
                           y3="0.0398"
                           yFract="0.00549532"
                           z3="3.6828"
                           zFract="0.50849676"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.56182"
                           xFract="0.49179264"
                           y3="1.89627"
                           yFract="0.26182447"
                           z3="5.5310"
                           zFract="0.76368404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.49189"
                           xFract="0.75828399"
                           y3="7.16887"
                           yFract="0.98983034"
                           z3="5.3745"
                           zFract="0.74207555"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40621"
                           xFract="0.74645386"
                           y3="1.77594"
                           yFract="0.2452101"
                           z3="3.61747"
                           zFract="0.49947643"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.73887"
                           xFract="0.51623854"
                           y3="3.81137"
                           yFract="0.52624886"
                           z3="0.1399"
                           zFract="0.01931647"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63672"
                           xFract="0.50213434"
                           y3="5.52259"
                           yFract="0.76252284"
                           z3="1.90098"
                           zFract="0.26247479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46285"
                           xFract="0.75427434"
                           y3="3.5565"
                           yFract="0.49105809"
                           z3="1.91443"
                           zFract="0.26433188"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43905"
                           xFract="0.75098819"
                           y3="5.32635"
                           yFract="0.73542732"
                           z3="7.20988"
                           zFract="0.99549273"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.57447"
                           xFract="0.49353927"
                           y3="3.55212"
                           yFract="0.49045333"
                           z3="3.63536"
                           zFract="0.50194656"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.45728"
                           xFract="0.47735845"
                           y3="5.47316"
                           yFract="0.75569788"
                           z3="5.28114"
                           zFract="0.72918502"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40842"
                           xFract="0.746759"
                           y3="3.53941"
                           yFract="0.48869842"
                           z3="5.43524"
                           zFract="0.75046213"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33798"
                           xFract="0.73703311"
                           y3="5.48597"
                           yFract="0.7574666"
                           z3="3.65258"
                           zFract="0.50432418"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;;s1;s2s4s8s10;s1s10s11;;s9s13;s8;s7s10s11s15;s7;s3s4s11;;s9;s3s8;s8s15s20s21;s14s17;s13s18s21s22;s11s12s18;s11s12s19s25;s13s18s24s25s26;s9s14s17s23;s8s11s15s18s22s24s26s27;s7s15s16s17s23s29;s9s13s14s20s22s24s28s29;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.944">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.10009"
                           xFract="0.01381977"
                           y3="7.1893"
                           yFract="0.99265118"
                           z3="0.0673"
                           zFract="0.00929234"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02823"
                           xFract="0.00389781"
                           y3="1.85209"
                           yFract="0.25572439"
                           z3="1.75247"
                           zFract="0.24196951"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81931"
                           xFract="0.25119834"
                           y3="0.06903"
                           yFract="0.00953121"
                           z3="1.81152"
                           zFract="0.25012275"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76837"
                           xFract="0.24416488"
                           y3="1.75472"
                           yFract="0.24228018"
                           z3="0.05015"
                           zFract="0.00692438"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01678"
                           xFract="0.00231687"
                           y3="0.11853"
                           yFract="0.01636584"
                           z3="3.53063"
                           zFract="0.48748613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.17035"
                           xFract="0.02352081"
                           y3="1.67957"
                           yFract="0.23190396"
                           z3="5.40312"
                           zFract="0.74602721"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.9136"
                           xFract="0.26421728"
                           y3="7.17492"
                           yFract="0.99066569"
                           z3="5.42427"
                           zFract="0.74894747"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87652"
                           xFract="0.25909752"
                           y3="1.91504"
                           yFract="0.26441611"
                           z3="3.70392"
                           zFract="0.51141287"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19424"
                           xFract="0.99333326"
                           y3="3.54936"
                           yFract="0.49007225"
                           z3="7.23218"
                           zFract="0.99857177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02307"
                           xFract="0.00318535"
                           y3="5.31412"
                           yFract="0.73373868"
                           z3="1.70667"
                           zFract="0.23564575"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81879"
                           xFract="0.25112654"
                           y3="3.57453"
                           yFract="0.49354755"
                           z3="1.69264"
                           zFract="0.23370858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.89319"
                           xFract="0.2613992"
                           y3="5.56857"
                           yFract="0.76887146"
                           z3="0.12979"
                           zFract="0.01792055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00322"
                           xFract="0.0004446"
                           y3="3.45803"
                           yFract="0.477462"
                           z3="3.72238"
                           zFract="0.51396171"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.14943"
                           xFract="0.98714619"
                           y3="5.41919"
                           yFract="0.74824605"
                           z3="5.37841"
                           zFract="0.74261542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83842"
                           xFract="0.25383692"
                           y3="3.82505"
                           yFract="0.5281377"
                           z3="5.52713"
                           zFract="0.7631497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.49747"
                           xFract="0.20676079"
                           y3="5.32572"
                           yFract="0.73534033"
                           z3="3.54754"
                           zFract="0.48982095"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68119"
                           xFract="0.50827446"
                           y3="7.16069"
                           yFract="0.9887009"
                           z3="7.1603"
                           zFract="0.98864705"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.69648"
                           xFract="0.51038561"
                           y3="1.83985"
                           yFract="0.25403437"
                           z3="1.68188"
                           zFract="0.23222291"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44437"
                           xFract="0.75172274"
                           y3="7.1849"
                           yFract="0.99204366"
                           z3="1.79991"
                           zFract="0.24851971"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38613"
                           xFract="0.74368135"
                           y3="1.99756"
                           yFract="0.27580992"
                           z3="7.23154"
                           zFract="0.9984834"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56911"
                           xFract="0.4927992"
                           y3="0.03759"
                           yFract="0.00519018"
                           z3="3.6785"
                           zFract="0.50790305"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.57573"
                           xFract="0.49371324"
                           y3="1.89159"
                           yFract="0.26117829"
                           z3="5.5258"
                           zFract="0.76296606"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48591"
                           xFract="0.75745831"
                           y3="7.15744"
                           yFract="0.98825216"
                           z3="5.37132"
                           zFract="0.74163648"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40129"
                           xFract="0.74577454"
                           y3="1.77503"
                           yFract="0.24508445"
                           z3="3.61742"
                           zFract="0.49946952"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74757"
                           xFract="0.51743978"
                           y3="3.80511"
                           yFract="0.52538452"
                           z3="0.13558"
                           zFract="0.01871999"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63312"
                           xFract="0.50163727"
                           y3="5.53187"
                           yFract="0.76380417"
                           z3="1.8965"
                           zFract="0.26185623"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45097"
                           xFract="0.75263403"
                           y3="3.55184"
                           yFract="0.49041467"
                           z3="1.90972"
                           zFract="0.26368156"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42967"
                           xFract="0.74969306"
                           y3="5.33266"
                           yFract="0.73629856"
                           z3="7.19839"
                           zFract="0.99390627"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58147"
                           xFract="0.49450578"
                           y3="3.56937"
                           yFract="0.49283509"
                           z3="3.63397"
                           zFract="0.50175464"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.46205"
                           xFract="0.47801706"
                           y3="5.48427"
                           yFract="0.75723187"
                           z3="5.27076"
                           zFract="0.72775182"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40346"
                           xFract="0.74607416"
                           y3="3.54469"
                           yFract="0.48942744"
                           z3="5.43499"
                           zFract="0.75042761"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33572"
                           xFract="0.73672107"
                           y3="5.47069"
                           yFract="0.75535683"
                           z3="3.65368"
                           zFract="0.50447606"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s2s3s5s6;;s1;s2s4s8s10;s1s10s11;s2s6s8;s9;s8s13;s7s10s11s13s15;s7;s3s4s11;;s9;s3s8;s8s15s20s21;s14s17;s18s21s22;s11s12s18;s11s12s19s25;s18s24s25s26;s9s14s17s23;s8s11s15s18s22s24s26s27;s7s15s16s17s23s29;s9s14s20s22s24s28s29;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.945">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.09438"
                           xFract="0.01303137"
                           y3="7.19234"
                           yFract="0.99307092"
                           z3="0.07239"
                           zFract="0.00999513"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02468"
                           xFract="0.00340765"
                           y3="1.86401"
                           yFract="0.25737022"
                           z3="1.76059"
                           zFract="0.24309067"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8257"
                           xFract="0.25208063"
                           y3="0.05576"
                           yFract="0.00769897"
                           z3="1.80404"
                           zFract="0.24908996"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76808"
                           xFract="0.24412484"
                           y3="1.75444"
                           yFract="0.24224152"
                           z3="0.05479"
                           zFract="0.00756504"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01778"
                           xFract="0.00245495"
                           y3="0.11139"
                           yFract="0.01538"
                           z3="3.52548"
                           zFract="0.48677505"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.17275"
                           xFract="0.02385218"
                           y3="1.68332"
                           yFract="0.23242174"
                           z3="5.40446"
                           zFract="0.74621223"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.90524"
                           xFract="0.26306299"
                           y3="7.17282"
                           yFract="0.99037573"
                           z3="5.42632"
                           zFract="0.74923052"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8769"
                           xFract="0.25914999"
                           y3="1.91257"
                           yFract="0.26407507"
                           z3="3.71106"
                           zFract="0.51239872"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.19898"
                           xFract="0.99398773"
                           y3="3.54884"
                           yFract="0.49000045"
                           z3="7.2376"
                           zFract="0.99932013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0298"
                           xFract="0.00411459"
                           y3="5.30391"
                           yFract="0.73232895"
                           z3="1.71312"
                           zFract="0.23653632"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81538"
                           xFract="0.25065571"
                           y3="3.57579"
                           yFract="0.49372153"
                           z3="1.70755"
                           zFract="0.23576725"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8898"
                           xFract="0.26093113"
                           y3="5.56423"
                           yFract="0.76827222"
                           z3="0.13566"
                           zFract="0.01873104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01187"
                           xFract="0.00163893"
                           y3="3.46489"
                           yFract="0.47840918"
                           z3="3.71614"
                           zFract="0.51310013"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.15762"
                           xFract="0.98827702"
                           y3="5.41753"
                           yFract="0.74801685"
                           z3="5.37294"
                           zFract="0.74186016"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83445"
                           xFract="0.25328877"
                           y3="3.83697"
                           yFract="0.52978354"
                           z3="5.52245"
                           zFract="0.76250351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50171"
                           xFract="0.20734622"
                           y3="5.31841"
                           yFract="0.73433101"
                           z3="3.55726"
                           zFract="0.49116303"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6818"
                           xFract="0.50835869"
                           y3="7.16431"
                           yFract="0.98920073"
                           z3="7.16403"
                           zFract="0.98916207"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.68771"
                           xFract="0.5091747"
                           y3="1.83642"
                           yFract="0.25356078"
                           z3="1.68522"
                           zFract="0.23268408"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44435"
                           xFract="0.75171998"
                           y3="7.19214"
                           yFract="0.99304331"
                           z3="1.7945"
                           zFract="0.24777274"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38762"
                           xFract="0.74388708"
                           y3="1.99524"
                           yFract="0.27548959"
                           z3="7.23685"
                           zFract="0.99921657"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56891"
                           xFract="0.49277158"
                           y3="0.03598"
                           yFract="0.00496788"
                           z3="3.67346"
                           zFract="0.50720716"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.58937"
                           xFract="0.49559656"
                           y3="1.88667"
                           yFract="0.26049896"
                           z3="5.52073"
                           zFract="0.76226603"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47973"
                           xFract="0.75660502"
                           y3="7.14736"
                           yFract="0.98686038"
                           z3="5.36895"
                           zFract="0.74130925"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39634"
                           xFract="0.74509108"
                           y3="1.77391"
                           yFract="0.24492981"
                           z3="3.61763"
                           zFract="0.49949852"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75443"
                           xFract="0.51838696"
                           y3="3.79812"
                           yFract="0.52441939"
                           z3="0.13047"
                           zFract="0.01801444"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62927"
                           xFract="0.50110569"
                           y3="5.54044"
                           yFract="0.76498745"
                           z3="1.8923"
                           zFract="0.26127632"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43947"
                           xFract="0.75104618"
                           y3="3.54824"
                           yFract="0.4899176"
                           z3="1.9053"
                           zFract="0.26307127"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42123"
                           xFract="0.74852772"
                           y3="5.34013"
                           yFract="0.73732997"
                           z3="7.18726"
                           zFract="0.99236951"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.58855"
                           xFract="0.49548334"
                           y3="3.58691"
                           yFract="0.4952569"
                           z3="3.63226"
                           zFract="0.50151853"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.46834"
                           xFract="0.47888554"
                           y3="5.49425"
                           yFract="0.75860984"
                           z3="5.26127"
                           zFract="0.7264415"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39868"
                           xFract="0.74541417"
                           y3="3.55055"
                           yFract="0.49023655"
                           z3="5.4340"
                           zFract="0.75029092"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33441"
                           xFract="0.73654019"
                           y3="5.45507"
                           yFract="0.75320013"
                           z3="3.6543"
                           zFract="0.50456167"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s3s5s6;;s1;s2s4s8s10;s1s10s11;s2s6s8;s9;s8s13;s7s10s11s13s15;s7;s3s4s11;;s9;s3s8s18;s8s15s20s21;s14s17;s18s21s22;s11s12s18;s11s12s19s25;s18s24s25;s9s14s17s23;s8s11s15s18s22s24s26s27;s7s15s16s17s23s29;s9s14s20s22s24s28s29;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.946">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.08753"
                           xFract="0.01208557"
                           y3="7.19548"
                           yFract="0.99350447"
                           z3="0.07664"
                           zFract="0.01058195"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02081"
                           xFract="0.00287331"
                           y3="1.87511"
                           yFract="0.25890284"
                           z3="1.76906"
                           zFract="0.24426015"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83221"
                           xFract="0.25297949"
                           y3="0.04292"
                           yFract="0.00592611"
                           z3="1.79768"
                           zFract="0.24821181"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76862"
                           xFract="0.2441994"
                           y3="1.75459"
                           yFract="0.24226223"
                           z3="0.05845"
                           zFract="0.00807039"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01875"
                           xFract="0.00258888"
                           y3="0.10368"
                           yFract="0.01431545"
                           z3="3.52065"
                           zFract="0.48610816"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.17398"
                           xFract="0.02402201"
                           y3="1.68741"
                           yFract="0.23298646"
                           z3="5.40656"
                           zFract="0.74650219"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89562"
                           xFract="0.26173472"
                           y3="7.17147"
                           yFract="0.99018933"
                           z3="5.42833"
                           zFract="0.74950804"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87737"
                           xFract="0.25921488"
                           y3="1.90949"
                           yFract="0.2636498"
                           z3="3.71725"
                           zFract="0.51325339"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20422"
                           xFract="0.99471124"
                           y3="3.54895"
                           yFract="0.49001564"
                           z3="7.24216"
                           zFract="0.99994974"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03534"
                           xFract="0.00487951"
                           y3="5.29446"
                           yFract="0.73102416"
                           z3="1.71983"
                           zFract="0.2374628"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81239"
                           xFract="0.25024287"
                           y3="3.57725"
                           yFract="0.49392311"
                           z3="1.72271"
                           zFract="0.23786045"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88626"
                           xFract="0.26044235"
                           y3="5.55881"
                           yFract="0.76752386"
                           z3="0.14048"
                           zFract="0.01939655"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01968"
                           xFract="0.00271728"
                           y3="3.47203"
                           yFract="0.47939503"
                           z3="3.70968"
                           zFract="0.51220817"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.16599"
                           xFract="0.98943269"
                           y3="5.41595"
                           yFract="0.7477987"
                           z3="5.36826"
                           zFract="0.74121397"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8302"
                           xFract="0.25270196"
                           y3="3.84714"
                           yFract="0.53118775"
                           z3="5.51827"
                           zFract="0.76192637"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.50771"
                           xFract="0.20817466"
                           y3="5.31207"
                           yFract="0.73345563"
                           z3="3.56667"
                           zFract="0.4924623"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68285"
                           xFract="0.50850367"
                           y3="7.16861"
                           yFract="0.98979444"
                           z3="7.16801"
                           zFract="0.9897116"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.67848"
                           xFract="0.50790028"
                           y3="1.83245"
                           yFract="0.25301262"
                           z3="1.68934"
                           zFract="0.23325294"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44449"
                           xFract="0.75173931"
                           y3="7.19958"
                           yFract="0.99407058"
                           z3="1.78898"
                           zFract="0.24701057"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38964"
                           xFract="0.74416598"
                           y3="1.99088"
                           yFract="0.27488759"
                           z3="7.24181"
                           zFract="0.99990142"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56894"
                           xFract="0.49277572"
                           y3="0.03499"
                           yFract="0.00483119"
                           z3="3.66773"
                           zFract="0.506416"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60259"
                           xFract="0.49742189"
                           y3="1.88155"
                           yFract="0.25979203"
                           z3="5.51581"
                           zFract="0.76158671"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47345"
                           xFract="0.75573792"
                           y3="7.13869"
                           yFract="0.98566329"
                           z3="5.36735"
                           zFract="0.74108833"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39148"
                           xFract="0.74442004"
                           y3="1.77262"
                           yFract="0.24475169"
                           z3="3.61809"
                           zFract="0.49956203"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75931"
                           xFract="0.51906076"
                           y3="3.79049"
                           yFract="0.52336589"
                           z3="0.12465"
                           zFract="0.01721085"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62527"
                           xFract="0.5005534"
                           y3="5.54818"
                           yFract="0.76605614"
                           z3="1.88838"
                           zFract="0.26073507"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42846"
                           xFract="0.74952599"
                           y3="3.54573"
                           yFract="0.48957104"
                           z3="1.90119"
                           zFract="0.26250379"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41386"
                           xFract="0.74751012"
                           y3="5.34865"
                           yFract="0.73850635"
                           z3="7.17659"
                           zFract="0.99089627"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59556"
                           xFract="0.49645124"
                           y3="3.60445"
                           yFract="0.49767871"
                           z3="3.63028"
                           zFract="0.50124515"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.47599"
                           xFract="0.4799418"
                           y3="5.50303"
                           yFract="0.75982213"
                           z3="5.25279"
                           zFract="0.72527064"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3942"
                           xFract="0.7447956"
                           y3="3.55689"
                           yFract="0.49111194"
                           z3="5.43235"
                           zFract="0.7500631"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33408"
                           xFract="0.73649463"
                           y3="5.43929"
                           yFract="0.75102133"
                           z3="3.65436"
                           zFract="0.50456995"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s3s5s6;;s1;s2s4s8s10;s1s10s11;s2s6s8s11;s9;s8s13;s7s10s11s13s15;s7;s3s4s11;;s9;s3s8s18;s8s15s20s21;s14s17;s18s21s22;s11s12s18;s11s12s19s25;s18s24s25;s9s14s17s23;s8s11s15s18s22s24s26s27;s7s15s16s17s23s29;s9s14s20s22s24s28s29;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.947">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07967"
                           xFract="0.01100031"
                           y3="7.19871"
                           yFract="0.99395045"
                           z3="0.08007"
                           zFract="0.01105554"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0167"
                           xFract="0.00230583"
                           y3="1.88525"
                           yFract="0.2603029"
                           z3="1.77779"
                           zFract="0.24546553"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83871"
                           xFract="0.25387696"
                           y3="0.03067"
                           yFract="0.00423471"
                           z3="1.79249"
                           zFract="0.24749521"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.76996"
                           xFract="0.24438442"
                           y3="1.75517"
                           yFract="0.24234231"
                           z3="0.06113"
                           zFract="0.00844043"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01969"
                           xFract="0.00271867"
                           y3="0.09552"
                           yFract="0.01318877"
                           z3="3.51617"
                           zFract="0.48548959"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.17399"
                           xFract="0.02402339"
                           y3="1.6918"
                           yFract="0.2335926"
                           z3="5.40936"
                           zFract="0.74688879"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88492"
                           xFract="0.26025734"
                           y3="7.17084"
                           yFract="0.99010235"
                           z3="5.43029"
                           zFract="0.74977867"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87801"
                           xFract="0.25930325"
                           y3="1.90588"
                           yFract="0.26315135"
                           z3="3.72248"
                           zFract="0.51397551"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20985"
                           xFract="0.99548859"
                           y3="3.5497"
                           yFract="0.49011919"
                           z3="0.00331"
                           zFract="0.00045702"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0396"
                           xFract="0.00546771"
                           y3="5.28587"
                           yFract="0.72983811"
                           z3="1.72673"
                           zFract="0.2384155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80994"
                           xFract="0.24990459"
                           y3="3.57887"
                           yFract="0.49414679"
                           z3="1.73796"
                           zFract="0.23996607"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.88262"
                           xFract="0.25993977"
                           y3="5.55236"
                           yFract="0.76663329"
                           z3="0.14416"
                           zFract="0.01990466"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02651"
                           xFract="0.00366033"
                           y3="3.4793"
                           yFract="0.48039882"
                           z3="3.70309"
                           zFract="0.51129827"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.17435"
                           xFract="0.99058698"
                           y3="5.41454"
                           yFract="0.74760401"
                           z3="5.36445"
                           zFract="0.74068791"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82581"
                           xFract="0.25209582"
                           y3="3.85548"
                           yFract="0.53233928"
                           z3="5.51464"
                           zFract="0.76142516"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.51544"
                           xFract="0.20924197"
                           y3="5.30684"
                           yFract="0.73273351"
                           z3="3.5756"
                           zFract="0.49369529"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68425"
                           xFract="0.50869697"
                           y3="7.17352"
                           yFract="0.99047238"
                           z3="7.17214"
                           zFract="0.99028184"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66888"
                           xFract="0.50657478"
                           y3="1.82803"
                           yFract="0.25240234"
                           z3="1.6942"
                           zFract="0.23392397"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4448"
                           xFract="0.75178211"
                           y3="7.20711"
                           yFract="0.99511027"
                           z3="1.78344"
                           zFract="0.24624565"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39219"
                           xFract="0.74451807"
                           y3="1.9846"
                           yFract="0.27402049"
                           z3="0.00383"
                           zFract="0.00052882"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56917"
                           xFract="0.49280748"
                           y3="0.03462"
                           yFract="0.0047801"
                           z3="3.66138"
                           zFract="0.50553923"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61525"
                           xFract="0.4991699"
                           y3="1.87627"
                           yFract="0.259063"
                           z3="5.51106"
                           zFract="0.76093086"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46719"
                           xFract="0.75487358"
                           y3="7.13147"
                           yFract="0.9846664"
                           z3="5.36644"
                           zFract="0.74096268"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38677"
                           xFract="0.74376971"
                           y3="1.7712"
                           yFract="0.24455563"
                           z3="3.61881"
                           zFract="0.49966144"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76218"
                           xFract="0.51945703"
                           y3="3.78232"
                           yFract="0.52223783"
                           z3="0.11822"
                           zFract="0.01632304"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62123"
                           xFract="0.49999558"
                           y3="5.55502"
                           yFract="0.76700056"
                           z3="1.88474"
                           zFract="0.26023248"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41804"
                           xFract="0.74808727"
                           y3="3.54433"
                           yFract="0.48937774"
                           z3="1.89742"
                           zFract="0.26198325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40761"
                           xFract="0.74664716"
                           y3="5.35808"
                           yFract="0.73980839"
                           z3="7.16651"
                           zFract="0.98950449"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60233"
                           xFract="0.49738599"
                           y3="3.62177"
                           yFract="0.50007014"
                           z3="3.62805"
                           zFract="0.50093724"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.4848"
                           xFract="0.48115823"
                           y3="5.51061"
                           yFract="0.76086872"
                           z3="5.24549"
                           zFract="0.7242627"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39011"
                           xFract="0.74423088"
                           y3="3.56359"
                           yFract="0.49203703"
                           z3="5.4301"
                           zFract="0.74975243"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33477"
                           xFract="0.7365899"
                           y3="5.42357"
                           yFract="0.74885081"
                           z3="3.65379"
                           zFract="0.50449125"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s5s6;;s1;s2s4s8s10;s1s10s11;s2s6s8s10s11;;s8s13;s7s10s11s13s15;s7;s3s4s11;;s9s18;s3s8s18;s8s15s21;s14s17;s18s21s22;s11s12s18s20;s11s12s19s25;s9s18s20s24s25;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s14s22s24s28s29;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.948">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.07091"
                           xFract="0.00979079"
                           y3="7.20199"
                           yFract="0.99440333"
                           z3="0.08272"
                           zFract="0.01142143"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01242"
                           xFract="0.00171487"
                           y3="1.89434"
                           yFract="0.26155799"
                           z3="1.78673"
                           zFract="0.24669991"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84505"
                           xFract="0.25475235"
                           y3="0.01915"
                           yFract="0.00264411"
                           z3="1.78848"
                           zFract="0.24694154"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77203"
                           xFract="0.24467023"
                           y3="1.75616"
                           yFract="0.242479"
                           z3="0.06286"
                           zFract="0.00867929"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02056"
                           xFract="0.00283879"
                           y3="0.08698"
                           yFract="0.01200963"
                           z3="3.51208"
                           zFract="0.48492487"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.17279"
                           xFract="0.0238577"
                           y3="1.69646"
                           yFract="0.23423602"
                           z3="5.41277"
                           zFract="0.74735962"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.87333"
                           xFract="0.25865706"
                           y3="7.17087"
                           yFract="0.99010649"
                           z3="5.43222"
                           zFract="0.75004515"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87886"
                           xFract="0.25942061"
                           y3="1.90182"
                           yFract="0.26259078"
                           z3="3.72677"
                           zFract="0.51456785"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21577"
                           xFract="0.99630598"
                           y3="3.55107"
                           yFract="0.49030835"
                           z3="0.00606"
                           zFract="0.00083672"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04251"
                           xFract="0.0058695"
                           y3="5.2782"
                           yFract="0.72877908"
                           z3="1.73378"
                           zFract="0.23938892"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8081"
                           xFract="0.24965054"
                           y3="3.58058"
                           yFract="0.4943829"
                           z3="1.75314"
                           zFract="0.24206202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87893"
                           xFract="0.25943028"
                           y3="5.54496"
                           yFract="0.76561155"
                           z3="0.14663"
                           zFract="0.0202457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03227"
                           xFract="0.00445563"
                           y3="3.48658"
                           yFract="0.481404"
                           z3="3.69646"
                           zFract="0.51038284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.18257"
                           xFract="0.99172195"
                           y3="5.41333"
                           yFract="0.74743694"
                           z3="5.36156"
                           zFract="0.74028888"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82143"
                           xFract="0.25149105"
                           y3="3.86194"
                           yFract="0.53323123"
                           z3="5.51163"
                           zFract="0.76100956"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.52486"
                           xFract="0.21054262"
                           y3="5.30283"
                           yFract="0.73217983"
                           z3="3.58396"
                           zFract="0.49484959"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68588"
                           xFract="0.50892203"
                           y3="7.17898"
                           yFract="0.99122626"
                           z3="7.17635"
                           zFract="0.99086313"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65897"
                           xFract="0.50520647"
                           y3="1.82323"
                           yFract="0.25173959"
                           z3="1.69974"
                           zFract="0.2346889"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44527"
                           xFract="0.75184701"
                           y3="7.21464"
                           yFract="0.99614996"
                           z3="1.77796"
                           zFract="0.245489"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39527"
                           xFract="0.74494334"
                           y3="1.97653"
                           yFract="0.27290624"
                           z3="0.00793"
                           zFract="0.00109492"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.56956"
                           xFract="0.49286133"
                           y3="0.03487"
                           yFract="0.00481462"
                           z3="3.65447"
                           zFract="0.50458514"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62726"
                           xFract="0.50082816"
                           y3="1.87087"
                           yFract="0.2583174"
                           z3="5.50649"
                           zFract="0.76029986"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46105"
                           xFract="0.75402581"
                           y3="7.12569"
                           yFract="0.98386833"
                           z3="5.36613"
                           zFract="0.74091988"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3823"
                           xFract="0.74315253"
                           y3="1.7697"
                           yFract="0.24434852"
                           z3="3.61976"
                           zFract="0.49979261"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76303"
                           xFract="0.51957439"
                           y3="3.77372"
                           yFract="0.5210504"
                           z3="0.11125"
                           zFract="0.01536067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61728"
                           xFract="0.49945019"
                           y3="5.56086"
                           yFract="0.76780691"
                           z3="1.88136"
                           zFract="0.25976579"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40825"
                           xFract="0.74673553"
                           y3="3.54401"
                           yFract="0.48933355"
                           z3="1.89397"
                           zFract="0.2615069"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40251"
                           xFract="0.74594299"
                           y3="5.36826"
                           yFract="0.74121397"
                           z3="7.15708"
                           zFract="0.98820246"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60872"
                           xFract="0.49826828"
                           y3="3.63861"
                           yFract="0.5023953"
                           z3="3.62563"
                           zFract="0.5006031"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.49459"
                           xFract="0.48250996"
                           y3="5.5170"
                           yFract="0.76175101"
                           z3="5.23945"
                           zFract="0.72342874"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.3865"
                           xFract="0.74373243"
                           y3="3.57057"
                           yFract="0.49300078"
                           z3="5.42735"
                           zFract="0.74937273"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33651"
                           xFract="0.73683014"
                           y3="5.40808"
                           yFract="0.74671206"
                           z3="3.65257"
                           zFract="0.5043228"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s5s6;;s1;s2s4s8s10;s1s10s11;s2s6s8s10s11;;s8s13;s7s10s11s13s15;s7;s3s4s11;;s9s18;s3s8s18;s8s15s21;s14s17;s18s21s22;s11s12s18s20;s11s12s19s25;s9s18s20s24s25;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s14s22s24s28s29;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.949">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0614"
                           xFract="0.00847771"
                           y3="7.20527"
                           yFract="0.99485621"
                           z3="0.08463"
                           zFract="0.01168515"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00806"
                           xFract="0.00111287"
                           y3="1.90229"
                           yFract="0.26265567"
                           z3="1.79578"
                           zFract="0.24794947"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85108"
                           xFract="0.25558493"
                           y3="0.00848"
                           yFract="0.00117086"
                           z3="1.78564"
                           zFract="0.24654941"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77478"
                           xFract="0.24504993"
                           y3="1.75757"
                           yFract="0.24267369"
                           z3="0.06371"
                           zFract="0.00879666"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02136"
                           xFract="0.00294925"
                           y3="0.07817"
                           yFract="0.0107932"
                           z3="3.50838"
                           zFract="0.484414"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.17039"
                           xFract="0.02352633"
                           y3="1.70138"
                           yFract="0.23491534"
                           z3="5.4167"
                           zFract="0.74790225"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86106"
                           xFract="0.2569629"
                           y3="7.17149"
                           yFract="0.99019209"
                           z3="5.4341"
                           zFract="0.75030473"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87993"
                           xFract="0.25956835"
                           y3="1.89739"
                           yFract="0.26197911"
                           z3="3.73015"
                           zFract="0.51503454"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22186"
                           xFract="0.99714685"
                           y3="3.55302"
                           yFract="0.49057759"
                           z3="0.00791"
                           zFract="0.00109216"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04407"
                           xFract="0.0060849"
                           y3="5.27151"
                           yFract="0.72785537"
                           z3="1.74093"
                           zFract="0.24037615"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80695"
                           xFract="0.24949175"
                           y3="3.58232"
                           yFract="0.49462315"
                           z3="1.76812"
                           zFract="0.24413036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8752"
                           xFract="0.25891526"
                           y3="5.53668"
                           yFract="0.7644683"
                           z3="0.14787"
                           zFract="0.02041692"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03688"
                           xFract="0.00509215"
                           y3="3.49376"
                           yFract="0.48239536"
                           z3="3.68988"
                           zFract="0.50947432"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19048"
                           xFract="0.99281411"
                           y3="5.41239"
                           yFract="0.74730715"
                           z3="5.3596"
                           zFract="0.74001826"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8172"
                           xFract="0.250907"
                           y3="3.86651"
                           yFract="0.53386223"
                           z3="5.50926"
                           zFract="0.76068233"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.53592"
                           xFract="0.21206971"
                           y3="5.30012"
                           yFract="0.73180565"
                           z3="3.59164"
                           zFract="0.49590999"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68764"
                           xFract="0.50916504"
                           y3="7.18493"
                           yFract="0.9920478"
                           z3="7.18056"
                           zFract="0.99144442"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64886"
                           xFract="0.50381055"
                           y3="1.81814"
                           yFract="0.25103679"
                           z3="1.70591"
                           zFract="0.23554081"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44589"
                           xFract="0.75193261"
                           y3="7.22209"
                           yFract="0.99717861"
                           z3="1.77263"
                           zFract="0.24475307"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39886"
                           xFract="0.74543902"
                           y3="1.96686"
                           yFract="0.27157107"
                           z3="0.01155"
                           zFract="0.00159475"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5701"
                           xFract="0.49293589"
                           y3="0.03571"
                           yFract="0.0049306"
                           z3="3.64712"
                           zFract="0.5035703"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63851"
                           xFract="0.50238149"
                           y3="1.86539"
                           yFract="0.25756076"
                           z3="5.50211"
                           zFract="0.7596951"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45511"
                           xFract="0.75320565"
                           y3="7.12137"
                           yFract="0.98327185"
                           z3="5.36632"
                           zFract="0.74094611"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37813"
                           xFract="0.74257676"
                           y3="1.76814"
                           yFract="0.24413312"
                           z3="3.62094"
                           zFract="0.49995554"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.76194"
                           xFract="0.51942389"
                           y3="3.76476"
                           yFract="0.51981326"
                           z3="0.10382"
                           zFract="0.01433478"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61351"
                           xFract="0.49892965"
                           y3="5.56565"
                           yFract="0.76846829"
                           z3="1.87822"
                           zFract="0.25933224"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39916"
                           xFract="0.74548044"
                           y3="3.54473"
                           yFract="0.48943297"
                           z3="1.89083"
                           zFract="0.26107335"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39853"
                           xFract="0.74539346"
                           y3="5.37902"
                           yFract="0.74269964"
                           z3="7.1484"
                           zFract="0.98700398"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61461"
                           xFract="0.49908154"
                           y3="3.65478"
                           yFract="0.50462794"
                           z3="3.62303"
                           zFract="0.50024411"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.50512"
                           xFract="0.48396388"
                           y3="5.52223"
                           yFract="0.76247314"
                           z3="5.23476"
                           zFract="0.72278117"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38341"
                           xFract="0.74330579"
                           y3="3.57771"
                           yFract="0.49398663"
                           z3="5.4242"
                           zFract="0.7489378"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33932"
                           xFract="0.73721813"
                           y3="5.39304"
                           yFract="0.74463543"
                           z3="3.65065"
                           zFract="0.5040577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;s5;;s5s6;;s1;s2s4s8s10;s1s10s11;s2s6s8s10s11;;s8s13;s7s10s11s13s15;s7;s3s4s8s11;;s9s18;s3s8s18;s8s21;s14s17;s18s21s22;s11s12s18s20;s11s12s19s25;s9s18s20s24s25;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s29;s14s22s24s28s29;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.950">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05127"
                           xFract="0.00707902"
                           y3="7.20855"
                           yFract="0.99530909"
                           z3="0.08585"
                           zFract="0.0118536"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00368"
                           xFract="0.00050811"
                           y3="1.90906"
                           yFract="0.26359043"
                           z3="1.80488"
                           zFract="0.24920594"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85669"
                           xFract="0.25635952"
                           y3="7.24125"
                           yFract="0.99982409"
                           z3="1.7839"
                           zFract="0.24630916"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77813"
                           xFract="0.24551248"
                           y3="1.75935"
                           yFract="0.24291946"
                           z3="0.06373"
                           zFract="0.00879942"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02206"
                           xFract="0.0030459"
                           y3="0.06916"
                           yFract="0.00954916"
                           z3="3.50509"
                           zFract="0.48395974"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.16683"
                           xFract="0.02303479"
                           y3="1.70653"
                           yFract="0.23562642"
                           z3="5.42105"
                           zFract="0.74850287"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84832"
                           xFract="0.25520385"
                           y3="7.1726"
                           yFract="0.99034535"
                           z3="5.43594"
                           zFract="0.75055878"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88122"
                           xFract="0.25974646"
                           y3="1.89265"
                           yFract="0.26132464"
                           z3="3.73266"
                           zFract="0.5153811"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22805"
                           xFract="0.99800153"
                           y3="3.55553"
                           yFract="0.49092416"
                           z3="0.00888"
                           zFract="0.00122609"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04428"
                           xFract="0.00611389"
                           y3="5.26587"
                           yFract="0.72707664"
                           z3="1.74813"
                           zFract="0.24137027"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80652"
                           xFract="0.24943238"
                           y3="3.58405"
                           yFract="0.49486201"
                           z3="1.78279"
                           zFract="0.2461559"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.87146"
                           xFract="0.25839887"
                           y3="5.52763"
                           yFract="0.76321873"
                           z3="0.14786"
                           zFract="0.02041553"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04032"
                           xFract="0.00556712"
                           y3="3.50075"
                           yFract="0.4833605"
                           z3="3.68343"
                           zFract="0.50858375"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.19798"
                           xFract="0.99384966"
                           y3="5.41175"
                           yFract="0.74721879"
                           z3="5.35858"
                           zFract="0.73987742"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81324"
                           xFract="0.25036023"
                           y3="3.86917"
                           yFract="0.5342295"
                           z3="5.50755"
                           zFract="0.76044622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.54852"
                           xFract="0.21380944"
                           y3="5.29878"
                           yFract="0.73162063"
                           z3="3.59856"
                           zFract="0.49686546"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68942"
                           xFract="0.50941081"
                           y3="7.19128"
                           yFract="0.99292457"
                           z3="7.1847"
                           zFract="0.99201604"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63864"
                           xFract="0.50239944"
                           y3="1.81284"
                           yFract="0.250305"
                           z3="1.71265"
                           zFract="0.23647143"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44665"
                           xFract="0.75203755"
                           y3="7.2294"
                           yFract="0.99818792"
                           z3="1.76752"
                           zFract="0.24404752"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40293"
                           xFract="0.74600098"
                           y3="1.95577"
                           yFract="0.27003984"
                           z3="0.01466"
                           zFract="0.00202416"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57076"
                           xFract="0.49302702"
                           y3="0.03709"
                           yFract="0.00512114"
                           z3="3.63943"
                           zFract="0.50250852"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64895"
                           xFract="0.50382298"
                           y3="1.85984"
                           yFract="0.25679445"
                           z3="5.49791"
                           zFract="0.75911519"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44947"
                           xFract="0.75242692"
                           y3="7.11847"
                           yFract="0.98287144"
                           z3="5.36692"
                           zFract="0.74102896"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37432"
                           xFract="0.7420507"
                           y3="1.76658"
                           yFract="0.24391773"
                           z3="3.62231"
                           zFract="0.5001447"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75901"
                           xFract="0.51901934"
                           y3="3.75555"
                           yFract="0.5185416"
                           z3="0.09599"
                           zFract="0.01325367"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61004"
                           xFract="0.49845054"
                           y3="5.56934"
                           yFract="0.76897778"
                           z3="1.87529"
                           zFract="0.25892769"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39077"
                           xFract="0.74432201"
                           y3="3.54644"
                           yFract="0.48966907"
                           z3="1.88795"
                           zFract="0.2606757"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39563"
                           xFract="0.74499304"
                           y3="5.39017"
                           yFract="0.74423916"
                           z3="7.14053"
                           zFract="0.98591734"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61987"
                           xFract="0.4998078"
                           y3="3.67007"
                           yFract="0.50673909"
                           z3="3.62031"
                           zFract="0.49986855"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.5162"
                           xFract="0.48549373"
                           y3="5.52638"
                           yFract="0.76304614"
                           z3="5.23149"
                           zFract="0.72232967"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38092"
                           xFract="0.74296198"
                           y3="3.58492"
                           yFract="0.49498214"
                           z3="5.42076"
                           zFract="0.74846283"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34323"
                           xFract="0.737758"
                           y3="5.37863"
                           yFract="0.7426458"
                           z3="3.64803"
                           zFract="0.50369595"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;s2;s2;s5;;s5s6;;s1s3;s2s4s8s10;s1s3s10s11;s2s6s8s10s11;;s8s13;s3s7s10s11s13s15;s7;s4s8s11;;s9s18;s8s18;s8s21;s14s17;s18s21s22;s11s12s18s20;s3s11s12s19s25;s9s18s20s24s25;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s14s22s24s28s29;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.951">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0407"
                           xFract="0.00561959"
                           y3="7.21181"
                           yFract="0.99575921"
                           z3="0.08644"
                           zFract="0.01193507"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.24187"
                           xFract="0.9999097"
                           y3="1.91462"
                           yFract="0.26435812"
                           z3="1.81393"
                           zFract="0.2504555"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86173"
                           xFract="0.25705541"
                           y3="7.23249"
                           yFract="0.99861457"
                           z3="1.7832"
                           zFract="0.24621251"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78199"
                           xFract="0.24604544"
                           y3="1.7615"
                           yFract="0.24321632"
                           z3="0.06298"
                           zFract="0.00869586"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02264"
                           xFract="0.00312598"
                           y3="0.06004"
                           yFract="0.00828993"
                           z3="3.50222"
                           zFract="0.48356346"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.16214"
                           xFract="0.02238722"
                           y3="1.71188"
                           yFract="0.23636511"
                           z3="5.42574"
                           zFract="0.74915043"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83529"
                           xFract="0.25340475"
                           y3="7.17414"
                           yFract="0.99055799"
                           z3="5.43773"
                           zFract="0.75080593"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88272"
                           xFract="0.25995357"
                           y3="1.88768"
                           yFract="0.26063842"
                           z3="3.73437"
                           zFract="0.51561721"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23422"
                           xFract="0.99885344"
                           y3="3.55854"
                           yFract="0.49133976"
                           z3="0.00902"
                           zFract="0.00124542"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04319"
                           xFract="0.00596339"
                           y3="5.26128"
                           yFract="0.72644288"
                           z3="1.75536"
                           zFract="0.24236854"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80683"
                           xFract="0.24947518"
                           y3="3.58572"
                           yFract="0.49509259"
                           z3="1.79702"
                           zFract="0.24812068"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86771"
                           xFract="0.25788109"
                           y3="5.51792"
                           yFract="0.76187804"
                           z3="0.14663"
                           zFract="0.0202457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04258"
                           xFract="0.00587917"
                           y3="3.50747"
                           yFract="0.48428835"
                           z3="3.6772"
                           zFract="0.50772355"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.20495"
                           xFract="0.99481203"
                           y3="5.41144"
                           yFract="0.74717598"
                           z3="5.35849"
                           zFract="0.739865"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80965"
                           xFract="0.24986455"
                           y3="3.86994"
                           yFract="0.53433582"
                           z3="5.50649"
                           zFract="0.76029986"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.56254"
                           xFract="0.21574523"
                           y3="5.29883"
                           yFract="0.73162754"
                           z3="3.60466"
                           zFract="0.49770771"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69114"
                           xFract="0.50964829"
                           y3="7.19798"
                           yFract="0.99384966"
                           z3="7.18872"
                           zFract="0.9925711"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62841"
                           xFract="0.50098695"
                           y3="1.80744"
                           yFract="0.24955941"
                           z3="1.7199"
                           zFract="0.23747246"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44753"
                           xFract="0.75215905"
                           y3="7.23649"
                           yFract="0.99916687"
                           z3="1.7627"
                           zFract="0.243382"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40744"
                           xFract="0.74662369"
                           y3="1.94346"
                           yFract="0.26834015"
                           z3="0.01728"
                           zFract="0.00238591"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57153"
                           xFract="0.49313333"
                           y3="0.03894"
                           yFract="0.00537658"
                           z3="3.63149"
                           zFract="0.50141221"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65854"
                           xFract="0.5051471"
                           y3="1.85427"
                           yFract="0.25602539"
                           z3="5.49391"
                           zFract="0.7585629"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4442"
                           xFract="0.75169927"
                           y3="7.11696"
                           yFract="0.98266295"
                           z3="5.36783"
                           zFract="0.7411546"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37091"
                           xFract="0.74157987"
                           y3="1.76504"
                           yFract="0.2437051"
                           z3="3.62386"
                           zFract="0.50035871"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.75438"
                           xFract="0.51838006"
                           y3="3.74617"
                           yFract="0.51724647"
                           z3="0.08784"
                           zFract="0.01212837"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60694"
                           xFract="0.49802251"
                           y3="5.57189"
                           yFract="0.76932986"
                           z3="1.87254"
                           zFract="0.25854799"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38308"
                           xFract="0.74326022"
                           y3="3.54905"
                           yFract="0.49002944"
                           z3="1.88525"
                           zFract="0.2603029"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39372"
                           xFract="0.74472932"
                           y3="5.40151"
                           yFract="0.74580492"
                           z3="7.13353"
                           zFract="0.98495083"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62441"
                           xFract="0.50043466"
                           y3="3.68431"
                           yFract="0.50870525"
                           z3="3.6175"
                           zFract="0.49948057"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.52762"
                           xFract="0.48707053"
                           y3="5.52953"
                           yFract="0.76348107"
                           z3="5.22967"
                           zFract="0.72207838"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37904"
                           xFract="0.74270241"
                           y3="3.59209"
                           yFract="0.49597212"
                           z3="5.41714"
                           zFract="0.747963"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34825"
                           xFract="0.73845113"
                           y3="5.36501"
                           yFract="0.74076524"
                           z3="3.64471"
                           zFract="0.50323755"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a32" order="S"/>
                     <bond atomRefs2="a19 a26" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s5;;s5s6;s2;s1s3;s4s8s10;s1s3s10s11;s6s8s10s11;;s8s13;s3s7s10s11s13s15;s7;s4s8s11;;s2s9s18;s8s18;s8s21;s14s17;s2s18s21s22;s11s12s18s20;s3s11s12s19s25;s2s9s18s20s24s25;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s14s22s24s28s29s30;s14s19s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.952">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.02983"
                           xFract="0.00411873"
                           y3="7.2150"
                           yFract="0.99619967"
                           z3="0.08645"
                           zFract="0.01193645"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23764"
                           xFract="0.99932565"
                           y3="1.91897"
                           yFract="0.26495874"
                           z3="1.82285"
                           zFract="0.25168712"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8661"
                           xFract="0.25765879"
                           y3="7.22475"
                           yFract="0.99754588"
                           z3="1.78343"
                           zFract="0.24624427"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78629"
                           xFract="0.24663916"
                           y3="1.76398"
                           yFract="0.24355874"
                           z3="0.06153"
                           zFract="0.00849566"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02311"
                           xFract="0.00319088"
                           y3="0.05086"
                           yFract="0.00702241"
                           z3="3.49979"
                           zFract="0.48322795"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.15637"
                           xFract="0.02159054"
                           y3="1.71743"
                           yFract="0.23713142"
                           z3="5.43067"
                           zFract="0.74983114"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.82216"
                           xFract="0.25159185"
                           y3="7.17602"
                           yFract="0.99081757"
                           z3="5.43947"
                           zFract="0.75104618"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88439"
                           xFract="0.26018416"
                           y3="1.88254"
                           yFract="0.25992872"
                           z3="3.73533"
                           zFract="0.51574976"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.24029"
                           xFract="0.99969154"
                           y3="3.56198"
                           yFract="0.49181473"
                           z3="0.00841"
                           zFract="0.0011612"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04085"
                           xFract="0.0056403"
                           y3="5.25778"
                           yFract="0.72595962"
                           z3="1.76258"
                           zFract="0.24336543"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80788"
                           xFract="0.24962016"
                           y3="3.58728"
                           yFract="0.49530799"
                           z3="1.81073"
                           zFract="0.25001367"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86396"
                           xFract="0.25736332"
                           y3="5.50769"
                           yFract="0.76046555"
                           z3="0.14423"
                           zFract="0.01991433"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04369"
                           xFract="0.00603243"
                           y3="3.5139"
                           yFract="0.48517616"
                           z3="3.67125"
                           zFract="0.50690201"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21133"
                           xFract="0.99569294"
                           y3="5.41149"
                           yFract="0.74718289"
                           z3="5.35929"
                           zFract="0.73997546"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80652"
                           xFract="0.24943238"
                           y3="3.86885"
                           yFract="0.53418532"
                           z3="5.50604"
                           zFract="0.76023773"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.57786"
                           xFract="0.21786051"
                           y3="5.30027"
                           yFract="0.73182636"
                           z3="3.60991"
                           zFract="0.49843259"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69269"
                           xFract="0.50986231"
                           y3="7.20495"
                           yFract="0.99481203"
                           z3="7.19256"
                           zFract="0.9931013"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61827"
                           xFract="0.49958688"
                           y3="1.80202"
                           yFract="0.24881105"
                           z3="1.72758"
                           zFract="0.23853287"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44851"
                           xFract="0.75229437"
                           y3="0.00078"
                           yFract="0.0001077"
                           z3="1.75824"
                           zFract="0.2427662"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41235"
                           xFract="0.74730163"
                           y3="1.93016"
                           yFract="0.26650378"
                           z3="0.01939"
                           zFract="0.00267724"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57239"
                           xFract="0.49325208"
                           y3="0.04118"
                           yFract="0.00568586"
                           z3="3.62343"
                           zFract="0.50029934"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66724"
                           xFract="0.50634834"
                           y3="1.8487"
                           yFract="0.25525632"
                           z3="5.49009"
                           zFract="0.75803546"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43937"
                           xFract="0.75103237"
                           y3="7.11681"
                           yFract="0.98264224"
                           z3="5.36894"
                           zFract="0.74130786"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36794"
                           xFract="0.74116979"
                           y3="1.76358"
                           yFract="0.24350351"
                           z3="3.62553"
                           zFract="0.5005893"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74821"
                           xFract="0.51752814"
                           y3="3.73669"
                           yFract="0.51593754"
                           z3="0.07944"
                           zFract="0.01096855"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6043"
                           xFract="0.497658"
                           y3="5.5733"
                           yFract="0.76952455"
                           z3="1.86991"
                           zFract="0.25818485"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3761"
                           xFract="0.74229647"
                           y3="3.55246"
                           yFract="0.49050027"
                           z3="1.88268"
                           zFract="0.25994805"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39272"
                           xFract="0.74459125"
                           y3="5.41287"
                           yFract="0.74737343"
                           z3="7.12747"
                           zFract="0.9841141"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62815"
                           xFract="0.50095105"
                           y3="3.69736"
                           yFract="0.51050711"
                           z3="3.61463"
                           zFract="0.4990843"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.53919"
                           xFract="0.48866804"
                           y3="5.53176"
                           yFract="0.76378898"
                           z3="5.22931"
                           zFract="0.72202867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37779"
                           xFract="0.74252981"
                           y3="3.59914"
                           yFract="0.49694554"
                           z3="5.41343"
                           zFract="0.74745075"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.35437"
                           xFract="0.73929613"
                           y3="5.35236"
                           yFract="0.73901861"
                           z3="3.64072"
                           zFract="0.50268663"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s5;;s5s6;s2;s1s3;s4s8s10;s1s3s10s11;s6s8s10s11;;s8s13;s3s7s10s11s13s15;s7;s4s8s11;s2s18;s2s9s18s19;s8s18s19;s8s21;s14s17;s2s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s2s9s18s20s24s25s26;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.953">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01883"
                           xFract="0.00259992"
                           y3="7.21813"
                           yFract="0.99663184"
                           z3="0.08594"
                           zFract="0.01186603"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23355"
                           xFract="0.99876093"
                           y3="1.92213"
                           yFract="0.26539505"
                           z3="1.83157"
                           zFract="0.25289112"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86969"
                           xFract="0.25815448"
                           y3="7.21803"
                           yFract="0.99661803"
                           z3="1.7845"
                           zFract="0.246392"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79094"
                           xFract="0.2472812"
                           y3="1.76676"
                           yFract="0.24394258"
                           z3="0.05945"
                           zFract="0.00820846"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02344"
                           xFract="0.00323644"
                           y3="0.04169"
                           yFract="0.00575628"
                           z3="3.4978"
                           zFract="0.48295318"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.1496"
                           xFract="0.02065578"
                           y3="1.72316"
                           yFract="0.23792258"
                           z3="5.43574"
                           zFract="0.75053117"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80912"
                           xFract="0.24979137"
                           y3="7.17816"
                           yFract="0.99111304"
                           z3="5.44117"
                           zFract="0.75128091"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88617"
                           xFract="0.26042993"
                           y3="1.8773"
                           yFract="0.25920522"
                           z3="3.73561"
                           zFract="0.51578842"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00366"
                           xFract="0.00050535"
                           y3="3.56581"
                           yFract="0.49234355"
                           z3="0.00712"
                           zFract="0.00098308"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03735"
                           xFract="0.00515704"
                           y3="5.25535"
                           yFract="0.72562411"
                           z3="1.76976"
                           zFract="0.2443568"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.80964"
                           xFract="0.24986317"
                           y3="3.58871"
                           yFract="0.49550543"
                           z3="1.82383"
                           zFract="0.25182243"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.86023"
                           xFract="0.2568483"
                           y3="5.49706"
                           yFract="0.75899783"
                           z3="0.14073"
                           zFract="0.01943107"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04371"
                           xFract="0.00603519"
                           y3="3.52001"
                           yFract="0.48601979"
                           z3="3.66567"
                           zFract="0.50613156"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.21707"
                           xFract="0.99648548"
                           y3="5.41192"
                           yFract="0.74724226"
                           z3="5.36095"
                           zFract="0.74020466"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80394"
                           xFract="0.24907615"
                           y3="3.86594"
                           yFract="0.53378353"
                           z3="5.50616"
                           zFract="0.7602543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.59434"
                           xFract="0.22013596"
                           y3="5.30308"
                           yFract="0.73221435"
                           z3="3.61432"
                           zFract="0.49904149"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69398"
                           xFract="0.51004042"
                           y3="7.2121"
                           yFract="0.99579925"
                           z3="7.1962"
                           zFract="0.99360389"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.60831"
                           xFract="0.49821167"
                           y3="1.79667"
                           yFract="0.24807236"
                           z3="1.73562"
                           zFract="0.23964298"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44956"
                           xFract="0.75243934"
                           y3="0.00728"
                           yFract="0.00100517"
                           z3="1.75422"
                           zFract="0.24221114"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.41762"
                           xFract="0.74802928"
                           y3="1.91608"
                           yFract="0.2645597"
                           z3="0.02102"
                           zFract="0.0029023"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57333"
                           xFract="0.49338187"
                           y3="0.04372"
                           yFract="0.00603657"
                           z3="3.61535"
                           zFract="0.49918371"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67505"
                           xFract="0.50742669"
                           y3="1.84315"
                           yFract="0.25449001"
                           z3="5.48645"
                           zFract="0.75753287"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43505"
                           xFract="0.7504359"
                           y3="7.11797"
                           yFract="0.9828024"
                           z3="5.37015"
                           zFract="0.74147493"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36545"
                           xFract="0.74082599"
                           y3="1.76223"
                           yFract="0.24331711"
                           z3="3.62732"
                           zFract="0.50083645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.74069"
                           xFract="0.51648983"
                           y3="3.72717"
                           yFract="0.51462308"
                           z3="0.07084"
                           zFract="0.00978112"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60218"
                           xFract="0.49736528"
                           y3="5.57356"
                           yFract="0.76956045"
                           z3="1.86738"
                           zFract="0.25783553"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36979"
                           xFract="0.74142523"
                           y3="3.55656"
                           yFract="0.49106637"
                           z3="1.88013"
                           zFract="0.25959596"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39254"
                           xFract="0.7445664"
                           y3="5.42406"
                           yFract="0.74891847"
                           z3="7.12237"
                           zFract="0.98340993"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63103"
                           xFract="0.5013487"
                           y3="3.70909"
                           yFract="0.51212671"
                           z3="3.61175"
                           zFract="0.49868665"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.55074"
                           xFract="0.49026279"
                           y3="5.53317"
                           yFract="0.76398366"
                           z3="5.23039"
                           zFract="0.72217779"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37718"
                           xFract="0.74244559"
                           y3="3.60599"
                           yFract="0.49789134"
                           z3="5.40975"
                           zFract="0.74694264"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36157"
                           xFract="0.74029026"
                           y3="5.34084"
                           yFract="0.737428"
                           z3="3.63609"
                           zFract="0.50204735"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s5;;s5s6;s4;s1s3s9;s4s8s9s10;s1s3s9s10s11;s6s8s10s11;;s8s13;s3s7s10s11s13s15;s7;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s21;s14s17;s2s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s2s18s20s24s25s26;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.954">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00785"
                           xFract="0.00108388"
                           y3="7.22117"
                           yFract="0.99705158"
                           z3="0.08496"
                           zFract="0.01173072"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22966"
                           xFract="0.99822382"
                           y3="1.92414"
                           yFract="0.26567257"
                           z3="1.83999"
                           zFract="0.2540537"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87243"
                           xFract="0.2585328"
                           y3="7.21233"
                           yFract="0.99583101"
                           z3="1.78629"
                           zFract="0.24663916"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79586"
                           xFract="0.24796052"
                           y3="1.7698"
                           yFract="0.24436232"
                           z3="0.05681"
                           zFract="0.00784395"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02362"
                           xFract="0.00326129"
                           y3="0.03258"
                           yFract="0.00449843"
                           z3="3.49625"
                           zFract="0.48273917"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.14188"
                           xFract="0.01958986"
                           y3="1.72906"
                           yFract="0.23873721"
                           z3="5.44087"
                           zFract="0.75123949"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79632"
                           xFract="0.24802403"
                           y3="7.1805"
                           yFract="0.99143613"
                           z3="5.44282"
                           zFract="0.75150873"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8880"
                           xFract="0.2606826"
                           y3="1.87202"
                           yFract="0.25847619"
                           z3="3.73528"
                           zFract="0.51574285"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0093"
                           xFract="0.00128408"
                           y3="3.56996"
                           yFract="0.49291656"
                           z3="0.00524"
                           zFract="0.0007235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.03279"
                           xFract="0.00452743"
                           y3="5.2540"
                           yFract="0.72543771"
                           z3="1.77685"
                           zFract="0.24533574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81207"
                           xFract="0.25019869"
                           y3="3.58998"
                           yFract="0.49568079"
                           z3="1.83624"
                           zFract="0.25353592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8565"
                           xFract="0.25633329"
                           y3="5.48618"
                           yFract="0.75749559"
                           z3="0.13621"
                           zFract="0.01880698"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04271"
                           xFract="0.00589712"
                           y3="3.5258"
                           yFract="0.48681924"
                           z3="3.66052"
                           zFract="0.50542049"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22214"
                           xFract="0.99718551"
                           y3="5.41271"
                           yFract="0.74735134"
                           z3="5.36338"
                           zFract="0.74054018"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80194"
                           xFract="0.2488"
                           y3="3.86129"
                           yFract="0.53314148"
                           z3="5.50677"
                           zFract="0.76033852"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.61181"
                           xFract="0.22254811"
                           y3="5.3072"
                           yFract="0.73278321"
                           z3="3.61789"
                           zFract="0.49953442"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69495"
                           xFract="0.51017435"
                           y3="7.21938"
                           yFract="0.99680443"
                           z3="7.1996"
                           zFract="0.99407334"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59863"
                           xFract="0.49687512"
                           y3="1.79149"
                           yFract="0.24735714"
                           z3="1.74395"
                           zFract="0.24079313"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45065"
                           xFract="0.75258984"
                           y3="0.01341"
                           yFract="0.00185156"
                           z3="1.7507"
                           zFract="0.24172512"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42319"
                           xFract="0.74879835"
                           y3="1.90145"
                           yFract="0.26253969"
                           z3="0.02218"
                           zFract="0.00306247"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57436"
                           xFract="0.49352408"
                           y3="0.04647"
                           yFract="0.00641627"
                           z3="3.60739"
                           zFract="0.49808465"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68195"
                           xFract="0.5083794"
                           y3="1.83767"
                           yFract="0.25373337"
                           z3="5.48299"
                           zFract="0.75705514"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43128"
                           xFract="0.74991536"
                           y3="7.12039"
                           yFract="0.98313654"
                           z3="5.37138"
                           zFract="0.74164476"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36345"
                           xFract="0.74054984"
                           y3="1.76102"
                           yFract="0.24315004"
                           z3="3.62917"
                           zFract="0.50109188"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.7320"
                           xFract="0.51528997"
                           y3="3.71768"
                           yFract="0.51331276"
                           z3="0.06211"
                           zFract="0.00857574"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60063"
                           xFract="0.49715127"
                           y3="5.5727"
                           yFract="0.7694417"
                           z3="1.86489"
                           zFract="0.25749173"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36415"
                           xFract="0.74064649"
                           y3="3.56124"
                           yFract="0.49171256"
                           z3="1.87753"
                           zFract="0.25923697"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39306"
                           xFract="0.7446382"
                           y3="5.43492"
                           yFract="0.75041795"
                           z3="7.11826"
                           zFract="0.98284245"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63302"
                           xFract="0.50162347"
                           y3="3.7194"
                           yFract="0.51355025"
                           z3="3.60889"
                           zFract="0.49829176"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.56211"
                           xFract="0.49183268"
                           y3="5.53385"
                           yFract="0.76407755"
                           z3="5.23287"
                           zFract="0.72252022"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37719"
                           xFract="0.74244697"
                           y3="3.61256"
                           yFract="0.49879849"
                           z3="5.40618"
                           zFract="0.74644972"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36983"
                           xFract="0.74143075"
                           y3="5.33057"
                           yFract="0.73600999"
                           z3="3.63087"
                           zFract="0.50132661"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;;s5;;s5s6;s4;s1s3s9;s4s8s9s10;s1s3s9s10s11;s6s8s10s11;;s8s13;s3s7s10s11s13s15;s7;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s21;s14s17;s2s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s2s18s20s24s25s26;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.955">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23957"
                           xFract="0.99959213"
                           y3="7.22411"
                           yFract="0.99745752"
                           z3="0.08354"
                           zFract="0.01153465"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22601"
                           xFract="0.99771986"
                           y3="1.92504"
                           yFract="0.26579684"
                           z3="1.84805"
                           zFract="0.25516657"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87424"
                           xFract="0.25878271"
                           y3="7.20761"
                           yFract="0.9951793"
                           z3="1.78866"
                           zFract="0.24696639"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80097"
                           xFract="0.24866607"
                           y3="1.77307"
                           yFract="0.24481382"
                           z3="0.05367"
                           zFract="0.0074104"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02365"
                           xFract="0.00326544"
                           y3="0.02358"
                           yFract="0.00325577"
                           z3="3.49516"
                           zFract="0.48258867"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.1333"
                           xFract="0.01840519"
                           y3="1.7351"
                           yFract="0.23957118"
                           z3="5.44597"
                           zFract="0.75194366"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.78389"
                           xFract="0.24630778"
                           y3="7.18297"
                           yFract="0.99177718"
                           z3="5.44442"
                           zFract="0.75172965"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88982"
                           xFract="0.2609339"
                           y3="1.86673"
                           yFract="0.25774578"
                           z3="3.73443"
                           zFract="0.51562549"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01464"
                           xFract="0.00202139"
                           y3="3.57437"
                           yFract="0.49352546"
                           z3="0.00287"
                           zFract="0.00039627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0273"
                           xFract="0.0037694"
                           y3="5.2537"
                           yFract="0.72539628"
                           z3="1.7838"
                           zFract="0.24629535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81511"
                           xFract="0.25061843"
                           y3="3.5911"
                           yFract="0.49583543"
                           z3="1.84789"
                           zFract="0.25514448"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.85279"
                           xFract="0.25582104"
                           y3="5.47517"
                           yFract="0.7559754"
                           z3="0.13079"
                           zFract="0.01805862"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0408"
                           xFract="0.0056334"
                           y3="3.53126"
                           yFract="0.48757312"
                           z3="3.65586"
                           zFract="0.50477706"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.22653"
                           xFract="0.99779165"
                           y3="5.41386"
                           yFract="0.74751012"
                           z3="5.36653"
                           zFract="0.74097511"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80056"
                           xFract="0.24860946"
                           y3="3.85497"
                           yFract="0.53226886"
                           z3="5.5078"
                           zFract="0.76048074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.63008"
                           xFract="0.22507071"
                           y3="5.31256"
                           yFract="0.73352329"
                           z3="3.62067"
                           zFract="0.49991826"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69551"
                           xFract="0.51025167"
                           y3="7.2267"
                           yFract="0.99781513"
                           z3="7.20274"
                           zFract="0.99450689"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58933"
                           xFract="0.49559104"
                           y3="1.78655"
                           yFract="0.24667505"
                           z3="1.7525"
                           zFract="0.24197365"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45174"
                           xFract="0.75274034"
                           y3="0.01912"
                           yFract="0.00263996"
                           z3="1.74774"
                           zFract="0.24131643"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42899"
                           xFract="0.74959917"
                           y3="1.88649"
                           yFract="0.26047411"
                           z3="0.02289"
                           zFract="0.0031605"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57547"
                           xFract="0.49367734"
                           y3="0.04932"
                           yFract="0.00680978"
                           z3="3.59965"
                           zFract="0.49701596"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68795"
                           xFract="0.50920784"
                           y3="1.83229"
                           yFract="0.25299053"
                           z3="5.4797"
                           zFract="0.75660088"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42811"
                           xFract="0.74947767"
                           y3="7.1240"
                           yFract="0.98363499"
                           z3="5.37254"
                           zFract="0.74180493"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36197"
                           xFract="0.74034549"
                           y3="1.75999"
                           yFract="0.24300782"
                           z3="3.63106"
                           zFract="0.50135284"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.72233"
                           xFract="0.5139548"
                           y3="3.70825"
                           yFract="0.51201073"
                           z3="0.05331"
                           zFract="0.00736069"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59968"
                           xFract="0.4970201"
                           y3="5.57074"
                           yFract="0.76917108"
                           z3="1.86239"
                           zFract="0.25714654"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35913"
                           xFract="0.73995336"
                           y3="3.56639"
                           yFract="0.49242364"
                           z3="1.87478"
                           zFract="0.25885727"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.3942"
                           xFract="0.7447956"
                           y3="5.44529"
                           yFract="0.75184977"
                           z3="7.11517"
                           zFract="0.9824158"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63411"
                           xFract="0.50177397"
                           y3="3.72823"
                           yFract="0.51476944"
                           z3="3.60611"
                           zFract="0.49790791"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.57318"
                           xFract="0.49336115"
                           y3="5.53389"
                           yFract="0.76408307"
                           z3="5.23671"
                           zFract="0.72305042"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37782"
                           xFract="0.74253396"
                           y3="3.61877"
                           yFract="0.49965592"
                           z3="5.40282"
                           zFract="0.74598579"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.37908"
                           xFract="0.74270793"
                           y3="5.32167"
                           yFract="0.73478113"
                           z3="3.62513"
                           zFract="0.50053407"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a10" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5s6;s4;s3s9;s4s8s9s10;s3s9s10s11;s6s8s10s11;;s8s13;s3s7s10s11s13s15;s7;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s21;s14s17;s2s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s2s18s20s24s25s26;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.956">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22909"
                           xFract="0.99814512"
                           y3="7.22693"
                           yFract="0.99784688"
                           z3="0.08173"
                           zFract="0.01128474"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22264"
                           xFract="0.99725455"
                           y3="1.92489"
                           yFract="0.26577613"
                           z3="1.85568"
                           zFract="0.25622007"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87507"
                           xFract="0.25889731"
                           y3="7.20383"
                           yFract="0.99465739"
                           z3="1.79149"
                           zFract="0.24735714"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80619"
                           xFract="0.24938682"
                           y3="1.77655"
                           yFract="0.24529432"
                           z3="0.05009"
                           zFract="0.0069161"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02351"
                           xFract="0.00324611"
                           y3="0.01473"
                           yFract="0.00203382"
                           z3="3.49452"
                           zFract="0.4825003"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.12394"
                           xFract="0.01711282"
                           y3="1.74126"
                           yFract="0.24042171"
                           z3="5.45097"
                           zFract="0.75263403"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77197"
                           xFract="0.24466194"
                           y3="7.18554"
                           yFract="0.99213202"
                           z3="5.44598"
                           zFract="0.75194504"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89155"
                           xFract="0.26117276"
                           y3="1.8615"
                           yFract="0.25702366"
                           z3="3.73313"
                           zFract="0.515446"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0196"
                           xFract="0.00270624"
                           y3="3.57898"
                           yFract="0.49416198"
                           z3="0.00011"
                           zFract="0.00001519"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0210"
                           xFract="0.00289954"
                           y3="5.25442"
                           yFract="0.7254957"
                           z3="1.79058"
                           zFract="0.24723149"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81869"
                           xFract="0.25111273"
                           y3="3.59204"
                           yFract="0.49596522"
                           z3="1.85873"
                           zFract="0.25664119"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84908"
                           xFract="0.25530878"
                           y3="5.46417"
                           yFract="0.7544566"
                           z3="0.12458"
                           zFract="0.01720119"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03808"
                           xFract="0.00525784"
                           y3="3.53642"
                           yFract="0.48828558"
                           z3="3.65175"
                           zFract="0.50420958"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23027"
                           xFract="0.99830805"
                           y3="5.41536"
                           yFract="0.74771723"
                           z3="5.37031"
                           zFract="0.74149703"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79982"
                           xFract="0.24850729"
                           y3="3.84708"
                           yFract="0.53117946"
                           z3="5.50912"
                           zFract="0.760663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.64898"
                           xFract="0.22768029"
                           y3="5.31909"
                           yFract="0.7344249"
                           z3="3.62272"
                           zFract="0.50020131"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69561"
                           xFract="0.51026548"
                           y3="7.23399"
                           yFract="0.99882168"
                           z3="7.20562"
                           zFract="0.99490454"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58048"
                           xFract="0.49436909"
                           y3="1.78195"
                           yFract="0.24603992"
                           z3="1.76118"
                           zFract="0.24317213"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45281"
                           xFract="0.75288808"
                           y3="0.02439"
                           yFract="0.00336761"
                           z3="1.74539"
                           zFract="0.24099195"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.43497"
                           xFract="0.75042485"
                           y3="1.87141"
                           yFract="0.25839196"
                           z3="0.02318"
                           zFract="0.00320054"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57667"
                           xFract="0.49384303"
                           y3="0.05215"
                           yFract="0.00720053"
                           z3="3.59224"
                           zFract="0.49599283"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69306"
                           xFract="0.50991339"
                           y3="1.82704"
                           yFract="0.25226565"
                           z3="5.47658"
                           zFract="0.75617009"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42555"
                           xFract="0.7491242"
                           y3="7.12874"
                           yFract="0.98428945"
                           z3="5.37355"
                           zFract="0.74194438"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36101"
                           xFract="0.74021294"
                           y3="1.75918"
                           yFract="0.24289598"
                           z3="3.63295"
                           zFract="0.5016138"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.71188"
                           xFract="0.51251194"
                           y3="3.69892"
                           yFract="0.51072251"
                           z3="0.04449"
                           zFract="0.00614289"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59936"
                           xFract="0.49697592"
                           y3="5.56772"
                           yFract="0.7687541"
                           z3="1.85983"
                           zFract="0.25679307"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3547"
                           xFract="0.7393417"
                           y3="3.57186"
                           yFract="0.4931789"
                           z3="1.87179"
                           zFract="0.25844443"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39585"
                           xFract="0.74502342"
                           y3="5.45504"
                           yFract="0.75319599"
                           z3="7.11311"
                           zFract="0.98213137"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63431"
                           xFract="0.50180158"
                           y3="3.73552"
                           yFract="0.51577599"
                           z3="3.60345"
                           zFract="0.49754064"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.58384"
                           xFract="0.49483302"
                           y3="5.53338"
                           yFract="0.76401266"
                           z3="5.24181"
                           zFract="0.72375459"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.37903"
                           xFract="0.74270103"
                           y3="3.62459"
                           yFract="0.50045951"
                           z3="5.39974"
                           zFract="0.74556053"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.38924"
                           xFract="0.74411075"
                           y3="5.31424"
                           yFract="0.73375525"
                           z3="3.61894"
                           zFract="0.49967939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5s6;s4;s9;s4s8s9s10;s3s9s10s11;s6s8s10s11;;s8s13;s3s7s10s11s13s15;s7;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s21;s14s17;s2s18s19s21s22;s11s12s18s20;s3s11s12s16s25;s2s18s20s24s25s26;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.957">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21907"
                           xFract="0.99676163"
                           y3="7.22963"
                           yFract="0.99821968"
                           z3="0.07959"
                           zFract="0.01098926"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21958"
                           xFract="0.99683204"
                           y3="1.92377"
                           yFract="0.26562149"
                           z3="1.86282"
                           zFract="0.25720591"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87491"
                           xFract="0.25887522"
                           y3="7.20092"
                           yFract="0.99425559"
                           z3="1.79464"
                           zFract="0.24779207"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81145"
                           xFract="0.25011308"
                           y3="1.78018"
                           yFract="0.24579553"
                           z3="0.04614"
                           zFract="0.00637071"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0232"
                           xFract="0.0032033"
                           y3="0.0061"
                           yFract="0.00084225"
                           z3="3.49435"
                           zFract="0.48247683"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.11388"
                           xFract="0.0157238"
                           y3="1.74754"
                           yFract="0.24128881"
                           z3="5.45578"
                           zFract="0.75329816"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76065"
                           xFract="0.24309895"
                           y3="7.18818"
                           yFract="0.99249654"
                           z3="5.44748"
                           zFract="0.75215215"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89311"
                           xFract="0.26138816"
                           y3="1.85635"
                           yFract="0.25631258"
                           z3="3.73146"
                           zFract="0.51521541"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02414"
                           xFract="0.00333309"
                           y3="3.58372"
                           yFract="0.49481645"
                           z3="7.2396"
                           zFract="0.99959627"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01404"
                           xFract="0.00193855"
                           y3="5.25611"
                           yFract="0.72572904"
                           z3="1.79713"
                           zFract="0.24813587"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82271"
                           xFract="0.25166779"
                           y3="3.59283"
                           yFract="0.4960743"
                           z3="1.8687"
                           zFract="0.25801778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84539"
                           xFract="0.25479929"
                           y3="5.4533"
                           yFract="0.75295574"
                           z3="0.11772"
                           zFract="0.016254"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03468"
                           xFract="0.00478839"
                           y3="3.5413"
                           yFract="0.48895937"
                           z3="3.64823"
                           zFract="0.50372356"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23338"
                           xFract="0.99873746"
                           y3="5.41715"
                           yFract="0.74796438"
                           z3="5.37461"
                           zFract="0.74209074"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79971"
                           xFract="0.2484921"
                           y3="3.83772"
                           yFract="0.52988709"
                           z3="5.51064"
                           zFract="0.76087287"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.6683"
                           xFract="0.23034787"
                           y3="5.32667"
                           yFract="0.7354715"
                           z3="3.62411"
                           zFract="0.50039323"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69519"
                           xFract="0.51020749"
                           y3="7.24118"
                           yFract="0.99981443"
                           z3="7.20824"
                           zFract="0.99526629"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57218"
                           xFract="0.49322308"
                           y3="1.77775"
                           yFract="0.24546001"
                           z3="1.76992"
                           zFract="0.24437889"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45382"
                           xFract="0.75302754"
                           y3="0.02916"
                           yFract="0.00402622"
                           z3="1.7437"
                           zFract="0.24075861"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44105"
                           xFract="0.75126434"
                           y3="1.85643"
                           yFract="0.25632362"
                           z3="0.02308"
                           zFract="0.00318673"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57797"
                           xFract="0.49402253"
                           y3="0.05486"
                           yFract="0.00757471"
                           z3="3.58526"
                           zFract="0.49502908"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6973"
                           xFract="0.51049883"
                           y3="1.82196"
                           yFract="0.25156423"
                           z3="5.47363"
                           zFract="0.75576277"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42363"
                           xFract="0.7488591"
                           y3="7.13453"
                           yFract="0.9850889"
                           z3="5.37436"
                           zFract="0.74205622"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36059"
                           xFract="0.74015495"
                           y3="1.7586"
                           yFract="0.2428159"
                           z3="3.63481"
                           zFract="0.50187062"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.70083"
                           xFract="0.51098623"
                           y3="3.68973"
                           yFract="0.50945361"
                           z3="0.03571"
                           zFract="0.0049306"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59967"
                           xFract="0.49701872"
                           y3="5.56373"
                           yFract="0.76820318"
                           z3="1.85717"
                           zFract="0.2564258"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35083"
                           xFract="0.73880736"
                           y3="3.57756"
                           yFract="0.49396592"
                           z3="1.86848"
                           zFract="0.25798741"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.39793"
                           xFract="0.74531061"
                           y3="5.46405"
                           yFract="0.75444003"
                           z3="7.11207"
                           zFract="0.98198777"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63367"
                           xFract="0.50171321"
                           y3="3.74127"
                           yFract="0.51656991"
                           z3="3.60095"
                           zFract="0.49719545"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.59402"
                           xFract="0.4962386"
                           y3="5.53238"
                           yFract="0.76387458"
                           z3="5.2481"
                           zFract="0.72462307"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38078"
                           xFract="0.74294265"
                           y3="3.62995"
                           yFract="0.50119958"
                           z3="5.39701"
                           zFract="0.74518359"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.40021"
                           xFract="0.74562542"
                           y3="5.30832"
                           yFract="0.73293785"
                           z3="3.61239"
                           zFract="0.49877501"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a30" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;;s5;;s5s6;s6;;s4s8s10;s3s10s11;s6s8s10s11;;s6s8s9s13;s3s7s10s11s13s15;s7;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s21;s14s17;s2s18s19s21s22;s4s11s12s18s20;s3s11s12s16s25;s2s18s20s24s25s26;s14s17s23;s8s11s15s16s18s22s24s26s27;s7s15s16s17s23s28s29;s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.958">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20964"
                           xFract="0.99545959"
                           y3="7.23219"
                           yFract="0.99857315"
                           z3="0.07714"
                           zFract="0.01065098"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21685"
                           xFract="0.9964551"
                           y3="1.92173"
                           yFract="0.26533982"
                           z3="1.86942"
                           zFract="0.2581172"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87373"
                           xFract="0.25871229"
                           y3="7.19881"
                           yFract="0.99396426"
                           z3="1.79799"
                           zFract="0.24825461"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81667"
                           xFract="0.25083383"
                           y3="1.78394"
                           yFract="0.24631468"
                           z3="0.04187"
                           zFract="0.00578113"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02273"
                           xFract="0.00313841"
                           y3="7.24023"
                           yFract="0.99968326"
                           z3="3.49465"
                           zFract="0.48251825"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.10322"
                           xFract="0.01425194"
                           y3="1.7539"
                           yFract="0.24216696"
                           z3="5.46035"
                           zFract="0.75392916"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.75003"
                           xFract="0.24163261"
                           y3="7.19085"
                           yFract="0.99286519"
                           z3="5.44894"
                           zFract="0.75235374"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89444"
                           xFract="0.26157179"
                           y3="1.85132"
                           yFract="0.25561807"
                           z3="3.7295"
                           zFract="0.51494479"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02821"
                           xFract="0.00389505"
                           y3="3.58855"
                           yFract="0.49548334"
                           z3="7.23639"
                           zFract="0.99915306"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00655"
                           xFract="0.00090438"
                           y3="5.25873"
                           yFract="0.72609079"
                           z3="1.8034"
                           zFract="0.24900159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.82709"
                           xFract="0.25227255"
                           y3="3.59348"
                           yFract="0.49616404"
                           z3="1.87776"
                           zFract="0.25926873"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.84171"
                           xFract="0.25429118"
                           y3="5.44271"
                           yFract="0.75149354"
                           z3="0.11032"
                           zFract="0.01523226"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03073"
                           xFract="0.004243"
                           y3="3.54592"
                           yFract="0.48959727"
                           z3="3.64532"
                           zFract="0.50332177"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23591"
                           xFract="0.99908678"
                           y3="5.41921"
                           yFract="0.74824881"
                           z3="5.37937"
                           zFract="0.74274797"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8002"
                           xFract="0.24855976"
                           y3="3.8270"
                           yFract="0.52840695"
                           z3="5.51221"
                           zFract="0.76108964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.68787"
                           xFract="0.23304997"
                           y3="5.33519"
                           yFract="0.73664789"
                           z3="3.62493"
                           zFract="0.50050645"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69423"
                           xFract="0.51007494"
                           y3="0.00567"
                           yFract="0.00078288"
                           z3="7.2106"
                           zFract="0.99559214"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56448"
                           xFract="0.49215992"
                           y3="1.77401"
                           yFract="0.24494361"
                           z3="1.77863"
                           zFract="0.24558151"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45473"
                           xFract="0.75315318"
                           y3="0.03342"
                           yFract="0.00461441"
                           z3="1.74271"
                           zFract="0.24062192"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44717"
                           xFract="0.75210935"
                           y3="1.84173"
                           yFract="0.25429395"
                           z3="0.0226"
                           zFract="0.00312046"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.57939"
                           xFract="0.49421859"
                           y3="0.05734"
                           yFract="0.00791713"
                           z3="3.57879"
                           zFract="0.49413575"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70068"
                           xFract="0.51096551"
                           y3="1.81707"
                           yFract="0.25088905"
                           z3="5.47083"
                           zFract="0.75537616"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42234"
                           xFract="0.74868098"
                           y3="7.14128"
                           yFract="0.9860209"
                           z3="5.37493"
                           zFract="0.74213492"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3607"
                           xFract="0.74017014"
                           y3="1.7583"
                           yFract="0.24277448"
                           z3="3.63661"
                           zFract="0.50211915"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.68937"
                           xFract="0.5094039"
                           y3="3.68069"
                           yFract="0.50820543"
                           z3="0.02702"
                           zFract="0.00373074"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60059"
                           xFract="0.49714575"
                           y3="5.55882"
                           yFract="0.76752524"
                           z3="1.85436"
                           zFract="0.25603781"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34747"
                           xFract="0.73834343"
                           y3="3.58335"
                           yFract="0.49476536"
                           z3="1.86478"
                           zFract="0.25747654"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40033"
                           xFract="0.74564199"
                           y3="5.47224"
                           yFract="0.75557085"
                           z3="7.11206"
                           zFract="0.98198639"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63226"
                           xFract="0.50151853"
                           y3="3.74548"
                           yFract="0.5171512"
                           z3="3.59868"
                           zFract="0.49688203"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.60364"
                           xFract="0.49756687"
                           y3="5.53098"
                           yFract="0.76368128"
                           z3="5.25548"
                           zFract="0.72564206"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38304"
                           xFract="0.7432547"
                           y3="3.63483"
                           yFract="0.50187338"
                           z3="5.39466"
                           zFract="0.74485911"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.41186"
                           xFract="0.74723398"
                           y3="5.30397"
                           yFract="0.73233723"
                           z3="3.60558"
                           zFract="0.49783473"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s6;s6;s5;s4s8s10;s3s10s11;s6s8s10s11;;s6s8s9s13;s3s5s7s10s11s13s15;;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s17s21;s14;s2s18s19s21s22;s4s11s12s18s20;s3s11s12s16s25;s2s18s20s24s25s26;s14s23;s8s11s15s16s18s22s24s26s27;s7s15s16s23s28s29;s14s22s24s28s29s30;s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.959">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20093"
                           xFract="0.99425697"
                           y3="7.23459"
                           yFract="0.99890453"
                           z3="0.07443"
                           zFract="0.0102768"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2145"
                           xFract="0.99613063"
                           y3="1.91887"
                           yFract="0.26494493"
                           z3="1.87544"
                           zFract="0.2589484"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.87156"
                           xFract="0.25841267"
                           y3="7.19741"
                           yFract="0.99377096"
                           z3="1.80144"
                           zFract="0.24873097"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82178"
                           xFract="0.25153938"
                           y3="1.78778"
                           yFract="0.24684488"
                           z3="0.03734"
                           zFract="0.00515566"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02208"
                           xFract="0.00304866"
                           y3="7.23211"
                           yFract="0.9985621"
                           z3="3.49542"
                           zFract="0.48262457"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.09204"
                           xFract="0.01270828"
                           y3="1.76032"
                           yFract="0.24305339"
                           z3="5.4646"
                           zFract="0.75451597"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.74015"
                           xFract="0.24026845"
                           y3="7.19353"
                           yFract="0.99323523"
                           z3="5.45035"
                           zFract="0.75254842"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89546"
                           xFract="0.26171263"
                           y3="1.84645"
                           yFract="0.25494565"
                           z3="3.72732"
                           zFract="0.51464379"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03178"
                           xFract="0.00438797"
                           y3="3.5934"
                           yFract="0.496153"
                           z3="7.2331"
                           zFract="0.9986988"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.24121"
                           xFract="0.99981857"
                           y3="5.26221"
                           yFract="0.72657129"
                           z3="1.80935"
                           zFract="0.24982313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83171"
                           xFract="0.25291045"
                           y3="3.59401"
                           yFract="0.49623722"
                           z3="1.88588"
                           zFract="0.26038989"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83806"
                           xFract="0.25378722"
                           y3="5.43249"
                           yFract="0.75008243"
                           z3="0.10251"
                           zFract="0.01415391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02635"
                           xFract="0.00363823"
                           y3="3.5503"
                           yFract="0.49020203"
                           z3="3.64305"
                           zFract="0.50300834"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23793"
                           xFract="0.99936569"
                           y3="5.42149"
                           yFract="0.74856362"
                           z3="5.38448"
                           zFract="0.74345353"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80127"
                           xFract="0.24870749"
                           y3="3.81504"
                           yFract="0.52675559"
                           z3="5.5137"
                           zFract="0.76129537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.7075"
                           xFract="0.23576035"
                           y3="5.34453"
                           yFract="0.73793749"
                           z3="3.62526"
                           zFract="0.50055202"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69269"
                           xFract="0.50986231"
                           y3="0.01244"
                           yFract="0.00171763"
                           z3="7.21271"
                           zFract="0.99588348"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55744"
                           xFract="0.49118788"
                           y3="1.77079"
                           yFract="0.24449902"
                           z3="1.78723"
                           zFract="0.24676894"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45551"
                           xFract="0.75326088"
                           y3="0.03713"
                           yFract="0.00512667"
                           z3="1.74246"
                           zFract="0.2405874"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45325"
                           xFract="0.75294883"
                           y3="1.82751"
                           yFract="0.25233054"
                           z3="0.02179"
                           zFract="0.00300862"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58094"
                           xFract="0.4944326"
                           y3="0.05949"
                           yFract="0.00821399"
                           z3="3.57293"
                           zFract="0.49332664"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70322"
                           xFract="0.51131622"
                           y3="1.81241"
                           yFract="0.25024563"
                           z3="5.46818"
                           zFract="0.75501027"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4217"
                           xFract="0.74859262"
                           y3="7.1489"
                           yFract="0.98707301"
                           z3="5.37521"
                           zFract="0.74217358"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36134"
                           xFract="0.74025851"
                           y3="1.75831"
                           yFract="0.24277586"
                           z3="3.63832"
                           zFract="0.50235526"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.67766"
                           xFract="0.50778706"
                           y3="3.67184"
                           yFract="0.50698348"
                           z3="0.01847"
                           zFract="0.00255022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6021"
                           xFract="0.49735424"
                           y3="5.55309"
                           yFract="0.76673408"
                           z3="1.85135"
                           zFract="0.25562221"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3446"
                           xFract="0.73794716"
                           y3="3.58914"
                           yFract="0.49556481"
                           z3="1.86064"
                           zFract="0.25690491"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40297"
                           xFract="0.7460065"
                           y3="5.47953"
                           yFract="0.7565774"
                           z3="7.11304"
                           zFract="0.9821217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63017"
                           xFract="0.50122996"
                           y3="3.74818"
                           yFract="0.517524"
                           z3="3.59669"
                           zFract="0.49660726"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.61267"
                           xFract="0.49881367"
                           y3="5.52924"
                           yFract="0.76344103"
                           z3="5.26383"
                           zFract="0.72679497"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38576"
                           xFract="0.74363026"
                           y3="3.63918"
                           yFract="0.502474"
                           z3="5.39276"
                           zFract="0.74459677"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42405"
                           xFract="0.74891709"
                           y3="5.30118"
                           yFract="0.73195201"
                           z3="3.59859"
                           zFract="0.4968696"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s6;s6;s1;s4s8;s3s11;s6s8s11;;s6s8s9s13;s3s5s7s11s13s15;;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s17s21;s14;s2s18s19s21s22;s4s11s12s18s20;s3s11s12s16s25;s2s10s18s20s24s25s26;s14s23;s8s11s15s16s18s24s26s27;s7s15s16s23s28s29;s14s22s24s28s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.960">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19303"
                           xFract="0.99316619"
                           y3="7.23682"
                           yFract="0.99921243"
                           z3="0.0715"
                           zFract="0.00987225"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21254"
                           xFract="0.99586001"
                           y3="1.91527"
                           yFract="0.26444786"
                           z3="1.88084"
                           zFract="0.259694"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8684"
                           xFract="0.25797636"
                           y3="7.19666"
                           yFract="0.9936674"
                           z3="1.80486"
                           zFract="0.24920318"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.82672"
                           xFract="0.25222146"
                           y3="1.79167"
                           yFract="0.24738199"
                           z3="0.03261"
                           zFract="0.00450257"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02127"
                           xFract="0.00293682"
                           y3="7.22432"
                           yFract="0.99748651"
                           z3="3.49666"
                           zFract="0.48279578"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.08046"
                           xFract="0.01110939"
                           y3="1.76678"
                           yFract="0.24394534"
                           z3="5.4685"
                           zFract="0.75505445"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.73109"
                           xFract="0.2390175"
                           y3="7.19623"
                           yFract="0.99360803"
                           z3="5.45173"
                           zFract="0.75273896"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89609"
                           xFract="0.26179962"
                           y3="1.84175"
                           yFract="0.25429671"
                           z3="3.72497"
                           zFract="0.51431932"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03481"
                           xFract="0.00480634"
                           y3="3.59824"
                           yFract="0.49682127"
                           z3="7.22985"
                           zFract="0.99825006"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23313"
                           xFract="0.99870294"
                           y3="5.26649"
                           yFract="0.72716224"
                           z3="1.81492"
                           zFract="0.2505922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83648"
                           xFract="0.25356906"
                           y3="3.59443"
                           yFract="0.49629521"
                           z3="1.89304"
                           zFract="0.26137849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83444"
                           xFract="0.25328739"
                           y3="5.42275"
                           yFract="0.74873759"
                           z3="0.09442"
                           zFract="0.01303689"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02167"
                           xFract="0.00299205"
                           y3="3.55446"
                           yFract="0.49077642"
                           z3="3.64142"
                           zFract="0.50278328"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.23948"
                           xFract="0.9995797"
                           y3="5.42394"
                           yFract="0.7489019"
                           z3="5.38985"
                           zFract="0.74419498"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80288"
                           xFract="0.24892979"
                           y3="3.80198"
                           yFract="0.52495235"
                           z3="5.51498"
                           zFract="0.76147211"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.72701"
                           xFract="0.23845416"
                           y3="5.35458"
                           yFract="0.73932513"
                           z3="3.62521"
                           zFract="0.50054511"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.69057"
                           xFract="0.50956959"
                           y3="0.0189"
                           yFract="0.00260959"
                           z3="7.21459"
                           zFract="0.99614306"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55113"
                           xFract="0.49031664"
                           y3="1.76813"
                           yFract="0.24413174"
                           z3="1.79565"
                           zFract="0.24793152"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45613"
                           xFract="0.75334649"
                           y3="0.04029"
                           yFract="0.00556298"
                           z3="1.74296"
                           zFract="0.24065643"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45923"
                           xFract="0.75377451"
                           y3="1.81393"
                           yFract="0.2504555"
                           z3="0.02067"
                           zFract="0.00285398"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58263"
                           xFract="0.49466595"
                           y3="0.06123"
                           yFract="0.00845424"
                           z3="3.56772"
                           zFract="0.49260727"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70496"
                           xFract="0.51155647"
                           y3="1.80801"
                           yFract="0.24963811"
                           z3="5.46566"
                           zFract="0.75466232"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42166"
                           xFract="0.74858709"
                           y3="7.15728"
                           yFract="0.98823007"
                           z3="5.37519"
                           zFract="0.74217082"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36249"
                           xFract="0.74041729"
                           y3="1.75863"
                           yFract="0.24282004"
                           z3="3.63992"
                           zFract="0.50257617"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.66586"
                           xFract="0.5061578"
                           y3="3.66319"
                           yFract="0.50578914"
                           z3="0.01011"
                           zFract="0.00139592"/>
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                           id="a26"
                           x3="3.60418"
                           xFract="0.49764143"
                           y3="5.54663"
                           yFract="0.76584213"
                           z3="1.84812"
                           zFract="0.25517623"/>
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                           id="a27"
                           x3="5.34217"
                           xFract="0.73761164"
                           y3="3.59481"
                           yFract="0.49634768"
                           z3="1.8560"
                           zFract="0.25626425"/>
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                           id="a28"
                           x3="5.40578"
                           xFract="0.74639449"
                           y3="5.48588"
                           yFract="0.75745417"
                           z3="7.11499"
                           zFract="0.98239095"/>
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                           id="a29"
                           x3="3.62752"
                           xFract="0.50086406"
                           y3="3.74944"
                           yFract="0.51769797"
                           z3="3.59502"
                           zFract="0.49637668"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62109"
                           xFract="0.49997625"
                           y3="5.5272"
                           yFract="0.76315936"
                           z3="5.27305"
                           zFract="0.72806801"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.38888"
                           xFract="0.74406105"
                           y3="3.64301"
                           yFract="0.50300282"
                           z3="5.39131"
                           zFract="0.74439657"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.43659"
                           xFract="0.75064853"
                           y3="5.29995"
                           yFract="0.73178218"
                           z3="3.59154"
                           zFract="0.49589618"/>
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                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s6;s6;s1;s4s8;s3s11;s6s8s11;;s6s8s9s13;s3s5s7s11s13s15;;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s17s21;s14;s2s18s19s21s22;s4s11s12s18s20;s3s11s12s16s25;s2s10s18s20s24s25s26;s14s23;s8s11s15s16s18s24s26s27;s7s15s16s23s28s29;s14s22s24s28s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.961">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18605"
                           xFract="0.99220244"
                           y3="7.23888"
                           yFract="0.99949686"
                           z3="0.06837"
                           zFract="0.00944008"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21099"
                           xFract="0.99564599"
                           y3="1.91102"
                           yFract="0.26386105"
                           z3="1.88562"
                           zFract="0.26035399"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.86432"
                           xFract="0.25741302"
                           y3="7.19647"
                           yFract="0.99364117"
                           z3="1.80815"
                           zFract="0.24965744"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83143"
                           xFract="0.25287179"
                           y3="1.79558"
                           yFract="0.24792186"
                           z3="0.02774"
                           zFract="0.00383016"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0203"
                           xFract="0.00280289"
                           y3="7.21688"
                           yFract="0.99645925"
                           z3="3.49839"
                           zFract="0.48303464"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.06856"
                           xFract="0.00946631"
                           y3="1.77325"
                           yFract="0.24483868"
                           z3="5.47199"
                           zFract="0.75553633"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72286"
                           xFract="0.23788116"
                           y3="7.19893"
                           yFract="0.99398083"
                           z3="5.45307"
                           zFract="0.75292398"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89629"
                           xFract="0.26182723"
                           y3="1.83724"
                           yFract="0.253674"
                           z3="3.72253"
                           zFract="0.51398242"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03728"
                           xFract="0.00514738"
                           y3="3.60302"
                           yFract="0.49748126"
                           z3="7.22671"
                           zFract="0.99781651"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22497"
                           xFract="0.99757626"
                           y3="5.27151"
                           yFract="0.72785537"
                           z3="1.82004"
                           zFract="0.25129913"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84127"
                           xFract="0.25423043"
                           y3="3.59478"
                           yFract="0.49634354"
                           z3="1.89924"
                           zFract="0.26223455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.83086"
                           xFract="0.25279309"
                           y3="5.4136"
                           yFract="0.74747422"
                           z3="0.08616"
                           zFract="0.01189641"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01683"
                           xFract="0.00232378"
                           y3="3.55844"
                           yFract="0.49132595"
                           z3="3.64042"
                           zFract="0.50264521"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24065"
                           xFract="0.99974125"
                           y3="5.4265"
                           yFract="0.74925537"
                           z3="5.3954"
                           zFract="0.74496129"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80497"
                           xFract="0.24921837"
                           y3="3.78795"
                           yFract="0.52301518"
                           z3="5.51594"
                           zFract="0.76160466"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.74624"
                           xFract="0.24110931"
                           y3="5.36522"
                           yFract="0.74079423"
                           z3="3.62485"
                           zFract="0.50049541"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68785"
                           xFract="0.50919403"
                           y3="0.02501"
                           yFract="0.00345322"
                           z3="7.21627"
                           zFract="0.99637502"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54557"
                           xFract="0.48954895"
                           y3="1.76606"
                           yFract="0.24384593"
                           z3="1.8038"
                           zFract="0.24905682"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45657"
                           xFract="0.75340724"
                           y3="0.04288"
                           yFract="0.00592059"
                           z3="1.74423"
                           zFract="0.24083179"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46504"
                           xFract="0.75457672"
                           y3="1.80112"
                           yFract="0.24868678"
                           z3="0.01928"
                           zFract="0.00266206"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58448"
                           xFract="0.49492138"
                           y3="0.06247"
                           yFract="0.00862545"
                           z3="3.56324"
                           zFract="0.4919887"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70592"
                           xFract="0.51168902"
                           y3="1.80389"
                           yFract="0.24906925"
                           z3="5.46327"
                           zFract="0.75433233"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42222"
                           xFract="0.74866442"
                           y3="7.16631"
                           yFract="0.98947687"
                           z3="5.37486"
                           zFract="0.74212526"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36414"
                           xFract="0.74064511"
                           y3="1.75931"
                           yFract="0.24291393"
                           z3="3.64137"
                           zFract="0.50277638"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65413"
                           xFract="0.5045382"
                           y3="3.65475"
                           yFract="0.5046238"
                           z3="0.0020"
                           zFract="0.00027615"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60678"
                           xFract="0.49800042"
                           y3="5.53955"
                           yFract="0.76486457"
                           z3="1.84461"
                           zFract="0.2546916"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34016"
                           xFract="0.73733411"
                           y3="3.60027"
                           yFract="0.49710156"
                           z3="1.85083"
                           zFract="0.25555041"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.40868"
                           xFract="0.7467949"
                           y3="5.49127"
                           yFract="0.75819838"
                           z3="7.11788"
                           zFract="0.98278998"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62442"
                           xFract="0.50043604"
                           y3="3.74931"
                           yFract="0.51768002"
                           z3="3.59372"
                           zFract="0.49619718"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62888"
                           xFract="0.50105184"
                           y3="5.52491"
                           yFract="0.76284317"
                           z3="5.28303"
                           zFract="0.72944598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39235"
                           xFract="0.74454016"
                           y3="3.64631"
                           yFract="0.50345846"
                           z3="5.39034"
                           zFract="0.74426264"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.44933"
                           xFract="0.75240759"
                           y3="5.30024"
                           yFract="0.73182222"
                           z3="3.58452"
                           zFract="0.49492691"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a25" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a25" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a26" order="S"/>
                     <bond atomRefs2="a25 a27" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s6;s6;s1;s4s8;s3s11;s6s8s11;;s6s8s9s13;s3s5s7s11s13s15;;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s17s21;s14;s2s18s19s21s22;s4s11s12s18s20;s3s11s12s16s25;s2s10s18s20s24s25s26;s14s23;s8s11s15s16s18s24s26s27;s7s15s16s23s28s29;s14s22s24s28s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.962">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18005"
                           xFract="0.991374"
                           y3="7.24073"
                           yFract="0.9997523"
                           z3="0.06509"
                           zFract="0.0089872"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20986"
                           xFract="0.99548997"
                           y3="1.9062"
                           yFract="0.26319554"
                           z3="1.88974"
                           zFract="0.26092285"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85935"
                           xFract="0.2567268"
                           y3="7.19676"
                           yFract="0.99368121"
                           z3="1.81125"
                           zFract="0.25008547"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83585"
                           xFract="0.25348207"
                           y3="1.79947"
                           yFract="0.24845896"
                           z3="0.02276"
                           zFract="0.00314255"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01918"
                           xFract="0.00264825"
                           y3="7.20983"
                           yFract="0.99548583"
                           z3="3.50059"
                           zFract="0.48333841"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.05645"
                           xFract="0.00779424"
                           y3="1.77971"
                           yFract="0.24573063"
                           z3="5.47503"
                           zFract="0.75595607"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.71551"
                           xFract="0.23686632"
                           y3="7.20164"
                           yFract="0.99435501"
                           z3="5.45438"
                           zFract="0.75310486"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89598"
                           xFract="0.26178443"
                           y3="1.83293"
                           yFract="0.2530789"
                           z3="3.72004"
                           zFract="0.51363862"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03915"
                           xFract="0.00540557"
                           y3="3.60769"
                           yFract="0.49812607"
                           z3="7.22377"
                           zFract="0.99741057"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2169"
                           xFract="0.99646201"
                           y3="5.2772"
                           yFract="0.72864101"
                           z3="1.82468"
                           zFract="0.25193979"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84599"
                           xFract="0.25488214"
                           y3="3.59507"
                           yFract="0.49638358"
                           z3="1.90446"
                           zFract="0.26295529"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82733"
                           xFract="0.25230569"
                           y3="5.4051"
                           yFract="0.7463006"
                           z3="0.07784"
                           zFract="0.01074763"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01194"
                           xFract="0.0016486"
                           y3="3.56222"
                           yFract="0.49184787"
                           z3="3.64002"
                           zFract="0.50258998"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24149"
                           xFract="0.99985723"
                           y3="5.42913"
                           yFract="0.7496185"
                           z3="5.40106"
                           zFract="0.74574278"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80749"
                           xFract="0.24956631"
                           y3="3.77308"
                           yFract="0.52096203"
                           z3="5.51645"
                           zFract="0.76167507"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.76503"
                           xFract="0.24370371"
                           y3="5.37633"
                           yFract="0.74232823"
                           z3="3.62427"
                           zFract="0.50041532"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68455"
                           xFract="0.50873839"
                           y3="0.0307"
                           yFract="0.00423885"
                           z3="7.21777"
                           zFract="0.99658213"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5408"
                           xFract="0.48889034"
                           y3="1.76459"
                           yFract="0.24364296"
                           z3="1.81163"
                           zFract="0.25013794"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45679"
                           xFract="0.75343761"
                           y3="0.04491"
                           yFract="0.00620088"
                           z3="1.74626"
                           zFract="0.24111208"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47061"
                           xFract="0.75534579"
                           y3="1.78922"
                           yFract="0.24704371"
                           z3="0.01765"
                           zFract="0.002437"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.5865"
                           xFract="0.49520029"
                           y3="0.06313"
                           yFract="0.00871657"
                           z3="3.55951"
                           zFract="0.49147369"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70614"
                           xFract="0.5117194"
                           y3="1.80007"
                           yFract="0.24854181"
                           z3="5.46098"
                           zFract="0.75401614"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42334"
                           xFract="0.74881906"
                           y3="7.17586"
                           yFract="0.99079547"
                           z3="5.37423"
                           zFract="0.74203827"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36626"
                           xFract="0.74093783"
                           y3="1.76035"
                           yFract="0.24305753"
                           z3="3.64265"
                           zFract="0.50295311"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64261"
                           xFract="0.50294759"
                           y3="3.64654"
                           yFract="0.50349022"
                           z3="7.2367"
                           zFract="0.99919586"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.60984"
                           xFract="0.49842293"
                           y3="5.53193"
                           yFract="0.76381245"
                           z3="1.84081"
                           zFract="0.25416692"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33852"
                           xFract="0.73710767"
                           y3="3.60543"
                           yFract="0.49781402"
                           z3="1.84512"
                           zFract="0.25476201"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4116"
                           xFract="0.74719808"
                           y3="5.49568"
                           yFract="0.75880729"
                           z3="7.12165"
                           zFract="0.98331051"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62101"
                           xFract="0.49996521"
                           y3="3.74788"
                           yFract="0.51748258"
                           z3="3.59284"
                           zFract="0.49607568"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63606"
                           xFract="0.50204321"
                           y3="5.52242"
                           yFract="0.76249937"
                           z3="5.29367"
                           zFract="0.73091508"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.39611"
                           xFract="0.74505932"
                           y3="3.64909"
                           yFract="0.50384231"
                           z3="5.38986"
                           zFract="0.74419636"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46207"
                           xFract="0.75416664"
                           y3="5.3020"
                           yFract="0.73206523"
                           z3="3.57765"
                           zFract="0.49397834"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s6;s6;s1;s4s8;s3s11;s6s8s11;;s6s8s9s13;s3s5s7s11s13s15;;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s17s21;s14;s2s18s19s21s22;s15s22;s3s11s12s16;s2s10s18s20s24s26;s14s23s25;s8s11s15s16s18s24s26s27;s7s15s16s23s28s29;s14s22s24s25s28s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.963">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17509"
                           xFract="0.99068916"
                           y3="7.24237"
                           yFract="0.99997874"
                           z3="0.06168"
                           zFract="0.00851637"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20917"
                           xFract="0.9953947"
                           y3="1.90089"
                           yFract="0.26246237"
                           z3="1.89321"
                           zFract="0.26140196"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.85358"
                           xFract="0.25593011"
                           y3="7.19747"
                           yFract="0.99377924"
                           z3="1.81405"
                           zFract="0.25047207"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83992"
                           xFract="0.25404403"
                           y3="1.80331"
                           yFract="0.24898916"
                           z3="0.01774"
                           zFract="0.00244942"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01792"
                           xFract="0.00247428"
                           y3="7.20319"
                           yFract="0.99456902"
                           z3="3.50328"
                           zFract="0.48370982"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.0442"
                           xFract="0.00610284"
                           y3="1.78613"
                           yFract="0.24661706"
                           z3="5.4776"
                           zFract="0.75631092"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.70905"
                           xFract="0.23597436"
                           y3="7.20436"
                           yFract="0.99473057"
                           z3="5.45566"
                           zFract="0.75328159"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89512"
                           xFract="0.26166568"
                           y3="1.82881"
                           yFract="0.25251004"
                           z3="3.71755"
                           zFract="0.51329481"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04043"
                           xFract="0.00558231"
                           y3="3.61223"
                           yFract="0.49875292"
                           z3="7.2211"
                           zFract="0.99704192"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20903"
                           xFract="0.99537537"
                           y3="5.28349"
                           yFract="0.72950949"
                           z3="1.82876"
                           zFract="0.25250313"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85053"
                           xFract="0.25550899"
                           y3="3.59535"
                           yFract="0.49642224"
                           z3="1.90872"
                           zFract="0.26354348"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82387"
                           xFract="0.25182795"
                           y3="5.39734"
                           yFract="0.74522915"
                           z3="0.06954"
                           zFract="0.00960163"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00711"
                           xFract="0.0009817"
                           y3="3.56583"
                           yFract="0.49234631"
                           z3="3.64019"
                           zFract="0.50261345"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24206"
                           xFract="0.99993593"
                           y3="5.43178"
                           yFract="0.7499844"
                           z3="5.40675"
                           zFract="0.74652842"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81038"
                           xFract="0.24996534"
                           y3="3.7575"
                           yFract="0.51881085"
                           z3="5.51641"
                           zFract="0.76166955"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.78328"
                           xFract="0.24622355"
                           y3="5.3878"
                           yFract="0.74391193"
                           z3="3.62355"
                           zFract="0.50031591"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.68069"
                           xFract="0.50820543"
                           y3="0.03594"
                           yFract="0.00496236"
                           z3="7.2191"
                           zFract="0.99676577"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53685"
                           xFract="0.48834495"
                           y3="1.76375"
                           yFract="0.24352698"
                           z3="1.81907"
                           zFract="0.2511652"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45677"
                           xFract="0.75343485"
                           y3="0.04637"
                           yFract="0.00640246"
                           z3="1.74904"
                           zFract="0.24149592"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47587"
                           xFract="0.75607205"
                           y3="1.77832"
                           yFract="0.24553871"
                           z3="0.01581"
                           zFract="0.00218294"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.58871"
                           xFract="0.49550543"
                           y3="0.06317"
                           yFract="0.0087221"
                           z3="3.55656"
                           zFract="0.49106637"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70565"
                           xFract="0.51165174"
                           y3="1.79657"
                           yFract="0.24805855"
                           z3="5.45877"
                           zFract="0.753711"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42498"
                           xFract="0.7490455"
                           y3="7.18582"
                           yFract="0.99217069"
                           z3="5.37331"
                           zFract="0.74191125"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.36884"
                           xFract="0.74129406"
                           y3="1.76177"
                           yFract="0.2432536"
                           z3="3.64374"
                           zFract="0.50310361"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63143"
                           xFract="0.50140393"
                           y3="3.63858"
                           yFract="0.50239116"
                           z3="7.22921"
                           zFract="0.99816169"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61332"
                           xFract="0.49890342"
                           y3="5.5239"
                           yFract="0.76270372"
                           z3="1.83669"
                           zFract="0.25359806"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33724"
                           xFract="0.73693094"
                           y3="3.61023"
                           yFract="0.49847677"
                           z3="1.83885"
                           zFract="0.25389629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4145"
                           xFract="0.74759849"
                           y3="5.49912"
                           yFract="0.75928226"
                           z3="7.12626"
                           zFract="0.98394703"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61744"
                           xFract="0.49947228"
                           y3="3.74523"
                           yFract="0.51711668"
                           z3="3.59242"
                           zFract="0.49601769"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64262"
                           xFract="0.50294897"
                           y3="5.51975"
                           yFract="0.76213072"
                           z3="5.30487"
                           zFract="0.7324615"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4001"
                           xFract="0.74561023"
                           y3="3.65136"
                           yFract="0.50415573"
                           z3="5.38985"
                           zFract="0.74419498"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47462"
                           xFract="0.75589946"
                           y3="5.30516"
                           yFract="0.73250154"
                           z3="3.57103"
                           zFract="0.4930643"/>
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                  <bondArray>
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                     <bond atomRefs2="a2 a20" order="S"/>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
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                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s5;s6;s6;s1;s4s8;s3s11;s6s8s11;;s6s8s9s13;s3s5s7s11s13s15;;s4s8s11;s2s18;s2s18s19;s8s18s19;s8s17s21;s14;s2s18s19s21s22;s15s22;s3s11s12s16;s2s10s18s20s24s26;s14s23s25;s8s11s15s16s18s24s26s27;s7s15s16s23s28s29;s14s22s24s25s28s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.964">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17123"
                           xFract="0.99015619"
                           y3="0.00126"
                           yFract="0.00017397"
                           z3="0.05819"
                           zFract="0.00803449"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20893"
                           xFract="0.99536156"
                           y3="1.89518"
                           yFract="0.26167397"
                           z3="1.89603"
                           zFract="0.26179133"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84707"
                           xFract="0.25503126"
                           y3="7.19852"
                           yFract="0.99392422"
                           z3="1.8165"
                           zFract="0.25081035"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8436"
                           xFract="0.25455214"
                           y3="1.80705"
                           yFract="0.24950556"
                           z3="0.01272"
                           zFract="0.00175629"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01654"
                           xFract="0.00228373"
                           y3="7.19699"
                           yFract="0.99371297"
                           z3="3.50645"
                           zFract="0.48414752"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.03192"
                           xFract="0.0044073"
                           y3="1.7925"
                           yFract="0.24749659"
                           z3="5.47966"
                           zFract="0.75659535"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.70349"
                           xFract="0.23520668"
                           y3="7.20711"
                           yFract="0.99511027"
                           z3="5.45692"
                           zFract="0.75345556"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89367"
                           xFract="0.26146548"
                           y3="1.8249"
                           yFract="0.25197017"
                           z3="3.7151"
                           zFract="0.51295653"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04111"
                           xFract="0.0056762"
                           y3="3.61659"
                           yFract="0.49935492"
                           z3="7.21876"
                           zFract="0.99671882"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20152"
                           xFract="0.99433844"
                           y3="5.29032"
                           yFract="0.73045253"
                           z3="1.83225"
                           zFract="0.25298501"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8548"
                           xFract="0.25609856"
                           y3="3.59565"
                           yFract="0.49646366"
                           z3="1.91202"
                           zFract="0.26399913"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.82047"
                           xFract="0.2513585"
                           y3="5.39034"
                           yFract="0.74426264"
                           z3="0.06135"
                           zFract="0.0084708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00244"
                           xFract="0.0003369"
                           y3="3.56928"
                           yFract="0.49282267"
                           z3="3.64089"
                           zFract="0.5027101"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="7.24244"
                           xFract="0.9999884"
                           y3="5.43441"
                           yFract="0.75034753"
                           z3="5.41241"
                           zFract="0.74730992"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81356"
                           xFract="0.25040442"
                           y3="3.74132"
                           yFract="0.51657682"
                           z3="5.51573"
                           zFract="0.76157566"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.80087"
                           xFract="0.24865227"
                           y3="5.39953"
                           yFract="0.74553153"
                           z3="3.62277"
                           zFract="0.50020821"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67628"
                           xFract="0.50759652"
                           y3="0.04069"
                           yFract="0.00561821"
                           z3="7.22031"
                           zFract="0.99693284"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53372"
                           xFract="0.48791278"
                           y3="1.76352"
                           yFract="0.24349522"
                           z3="1.82606"
                           zFract="0.25213033"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4565"
                           xFract="0.75339757"
                           y3="0.04728"
                           yFract="0.00652811"
                           z3="1.75255"
                           zFract="0.24198056"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48076"
                           xFract="0.75674723"
                           y3="1.76852"
                           yFract="0.24418559"
                           z3="0.0138"
                           zFract="0.00190541"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59111"
                           xFract="0.49583681"
                           y3="0.06254"
                           yFract="0.00863511"
                           z3="3.55441"
                           zFract="0.49076952"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70449"
                           xFract="0.51149157"
                           y3="1.79339"
                           yFract="0.24761948"
                           z3="5.45662"
                           zFract="0.75341414"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42709"
                           xFract="0.74933683"
                           y3="7.19606"
                           yFract="0.99358456"
                           z3="5.37212"
                           zFract="0.74174694"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37183"
                           xFract="0.7417069"
                           y3="1.76359"
                           yFract="0.24350489"
                           z3="3.64462"
                           zFract="0.50322512"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6207"
                           xFract="0.4999224"
                           y3="3.63087"
                           yFract="0.50132661"
                           z3="7.2221"
                           zFract="0.99717999"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61715"
                           xFract="0.49943224"
                           y3="5.51554"
                           yFract="0.76154943"
                           z3="1.83224"
                           zFract="0.25298363"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33628"
                           xFract="0.73679839"
                           y3="3.6146"
                           yFract="0.49908015"
                           z3="1.83204"
                           zFract="0.25295601"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4173"
                           xFract="0.74798509"
                           y3="5.50162"
                           yFract="0.75962744"
                           z3="7.13164"
                           zFract="0.98468987"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61381"
                           xFract="0.49897108"
                           y3="3.74148"
                           yFract="0.51659891"
                           z3="3.59251"
                           zFract="0.49603011"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64859"
                           xFract="0.50377327"
                           y3="5.51693"
                           yFract="0.76174135"
                           z3="5.31653"
                           zFract="0.73407144"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40427"
                           xFract="0.746186"
                           y3="3.65315"
                           yFract="0.50440288"
                           z3="5.39032"
                           zFract="0.74425987"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.48681"
                           xFract="0.75758258"
                           y3="5.30963"
                           yFract="0.73311873"
                           z3="3.56477"
                           zFract="0.49219996"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a31" order="S"/>
                     <bond atomRefs2="a14 a32" order="S"/>
                     <bond atomRefs2="a14 a23" order="S"/>
                     <bond atomRefs2="a14 a28" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;s6;s6;;s4s8;s3s11;s6s8s11;;s6s8s9s13;s3s5s7s11s13s15;;s4s8s11;s1s2s18;s1s2s18s19;s8s18s19;s8s17s21;s14;s2s18s19s21s22;s15s22;s3s11s12s16;s2s10s18s20s24s26;s14s23s25;s8s11s15s16s18s24s26s27;s7s15s16s23s25s28s29;s14s22s24s25s28s29s30;s10s14s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.965">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16849"
                           xFract="0.98977787"
                           y3="0.00243"
                           yFract="0.00033552"
                           z3="0.05464"
                           zFract="0.00754433"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20912"
                           xFract="0.9953878"
                           y3="1.88914"
                           yFract="0.26084001"
                           z3="1.8982"
                           zFract="0.26209095"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83991"
                           xFract="0.25404265"
                           y3="7.19986"
                           yFract="0.99410924"
                           z3="1.81855"
                           zFract="0.2510934"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84684"
                           xFract="0.2549995"
                           y3="1.81066"
                           yFract="0.250004"
                           z3="0.00774"
                           zFract="0.00106869"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01506"
                           xFract="0.00207939"
                           y3="7.19125"
                           yFract="0.99292042"
                           z3="3.51012"
                           zFract="0.48465424"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.01969"
                           xFract="0.00271867"
                           y3="1.79878"
                           yFract="0.24836369"
                           z3="5.4812"
                           zFract="0.75680799"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69883"
                           xFract="0.23456325"
                           y3="7.2099"
                           yFract="0.99549549"
                           z3="5.45816"
                           zFract="0.75362677"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.89159"
                           xFract="0.26117829"
                           y3="1.82119"
                           yFract="0.25145792"
                           z3="3.71273"
                           zFract="0.5126293"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.0412"
                           xFract="0.00568862"
                           y3="3.62076"
                           yFract="0.49993069"
                           z3="7.21681"
                           zFract="0.99644958"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19448"
                           xFract="0.9933664"
                           y3="5.2976"
                           yFract="0.73145771"
                           z3="1.83507"
                           zFract="0.25337438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85869"
                           xFract="0.25663567"
                           y3="3.59599"
                           yFract="0.49651061"
                           z3="1.91439"
                           zFract="0.26432636"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81716"
                           xFract="0.25090148"
                           y3="5.38416"
                           yFract="0.74340934"
                           z3="0.05332"
                           zFract="0.00736207"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.24055"
                           xFract="0.99972744"
                           y3="3.57256"
                           yFract="0.49327555"
                           z3="3.64208"
                           zFract="0.50287441"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00015"
                           xFract="0.00002071"
                           y3="5.43697"
                           yFract="0.750701"
                           z3="5.41798"
                           zFract="0.74807898"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81697"
                           xFract="0.25087525"
                           y3="3.72468"
                           yFract="0.51427928"
                           z3="5.51434"
                           zFract="0.76138374"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.81773"
                           xFract="0.25098018"
                           y3="5.41143"
                           yFract="0.7471746"
                           z3="3.62198"
                           zFract="0.50009914"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.67136"
                           xFract="0.5069172"
                           y3="0.04492"
                           yFract="0.00620226"
                           z3="7.22141"
                           zFract="0.99708472"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53143"
                           xFract="0.48759659"
                           y3="1.76389"
                           yFract="0.24354631"
                           z3="1.83255"
                           zFract="0.25302643"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45596"
                           xFract="0.75332301"
                           y3="0.04765"
                           yFract="0.0065792"
                           z3="1.75676"
                           zFract="0.24256185"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4852"
                           xFract="0.75736028"
                           y3="1.75988"
                           yFract="0.24299264"
                           z3="0.01167"
                           zFract="0.00161132"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59372"
                           xFract="0.49619718"
                           y3="0.06122"
                           yFract="0.00845285"
                           z3="3.55305"
                           zFract="0.49058174"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70271"
                           xFract="0.5112458"
                           y3="1.79055"
                           yFract="0.24722735"
                           z3="5.45451"
                           zFract="0.75312281"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.42963"
                           xFract="0.74968754"
                           y3="7.20647"
                           yFract="0.9950219"
                           z3="5.3707"
                           zFract="0.74155087"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37521"
                           xFract="0.74217358"
                           y3="1.76582"
                           yFract="0.24381279"
                           z3="3.64527"
                           zFract="0.50331487"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61052"
                           xFract="0.49851682"
                           y3="3.62343"
                           yFract="0.50029934"
                           z3="7.2154"
                           zFract="0.9962549"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62128"
                           xFract="0.50000249"
                           y3="5.50695"
                           yFract="0.76036338"
                           z3="1.82745"
                           zFract="0.25232226"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33564"
                           xFract="0.73671002"
                           y3="3.61849"
                           yFract="0.49961726"
                           z3="1.82471"
                           zFract="0.25194394"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.41998"
                           xFract="0.74835513"
                           y3="5.50322"
                           yFract="0.75984836"
                           z3="7.13774"
                           zFract="0.98553212"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61028"
                           xFract="0.49848368"
                           y3="3.7367"
                           yFract="0.51593892"
                           z3="3.59312"
                           zFract="0.49611434"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65399"
                           xFract="0.50451887"
                           y3="5.51399"
                           yFract="0.76133541"
                           z3="5.32855"
                           zFract="0.73573108"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40855"
                           xFract="0.74677695"
                           y3="3.65449"
                           yFract="0.5045879"
                           z3="5.39123"
                           zFract="0.74438552"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49845"
                           xFract="0.75918975"
                           y3="5.31533"
                           yFract="0.73390575"
                           z3="3.55895"
                           zFract="0.49139637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;s6;s6;;s4s8;s3s11;s2s10;s5s7s9;s6s8s9s14;s3s5s7s11s14s15;;s4s8s11;s1s2s18;s1s2s18s19;s8s18s19;s8s17s21;;s2s13s18s19s21s22;s15s22;s3s11s12s16;s2s10s13s18s20s24s26;s23s25;s8s11s15s16s18s24s26s27;s7s15s16s23s25s28s29;s13s22s24s25s28s29s30;s10s13s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.966">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1669"
                           xFract="0.98955834"
                           y3="0.00336"
                           yFract="0.00046393"
                           z3="0.05105"
                           zFract="0.00704865"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.20977"
                           xFract="0.99547754"
                           y3="1.88285"
                           yFract="0.25997152"
                           z3="1.89974"
                           zFract="0.26230358"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.83218"
                           xFract="0.25297534"
                           y3="7.20145"
                           yFract="0.99432877"
                           z3="1.82016"
                           zFract="0.2513157"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84958"
                           xFract="0.25537782"
                           y3="1.8141"
                           yFract="0.25047898"
                           z3="0.00285"
                           zFract="0.00039351"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01349"
                           xFract="0.00186261"
                           y3="7.18601"
                           yFract="0.99219692"
                           z3="3.5143"
                           zFract="0.48523139"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="0.00758"
                           xFract="0.0010466"
                           y3="1.80496"
                           yFract="0.24921699"
                           z3="5.48221"
                           zFract="0.75694744"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69506"
                           xFract="0.23404272"
                           y3="7.21276"
                           yFract="0.99589038"
                           z3="5.45938"
                           zFract="0.75379522"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88887"
                           xFract="0.26080273"
                           y3="1.81766"
                           yFract="0.25097052"
                           z3="3.71044"
                           zFract="0.51231311"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.04069"
                           xFract="0.00561821"
                           y3="3.62471"
                           yFract="0.50047608"
                           z3="7.21527"
                           zFract="0.99623695"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18805"
                           xFract="0.99247859"
                           y3="5.30527"
                           yFract="0.73251673"
                           z3="1.8372"
                           zFract="0.25366847"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86215"
                           xFract="0.2571134"
                           y3="3.59641"
                           yFract="0.4965686"
                           z3="1.91584"
                           zFract="0.26452657"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81395"
                           xFract="0.25045827"
                           y3="5.37881"
                           yFract="0.74267065"
                           z3="0.04551"
                           zFract="0.00628372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23646"
                           xFract="0.99916272"
                           y3="3.5757"
                           yFract="0.4937091"
                           z3="3.64369"
                           zFract="0.50309671"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00027"
                           xFract="0.00003728"
                           y3="5.43943"
                           yFract="0.75104066"
                           z3="5.42343"
                           zFract="0.74883148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82054"
                           xFract="0.25136817"
                           y3="3.70768"
                           yFract="0.51193203"
                           z3="5.51217"
                           zFract="0.76108412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.83379"
                           xFract="0.25319764"
                           y3="5.42341"
                           yFract="0.74882872"
                           z3="3.62125"
                           zFract="0.49999834"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66596"
                           xFract="0.50617161"
                           y3="0.04861"
                           yFract="0.00671175"
                           z3="7.22244"
                           zFract="0.99722693"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52997"
                           xFract="0.487395"
                           y3="1.76484"
                           yFract="0.24367748"
                           z3="1.83851"
                           zFract="0.25384935"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45514"
                           xFract="0.75320979"
                           y3="0.0475"
                           yFract="0.00655849"
                           z3="1.76162"
                           zFract="0.24323288"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48914"
                           xFract="0.75790429"
                           y3="1.75244"
                           yFract="0.24196537"
                           z3="0.00946"
                           zFract="0.00130617"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59654"
                           xFract="0.49658655"
                           y3="0.05918"
                           yFract="0.00817118"
                           z3="3.55247"
                           zFract="0.49050165"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.70035"
                           xFract="0.51091995"
                           y3="1.78804"
                           yFract="0.24688078"
                           z3="5.45241"
                           zFract="0.75283285"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43254"
                           xFract="0.75008933"
                           y3="7.21692"
                           yFract="0.99646477"
                           z3="5.3691"
                           zFract="0.74132996"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.37895"
                           xFract="0.74268998"
                           y3="1.76847"
                           yFract="0.24417869"
                           z3="3.64567"
                           zFract="0.5033701"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60098"
                           xFract="0.4971996"
                           y3="3.61626"
                           yFract="0.49930936"
                           z3="7.20914"
                           zFract="0.99539056"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62565"
                           xFract="0.50060587"
                           y3="5.4982"
                           yFract="0.75915523"
                           z3="1.82231"
                           zFract="0.25161256"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33528"
                           xFract="0.73666031"
                           y3="3.62187"
                           yFract="0.50008395"
                           z3="1.81689"
                           zFract="0.2508642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42249"
                           xFract="0.7487017"
                           y3="5.50395"
                           yFract="0.75994916"
                           z3="7.14449"
                           zFract="0.98646411"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60693"
                           xFract="0.49802113"
                           y3="3.73099"
                           yFract="0.51515052"
                           z3="3.59429"
                           zFract="0.49627588"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65886"
                           xFract="0.50519128"
                           y3="5.51095"
                           yFract="0.76091567"
                           z3="5.34087"
                           zFract="0.73743214"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.4129"
                           xFract="0.74737757"
                           y3="3.65541"
                           yFract="0.50471493"
                           z3="5.39258"
                           zFract="0.74457192"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50938"
                           xFract="0.76069889"
                           y3="5.32215"
                           yFract="0.73484741"
                           z3="3.55367"
                           zFract="0.49066734"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
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                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
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                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
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                     <bond atomRefs2="a6 a15" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
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                     <bond atomRefs2="a10 a13" order="S"/>
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                     <bond atomRefs2="a12 a26" order="S"/>
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                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;s6;s6;;s4s8;s3s11;s2s10;s5s7s9;s6s8s9s14;s3s5s7s11s14s15;;s4s8s11;s1s2s18;s1s2s18s19;s8s18s19;s8s15s17s21;;s2s13s18s19s21s22;s15s22;s3s11s12s16;s2s10s13s18s20s24s26;s23s25;s8s11s15s16s18s24s26s27;s7s15s16s23s25s28s29;s13s22s24s25s28s29s30;s10s13s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.967">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16644"
                           xFract="0.98949482"
                           y3="0.00404"
                           yFract="0.00055782"
                           z3="0.04747"
                           zFract="0.00655434"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21085"
                           xFract="0.99562666"
                           y3="1.87636"
                           yFract="0.25907543"
                           z3="1.90066"
                           zFract="0.26243061"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82398"
                           xFract="0.25184314"
                           y3="7.20323"
                           yFract="0.99457454"
                           z3="1.8213"
                           zFract="0.25147311"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85179"
                           xFract="0.25568296"
                           y3="1.81733"
                           yFract="0.25092495"
                           z3="7.24063"
                           zFract="0.99973849"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01187"
                           xFract="0.00163893"
                           y3="7.18129"
                           yFract="0.99154521"
                           z3="3.51898"
                           zFract="0.48587758"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.23822"
                           xFract="0.99940573"
                           y3="1.8110"
                           yFract="0.25005095"
                           z3="5.48268"
                           zFract="0.75701233"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69217"
                           xFract="0.23364369"
                           y3="7.21568"
                           yFract="0.99629356"
                           z3="5.46058"
                           zFract="0.75396091"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88548"
                           xFract="0.26033466"
                           y3="1.81429"
                           yFract="0.25050521"
                           z3="3.70826"
                           zFract="0.51201211"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03962"
                           xFract="0.00547047"
                           y3="3.62842"
                           yFract="0.50098833"
                           z3="7.21419"
                           zFract="0.99608783"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18231"
                           xFract="0.99168605"
                           y3="5.31329"
                           yFract="0.73362408"
                           z3="1.83858"
                           zFract="0.25385901"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86509"
                           xFract="0.25751934"
                           y3="3.59693"
                           yFract="0.4966404"
                           z3="1.91641"
                           zFract="0.26460527"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81085"
                           xFract="0.25003024"
                           y3="5.37431"
                           yFract="0.74204932"
                           z3="0.03795"
                           zFract="0.00523989"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23276"
                           xFract="0.99865185"
                           y3="3.5787"
                           yFract="0.49412332"
                           z3="3.64566"
                           zFract="0.50336872"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00033"
                           xFract="0.00004556"
                           y3="5.44176"
                           yFract="0.75136237"
                           z3="5.42869"
                           zFract="0.74955775"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8242"
                           xFract="0.25187352"
                           y3="3.69045"
                           yFract="0.50955302"
                           z3="5.50917"
                           zFract="0.7606699"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.84901"
                           xFract="0.25529912"
                           y3="5.43538"
                           yFract="0.75048146"
                           z3="3.62061"
                           zFract="0.49990998"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.66012"
                           xFract="0.50536526"
                           y3="0.05175"
                           yFract="0.0071453"
                           z3="7.22342"
                           zFract="0.99736225"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52934"
                           xFract="0.48730802"
                           y3="1.76634"
                           yFract="0.24388459"
                           z3="1.8439"
                           zFract="0.25459356"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45402"
                           xFract="0.75305515"
                           y3="0.04687"
                           yFract="0.0064715"
                           z3="1.76708"
                           zFract="0.24398676"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49254"
                           xFract="0.75837374"
                           y3="1.74622"
                           yFract="0.24110655"
                           z3="0.00722"
                           zFract="0.00099689"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.59956"
                           xFract="0.49700353"
                           y3="0.05644"
                           yFract="0.00779286"
                           z3="3.55266"
                           zFract="0.49052789"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69745"
                           xFract="0.51051954"
                           y3="1.78586"
                           yFract="0.24657978"
                           z3="5.4503"
                           zFract="0.75254152"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43578"
                           xFract="0.75053669"
                           y3="7.22732"
                           yFract="0.99790073"
                           z3="5.36734"
                           zFract="0.74108695"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.3830"
                           xFract="0.74324918"
                           y3="1.77154"
                           yFract="0.24460257"
                           z3="3.6458"
                           zFract="0.50338805"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59215"
                           xFract="0.49598041"
                           y3="3.60938"
                           yFract="0.49835941"
                           z3="7.20335"
                           zFract="0.99459111"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6302"
                           xFract="0.5012341"
                           y3="5.48939"
                           yFract="0.75793881"
                           z3="1.81683"
                           zFract="0.25085592"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33522"
                           xFract="0.73665203"
                           y3="3.62471"
                           yFract="0.50047608"
                           z3="1.80861"
                           zFract="0.24972095"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4248"
                           xFract="0.74902065"
                           y3="5.50387"
                           yFract="0.75993811"
                           z3="7.15183"
                           zFract="0.98747757"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60389"
                           xFract="0.49760139"
                           y3="3.72446"
                           yFract="0.5142489"
                           z3="3.59601"
                           zFract="0.49651337"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66321"
                           xFract="0.5057919"
                           y3="5.50782"
                           yFract="0.7604835"
                           z3="5.3534"
                           zFract="0.7391622"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41725"
                           xFract="0.74797819"
                           y3="3.65595"
                           yFract="0.50478949"
                           z3="5.39434"
                           zFract="0.74481493"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51944"
                           xFract="0.76208791"
                           y3="5.32999"
                           yFract="0.73592991"
                           z3="3.54901"
                           zFract="0.49002392"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;;s4;;s8;s3s11;s2s6s10;s5s7s9;s4s8s9s14;s3s5s7s11s14s15;s4;s8s11;s1s2s18;s1s2s18s19;s8s18s19;s4s8s15s17s21;;s2s6s13s18s19s21s22;s4s15s22;s3s11s12s16;s2s10s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s7s15s16s23s25s28s29;s6s13s22s24s25s28s29s30;s10s13s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.968">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.1671"
                           xFract="0.98958595"
                           y3="0.00448"
                           yFract="0.00061857"
                           z3="0.04391"
                           zFract="0.0060628"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21236"
                           xFract="0.99583515"
                           y3="1.86973"
                           yFract="0.25816"
                           z3="1.90098"
                           zFract="0.26247479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.81539"
                           xFract="0.25065709"
                           y3="7.20518"
                           yFract="0.99484379"
                           z3="1.82195"
                           zFract="0.25156285"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85341"
                           xFract="0.25590664"
                           y3="1.82031"
                           yFract="0.25133641"
                           z3="7.23606"
                           zFract="0.99910749"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01022"
                           xFract="0.00141111"
                           y3="7.17711"
                           yFract="0.99096807"
                           z3="3.52416"
                           zFract="0.4865928"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22663"
                           xFract="0.99780546"
                           y3="1.81691"
                           yFract="0.25086696"
                           z3="5.4826"
                           zFract="0.75700129"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69013"
                           xFract="0.23336202"
                           y3="7.21869"
                           yFract="0.99670916"
                           z3="5.46175"
                           zFract="0.75412246"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.88141"
                           xFract="0.2597727"
                           y3="1.81108"
                           yFract="0.25006199"
                           z3="3.70618"
                           zFract="0.51172492"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03799"
                           xFract="0.00524541"
                           y3="3.63187"
                           yFract="0.50146468"
                           z3="7.21359"
                           zFract="0.99600498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17736"
                           xFract="0.99100258"
                           y3="5.32158"
                           yFract="0.73476871"
                           z3="1.83919"
                           zFract="0.25394324"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86745"
                           xFract="0.25784519"
                           y3="3.59759"
                           yFract="0.49673153"
                           z3="1.91614"
                           zFract="0.26456799"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80787"
                           xFract="0.24961878"
                           y3="5.37065"
                           yFract="0.74154397"
                           z3="0.03066"
                           zFract="0.00423333"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2295"
                           xFract="0.99820173"
                           y3="3.58157"
                           yFract="0.49451959"
                           z3="3.64794"
                           zFract="0.50368352"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00037"
                           xFract="0.00005109"
                           y3="5.44393"
                           yFract="0.75166199"
                           z3="5.43375"
                           zFract="0.7502564"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82787"
                           xFract="0.25238025"
                           y3="3.67309"
                           yFract="0.50715607"
                           z3="5.50531"
                           zFract="0.76013694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.86336"
                           xFract="0.25728047"
                           y3="5.44725"
                           yFract="0.75212039"
                           z3="3.62009"
                           zFract="0.49983818"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.65388"
                           xFract="0.50450368"
                           y3="0.05432"
                           yFract="0.00750015"
                           z3="7.22439"
                           zFract="0.99749618"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.52951"
                           xFract="0.48733149"
                           y3="1.76836"
                           yFract="0.2441635"
                           z3="1.84873"
                           zFract="0.25526046"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45263"
                           xFract="0.75286323"
                           y3="0.04578"
                           yFract="0.006321"
                           z3="1.77307"
                           zFract="0.24481382"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49534"
                           xFract="0.75876034"
                           y3="1.74122"
                           yFract="0.24041619"
                           z3="0.0050"
                           zFract="0.00069037"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6028"
                           xFract="0.49745089"
                           y3="0.05302"
                           yFract="0.00732065"
                           z3="3.55357"
                           zFract="0.49065353"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69406"
                           xFract="0.51005147"
                           y3="1.78398"
                           yFract="0.24632021"
                           z3="5.44815"
                           zFract="0.75224466"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43928"
                           xFract="0.75101995"
                           y3="7.23756"
                           yFract="0.9993146"
                           z3="5.36548"
                           zFract="0.74083013"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.38732"
                           xFract="0.74384565"
                           y3="1.77503"
                           yFract="0.24508445"
                           z3="3.64564"
                           zFract="0.50336595"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58413"
                           xFract="0.49487306"
                           y3="3.60281"
                           yFract="0.49745227"
                           z3="7.19806"
                           zFract="0.9938607"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63487"
                           xFract="0.5018789"
                           y3="5.48058"
                           yFract="0.75672238"
                           z3="1.81102"
                           zFract="0.25005371"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33543"
                           xFract="0.73668102"
                           y3="3.62699"
                           yFract="0.50079088"
                           z3="1.79992"
                           zFract="0.2485211"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42689"
                           xFract="0.74930922"
                           y3="5.50303"
                           yFract="0.75982213"
                           z3="7.15969"
                           zFract="0.98856283"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60121"
                           xFract="0.49723135"
                           y3="3.71719"
                           yFract="0.51324511"
                           z3="3.59831"
                           zFract="0.49683094"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66708"
                           xFract="0.50632625"
                           y3="5.5046"
                           yFract="0.7600389"
                           z3="5.36608"
                           zFract="0.74091297"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42157"
                           xFract="0.74857467"
                           y3="3.65616"
                           yFract="0.50481849"
                           z3="5.39649"
                           zFract="0.74511179"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52849"
                           xFract="0.76333748"
                           y3="5.33874"
                           yFract="0.73713805"
                           z3="3.54504"
                           zFract="0.48947577"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a32" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
                     <bond atomRefs2="a23 a30" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;;s4;;s8;s3s11;s2s6s10;s5s7s9;s4s8s9s14;s3s5s7s11s14s15;s4;s8s11;s1s2s18;s1s2s19;s8s18s19;s4s8s15s17s21;;s2s6s13s18s19s21s22;s4s15s22;s3s11s12s16;s2s10s13s18s20s24s26;s23s25;s8s11s15s16s18s22s24s26s27;s7s15s16s23s25s28s29;s6s13s22s24s25s28s29s30;s10s13s23s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.969">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.16885"
                           xFract="0.98982758"
                           y3="0.00466"
                           yFract="0.00064342"
                           z3="0.0404"
                           zFract="0.00557817"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.2143"
                           xFract="0.99610302"
                           y3="1.86302"
                           yFract="0.25723353"
                           z3="1.90072"
                           zFract="0.2624389"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.8065"
                           xFract="0.24942962"
                           y3="7.20727"
                           yFract="0.99513236"
                           z3="1.8221"
                           zFract="0.25158356"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85442"
                           xFract="0.2560461"
                           y3="1.82302"
                           yFract="0.25171059"
                           z3="7.2317"
                           zFract="0.99850549"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00858"
                           xFract="0.00118467"
                           y3="7.17351"
                           yFract="0.990471"
                           z3="3.52986"
                           zFract="0.48737981"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2154"
                           xFract="0.9962549"
                           y3="1.82266"
                           yFract="0.25166089"
                           z3="5.48199"
                           zFract="0.75691706"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.68895"
                           xFract="0.23319909"
                           y3="7.22179"
                           yFract="0.99713719"
                           z3="5.46291"
                           zFract="0.75428262"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87667"
                           xFract="0.25911823"
                           y3="1.80798"
                           yFract="0.24963397"
                           z3="3.70419"
                           zFract="0.51145015"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03584"
                           xFract="0.00494855"
                           y3="3.63504"
                           yFract="0.50190238"
                           z3="7.2135"
                           zFract="0.99599256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17328"
                           xFract="0.99043924"
                           y3="5.3301"
                           yFract="0.73594509"
                           z3="1.83899"
                           zFract="0.25391562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86919"
                           xFract="0.25808544"
                           y3="3.59841"
                           yFract="0.49684475"
                           z3="1.91505"
                           zFract="0.26441749"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80503"
                           xFract="0.24922665"
                           y3="5.36781"
                           yFract="0.74115184"
                           z3="0.02366"
                           zFract="0.00326682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22673"
                           xFract="0.99781927"
                           y3="3.58434"
                           yFract="0.49490205"
                           z3="3.65044"
                           zFract="0.50402871"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0004"
                           xFract="0.00005523"
                           y3="5.4459"
                           yFract="0.75193399"
                           z3="5.43857"
                           zFract="0.75092192"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83149"
                           xFract="0.25288007"
                           y3="3.6557"
                           yFract="0.50475497"
                           z3="5.50058"
                           zFract="0.75948385"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87681"
                           xFract="0.25913756"
                           y3="5.45895"
                           yFract="0.75373585"
                           z3="3.61974"
                           zFract="0.49978985"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.64729"
                           xFract="0.50359377"
                           y3="0.05633"
                           yFract="0.00777768"
                           z3="7.22536"
                           zFract="0.99763011"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53048"
                           xFract="0.48746542"
                           y3="1.77084"
                           yFract="0.24450592"
                           z3="1.85296"
                           zFract="0.25584451"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.45094"
                           xFract="0.75262988"
                           y3="0.04428"
                           yFract="0.00611389"
                           z3="1.77953"
                           zFract="0.24570578"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4975"
                           xFract="0.75905858"
                           y3="1.73744"
                           yFract="0.23989427"
                           z3="0.00286"
                           zFract="0.00039489"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60625"
                           xFract="0.49792724"
                           y3="0.04893"
                           yFract="0.00675593"
                           z3="3.55518"
                           zFract="0.49087583"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.69022"
                           xFract="0.50952127"
                           y3="1.78241"
                           yFract="0.24610343"
                           z3="5.44594"
                           zFract="0.75193952"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44299"
                           xFract="0.7515322"
                           y3="0.0050"
                           yFract="0.00069037"
                           z3="5.36357"
                           zFract="0.74056641"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39187"
                           xFract="0.74447389"
                           y3="1.77896"
                           yFract="0.24562708"
                           z3="3.64518"
                           zFract="0.50330244"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57695"
                           xFract="0.49388169"
                           y3="3.59654"
                           yFract="0.49658655"
                           z3="7.19329"
                           zFract="0.99320209"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63961"
                           xFract="0.50253337"
                           y3="5.47183"
                           yFract="0.75551424"
                           z3="1.8049"
                           zFract="0.2492087"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33593"
                           xFract="0.73675006"
                           y3="3.62869"
                           yFract="0.50102561"
                           z3="1.79088"
                           zFract="0.24727291"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.42874"
                           xFract="0.74956465"
                           y3="5.5015"
                           yFract="0.75961088"
                           z3="7.16801"
                           zFract="0.9897116"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59898"
                           xFract="0.49692345"
                           y3="3.70927"
                           yFract="0.51215156"
                           z3="3.60116"
                           zFract="0.49722445"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67051"
                           xFract="0.50679984"
                           y3="5.50133"
                           yFract="0.7595874"
                           z3="5.37886"
                           zFract="0.74267755"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42579"
                           xFract="0.74915734"
                           y3="3.65607"
                           yFract="0.50480606"
                           z3="5.39901"
                           zFract="0.74545973"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53641"
                           xFract="0.76443102"
                           y3="5.34827"
                           yFract="0.73845389"
                           z3="3.54182"
                           zFract="0.48903117"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;;s4;;s8;s3s11;s2s6s10;s5s7s9;s4s8s9s14;s3s5s7s11s14s15;s4;s8s11;s1s2s18;s1s2s19;s8s18s19;s4s8s15s17s21;s6s17s21s22;s2s6s13s18s19s21s22s23;s4s15s22;s3s11s12s16;s2s10s13s18s20s24s26;s25;s8s11s15s16s18s22s24s26s27;s7s15s16s25s28s29;s6s13s22s24s25s28s29s30;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.970">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17165"
                           xFract="0.99021418"
                           y3="0.00461"
                           yFract="0.00063652"
                           z3="0.03695"
                           zFract="0.00510181"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21664"
                           xFract="0.99642611"
                           y3="1.85628"
                           yFract="0.25630291"
                           z3="1.89988"
                           zFract="0.26232291"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.79738"
                           xFract="0.24817039"
                           y3="7.20947"
                           yFract="0.99543612"
                           z3="1.82175"
                           zFract="0.25153524"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85477"
                           xFract="0.25609442"
                           y3="1.82542"
                           yFract="0.25204197"
                           z3="7.22762"
                           zFract="0.99794215"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00699"
                           xFract="0.00096513"
                           y3="7.1705"
                           yFract="0.9900554"
                           z3="3.53605"
                           zFract="0.48823449"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20462"
                           xFract="0.99476647"
                           y3="1.82823"
                           yFract="0.25242995"
                           z3="5.48084"
                           zFract="0.75675828"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.6886"
                           xFract="0.23315076"
                           y3="7.22499"
                           yFract="0.99757902"
                           z3="5.46404"
                           zFract="0.75443865"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.87127"
                           xFract="0.25837263"
                           y3="1.80497"
                           yFract="0.24921837"
                           z3="3.70228"
                           zFract="0.51118643"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03322"
                           xFract="0.0045868"
                           y3="3.63792"
                           yFract="0.50230003"
                           z3="7.21391"
                           zFract="0.99604917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17015"
                           xFract="0.99000707"
                           y3="5.33879"
                           yFract="0.73714495"
                           z3="1.83797"
                           zFract="0.25377479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87028"
                           xFract="0.25823594"
                           y3="3.59941"
                           yFract="0.49698282"
                           z3="1.91321"
                           zFract="0.26416343"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80234"
                           xFract="0.24885523"
                           y3="5.36578"
                           yFract="0.74087155"
                           z3="0.01696"
                           zFract="0.00234173"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22447"
                           xFract="0.99750722"
                           y3="3.58702"
                           yFract="0.49527209"
                           z3="3.6531"
                           zFract="0.50439598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00045"
                           xFract="0.00006213"
                           y3="5.44766"
                           yFract="0.752177"
                           z3="5.44313"
                           zFract="0.75155153"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8350"
                           xFract="0.25336471"
                           y3="3.63838"
                           yFract="0.50236354"
                           z3="5.49496"
                           zFract="0.75870788"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88936"
                           xFract="0.26087038"
                           y3="5.4704"
                           yFract="0.75531679"
                           z3="3.61956"
                           zFract="0.499765"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.6404"
                           xFract="0.50264245"
                           y3="0.05777"
                           yFract="0.0079765"
                           z3="7.22637"
                           zFract="0.99776956"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.5322"
                           xFract="0.48770291"
                           y3="1.77375"
                           yFract="0.24490771"
                           z3="1.85661"
                           zFract="0.25634848"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44897"
                           xFract="0.75235788"
                           y3="0.04242"
                           yFract="0.00585707"
                           z3="1.78639"
                           zFract="0.24665296"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49899"
                           xFract="0.75926431"
                           y3="1.73483"
                           yFract="0.2395339"
                           z3="0.00086"
                           zFract="0.00011874"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.60991"
                           xFract="0.49843259"
                           y3="0.04423"
                           yFract="0.00610699"
                           z3="3.55745"
                           zFract="0.49118926"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68597"
                           xFract="0.50893445"
                           y3="1.78112"
                           yFract="0.24592532"
                           z3="5.44364"
                           zFract="0.75162195"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44686"
                           xFract="0.75206654"
                           y3="0.01461"
                           yFract="0.00201725"
                           z3="5.36165"
                           zFract="0.74030131"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.39661"
                           xFract="0.74512836"
                           y3="1.78332"
                           yFract="0.24622908"
                           z3="3.64439"
                           zFract="0.50319336"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57067"
                           xFract="0.49301459"
                           y3="3.59061"
                           yFract="0.49576777"
                           z3="7.18906"
                           zFract="0.99261804"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64436"
                           xFract="0.50318922"
                           y3="5.46318"
                           yFract="0.7543199"
                           z3="1.79849"
                           zFract="0.24832365"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33673"
                           xFract="0.73686052"
                           y3="3.62982"
                           yFract="0.50118163"
                           z3="1.78154"
                           zFract="0.24598331"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43034"
                           xFract="0.74978557"
                           y3="5.49934"
                           yFract="0.75931264"
                           z3="7.17673"
                           zFract="0.9909156"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59725"
                           xFract="0.49668458"
                           y3="3.7008"
                           yFract="0.51098208"
                           z3="3.60456"
                           zFract="0.4976939"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67352"
                           xFract="0.50721544"
                           y3="5.4980"
                           yFract="0.75912762"
                           z3="5.39168"
                           zFract="0.74444765"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42987"
                           xFract="0.74972068"
                           y3="3.65574"
                           yFract="0.5047605"
                           z3="5.40188"
                           zFract="0.745856"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54308"
                           xFract="0.76535197"
                           y3="5.35847"
                           yFract="0.73986224"
                           z3="3.5394"
                           zFract="0.48869703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a1 a20" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;;s4;;s8;s3s11;s2s6s10;s5s7s9;s4s8s9s14;s3s5s7s11s14s15;s4;s8s11;s1s2s18;s1s2s19;s8s18s19;s4s8s15s17s21;s6s17s21s22;s2s6s13s18s19s21s22s23;s4s15s22;s3s11s12s16;s2s10s13s18s20s24s26;s25;s8s11s15s16s18s22s24s26s27;s7s15s16s25s28s29;s6s13s22s24s25s28s29s30;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.971">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.17544"
                           xFract="0.99073748"
                           y3="0.00434"
                           yFract="0.00059924"
                           z3="0.03359"
                           zFract="0.00463789"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.21936"
                           xFract="0.99680167"
                           y3="1.84956"
                           yFract="0.25537506"
                           z3="1.89848"
                           zFract="0.26212961"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78813"
                           xFract="0.24689321"
                           y3="7.21178"
                           yFract="0.99575507"
                           z3="1.8209"
                           zFract="0.25141788"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85443"
                           xFract="0.25604748"
                           y3="1.82748"
                           yFract="0.2523264"
                           z3="7.22385"
                           zFract="0.99742162"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00548"
                           xFract="0.00075664"
                           y3="7.16813"
                           yFract="0.98972817"
                           z3="3.54274"
                           zFract="0.4891582"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19435"
                           xFract="0.99334845"
                           y3="1.83361"
                           yFract="0.25317279"
                           z3="5.47916"
                           zFract="0.75652632"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.68905"
                           xFract="0.2332129"
                           y3="7.22831"
                           yFract="0.99803742"
                           z3="5.46514"
                           zFract="0.75459053"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.86521"
                           xFract="0.25753591"
                           y3="1.80202"
                           yFract="0.24881105"
                           z3="3.70042"
                           zFract="0.51092962"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.03015"
                           xFract="0.00416291"
                           y3="3.6405"
                           yFract="0.50265626"
                           z3="7.21483"
                           zFract="0.99617619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16802"
                           xFract="0.98971298"
                           y3="5.3476"
                           yFract="0.73836138"
                           z3="1.83612"
                           zFract="0.25351935"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87068"
                           xFract="0.25829117"
                           y3="3.60061"
                           yFract="0.49714851"
                           z3="1.91064"
                           zFract="0.26380858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79981"
                           xFract="0.24850591"
                           y3="5.36452"
                           yFract="0.74069758"
                           z3="0.01055"
                           zFract="0.00145667"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22275"
                           xFract="0.99726974"
                           y3="3.58965"
                           yFract="0.49563522"
                           z3="3.65584"
                           zFract="0.5047743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00054"
                           xFract="0.00007456"
                           y3="5.44918"
                           yFract="0.75238688"
                           z3="5.4474"
                           zFract="0.7521411"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83832"
                           xFract="0.25382311"
                           y3="3.62123"
                           yFract="0.49999558"
                           z3="5.48847"
                           zFract="0.75781178"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90101"
                           xFract="0.26247894"
                           y3="5.48153"
                           yFract="0.75685355"
                           z3="3.61958"
                           zFract="0.49976776"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.63325"
                           xFract="0.50165522"
                           y3="0.05867"
                           yFract="0.00810077"
                           z3="7.22742"
                           zFract="0.99791454"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53464"
                           xFract="0.4880398"
                           y3="1.77703"
                           yFract="0.2453606"
                           z3="1.85968"
                           zFract="0.25677236"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44674"
                           xFract="0.75204998"
                           y3="0.04024"
                           yFract="0.00555607"
                           z3="1.79356"
                           zFract="0.24764295"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49977"
                           xFract="0.75937201"
                           y3="1.73338"
                           yFract="0.23933369"
                           z3="7.24155"
                           zFract="0.99986552"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61378"
                           xFract="0.49896693"
                           y3="0.03896"
                           yFract="0.00537934"
                           z3="3.56035"
                           zFract="0.49158967"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.68138"
                           xFract="0.5083007"
                           y3="1.78007"
                           yFract="0.24578034"
                           z3="5.44124"
                           zFract="0.75129057"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45084"
                           xFract="0.75261608"
                           y3="0.02379"
                           yFract="0.00328477"
                           z3="5.35979"
                           zFract="0.74004449"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40149"
                           xFract="0.74580215"
                           y3="1.7881"
                           yFract="0.24688907"
                           z3="3.64327"
                           zFract="0.50303872"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56532"
                           xFract="0.4922759"
                           y3="3.58501"
                           yFract="0.49499456"
                           z3="7.18539"
                           zFract="0.99211131"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64905"
                           xFract="0.50383678"
                           y3="5.45468"
                           yFract="0.75314628"
                           z3="1.79181"
                           zFract="0.24740132"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33785"
                           xFract="0.73701516"
                           y3="3.63036"
                           yFract="0.50125619"
                           z3="1.77198"
                           zFract="0.24466332"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43169"
                           xFract="0.74997197"
                           y3="5.49663"
                           yFract="0.75893846"
                           z3="7.18577"
                           zFract="0.99216378"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59606"
                           xFract="0.49652027"
                           y3="3.69186"
                           yFract="0.50974771"
                           z3="3.60848"
                           zFract="0.49823515"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67614"
                           xFract="0.50757719"
                           y3="5.49462"
                           yFract="0.75866093"
                           z3="5.40451"
                           zFract="0.74621914"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43377"
                           xFract="0.75025916"
                           y3="3.6552"
                           yFract="0.50468594"
                           z3="5.40508"
                           zFract="0.74629784"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54843"
                           xFract="0.76609066"
                           y3="5.36922"
                           yFract="0.74134653"
                           z3="3.53783"
                           zFract="0.48848026"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;;s4;;s8;s3s11;s2s6s10;s5s7s9;s4s8s9s14;s3s5s7s11s14s15;s4;s8s11;s1s2s18;s6s17;s8s18s19;s4s8s15s17s20s21;s6s17s20s21s22;s2s6s13s18s19s21s22s23;s4s15s20s22;s3s11s12s16;s2s10s13s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s7s15s16s25s28s29;s6s13s20s22s24s25s28s29s30;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.972">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18016"
                           xFract="0.99138919"
                           y3="0.00386"
                           yFract="0.00053296"
                           z3="0.03033"
                           zFract="0.00418777"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22246"
                           xFract="0.9972297"
                           y3="1.84289"
                           yFract="0.25445411"
                           z3="1.89655"
                           zFract="0.26186313"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77882"
                           xFract="0.24560775"
                           y3="7.21419"
                           yFract="0.99608783"
                           z3="1.81955"
                           zFract="0.25123148"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85337"
                           xFract="0.25590112"
                           y3="1.82918"
                           yFract="0.25256112"
                           z3="7.22043"
                           zFract="0.99694941"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00409"
                           xFract="0.00056472"
                           y3="7.16641"
                           yFract="0.98949068"
                           z3="3.54993"
                           zFract="0.49015095"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18466"
                           xFract="0.99201052"
                           y3="1.83878"
                           yFract="0.25388663"
                           z3="5.47697"
                           zFract="0.75622394"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.6903"
                           xFract="0.23338549"
                           y3="7.23173"
                           yFract="0.99850964"
                           z3="5.4662"
                           zFract="0.75473688"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85852"
                           xFract="0.2566122"
                           y3="1.79909"
                           yFract="0.24840649"
                           z3="3.69858"
                           zFract="0.51067556"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02668"
                           xFract="0.0036838"
                           y3="3.64276"
                           yFract="0.5029683"
                           z3="7.21626"
                           zFract="0.99637364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16693"
                           xFract="0.98956248"
                           y3="5.35649"
                           yFract="0.73958885"
                           z3="1.83347"
                           zFract="0.25315346"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.87039"
                           xFract="0.25825113"
                           y3="3.60203"
                           yFract="0.49734457"
                           z3="1.90741"
                           zFract="0.26336261"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79746"
                           xFract="0.24818144"
                           y3="5.3640"
                           yFract="0.74062578"
                           z3="0.00443"
                           zFract="0.00061167"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22159"
                           xFract="0.99710957"
                           y3="3.59226"
                           yFract="0.49599559"
                           z3="3.65861"
                           zFract="0.50515677"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00067"
                           xFract="0.00009251"
                           y3="5.45046"
                           yFract="0.75256361"
                           z3="5.45137"
                           zFract="0.75268926"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84141"
                           xFract="0.25424976"
                           y3="3.60434"
                           yFract="0.49766352"
                           z3="5.48111"
                           zFract="0.75679556"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91175"
                           xFract="0.26396185"
                           y3="5.49225"
                           yFract="0.7583337"
                           z3="3.61981"
                           zFract="0.49979952"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.62589"
                           xFract="0.500639"
                           y3="0.05902"
                           yFract="0.00814909"
                           z3="7.22855"
                           zFract="0.99807056"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.53778"
                           xFract="0.48847336"
                           y3="1.78063"
                           yFract="0.24585766"
                           z3="1.86218"
                           zFract="0.25711755"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.44424"
                           xFract="0.75170479"
                           y3="0.03779"
                           yFract="0.00521779"
                           z3="1.80096"
                           zFract="0.24866469"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49981"
                           xFract="0.75937753"
                           y3="1.73301"
                           yFract="0.2392826"
                           z3="7.23995"
                           zFract="0.9996446"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.61785"
                           xFract="0.49952889"
                           y3="0.03317"
                           yFract="0.0045799"
                           z3="3.56382"
                           zFract="0.49206879"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.67647"
                           xFract="0.50762276"
                           y3="1.77925"
                           yFract="0.24566712"
                           z3="5.43871"
                           zFract="0.75094125"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45486"
                           xFract="0.75317113"
                           y3="0.03245"
                           yFract="0.00448048"
                           z3="5.35804"
                           zFract="0.73980286"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.40647"
                           xFract="0.74648976"
                           y3="1.7933"
                           yFract="0.24760705"
                           z3="3.6418"
                           zFract="0.50283575"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56093"
                           xFract="0.49166975"
                           y3="3.57976"
                           yFract="0.49426968"
                           z3="7.18227"
                           zFract="0.99168052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65365"
                           xFract="0.50447192"
                           y3="5.44636"
                           yFract="0.75199751"
                           z3="1.7849"
                           zFract="0.24644723"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.33929"
                           xFract="0.73721399"
                           y3="3.63033"
                           yFract="0.50125205"
                           z3="1.76225"
                           zFract="0.24331987"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43278"
                           xFract="0.75012247"
                           y3="5.49342"
                           yFract="0.75849524"
                           z3="7.19508"
                           zFract="0.99344925"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59545"
                           xFract="0.49643605"
                           y3="3.68254"
                           yFract="0.50846086"
                           z3="3.61288"
                           zFract="0.49884267"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67839"
                           xFract="0.50788786"
                           y3="5.49119"
                           yFract="0.75818734"
                           z3="5.4173"
                           zFract="0.74798509"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43743"
                           xFract="0.75076451"
                           y3="3.6545"
                           yFract="0.50458928"
                           z3="5.40858"
                           zFract="0.74678109"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55238"
                           xFract="0.76663605"
                           y3="5.38041"
                           yFract="0.74289157"
                           z3="3.53714"
                           zFract="0.48838499"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a12" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a26" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;;s4;;s8;s3s11;s2s6s10;s5s7s9;s4s8s9s14;s3s5s7s11s14s15;s4;s8s11;s1s2s18;s6s17;s8s18s19;s4s8s15s17s20s21;s6s17s20s21s22;s2s6s13s18s19s21s22s23;s4s15s20s22;s3s11s12s16;s2s10s13s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s7s15s16s25s28s29;s6s13s20s22s24s25s28s29s30;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.973">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.18573"
                           xFract="0.99215826"
                           y3="0.00321"
                           yFract="0.00044322"
                           z3="0.02718"
                           zFract="0.00375284"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22589"
                           xFract="0.99770329"
                           y3="1.83632"
                           yFract="0.25354697"
                           z3="1.89409"
                           zFract="0.26152347"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76956"
                           xFract="0.24432919"
                           y3="7.21667"
                           yFract="0.99643025"
                           z3="1.81772"
                           zFract="0.2509788"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.85157"
                           xFract="0.25565259"
                           y3="1.8305"
                           yFract="0.25274338"
                           z3="7.21741"
                           zFract="0.99653242"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00286"
                           xFract="0.00039489"
                           y3="7.16536"
                           yFract="0.9893457"
                           z3="3.55759"
                           zFract="0.49120859"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17562"
                           xFract="0.99076234"
                           y3="1.84373"
                           yFract="0.25457009"
                           z3="5.47428"
                           zFract="0.75585252"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69234"
                           xFract="0.23366716"
                           y3="7.23528"
                           yFract="0.9989998"
                           z3="5.46722"
                           zFract="0.75487772"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.85122"
                           xFract="0.25560426"
                           y3="1.79615"
                           yFract="0.24800056"
                           z3="3.69672"
                           zFract="0.51041874"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.02287"
                           xFract="0.00315774"
                           y3="3.6447"
                           yFract="0.50323616"
                           z3="7.21818"
                           zFract="0.99663874"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16689"
                           xFract="0.98955696"
                           y3="5.36541"
                           yFract="0.74082047"
                           z3="1.83004"
                           zFract="0.25267987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86939"
                           xFract="0.25811306"
                           y3="3.60368"
                           yFract="0.49757239"
                           z3="1.90356"
                           zFract="0.26283102"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79529"
                           xFract="0.24788182"
                           y3="5.36418"
                           yFract="0.74065064"
                           z3="7.24113"
                           zFract="0.99980753"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22099"
                           xFract="0.99702673"
                           y3="3.59488"
                           yFract="0.49635735"
                           z3="3.66133"
                           zFract="0.50553233"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00087"
                           xFract="0.00012012"
                           y3="5.45147"
                           yFract="0.75270306"
                           z3="5.45502"
                           zFract="0.75319322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84421"
                           xFract="0.25463637"
                           y3="3.58781"
                           yFract="0.49538117"
                           z3="5.47292"
                           zFract="0.75566474"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92158"
                           xFract="0.26531911"
                           y3="5.5025"
                           yFract="0.75974895"
                           z3="3.62024"
                           zFract="0.49985889"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61838"
                           xFract="0.49960207"
                           y3="0.05885"
                           yFract="0.00812562"
                           z3="7.22977"
                           zFract="0.99823901"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54156"
                           xFract="0.48899527"
                           y3="1.7845"
                           yFract="0.246392"
                           z3="1.86413"
                           zFract="0.25738679"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4415"
                           xFract="0.75132647"
                           y3="0.03513"
                           yFract="0.00485052"
                           z3="1.80852"
                           zFract="0.24970853"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49911"
                           xFract="0.75928088"
                           y3="1.73367"
                           yFract="0.23937373"
                           z3="7.23862"
                           zFract="0.99946096"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.62213"
                           xFract="0.50011985"
                           y3="0.02695"
                           yFract="0.00372108"
                           z3="3.56782"
                           zFract="0.49262108"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6713"
                           xFract="0.50690892"
                           y3="1.7786"
                           yFract="0.24557737"
                           z3="5.43604"
                           zFract="0.75057259"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45887"
                           xFract="0.75372481"
                           y3="0.04053"
                           yFract="0.00559612"
                           z3="5.35644"
                           zFract="0.73958195"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41151"
                           xFract="0.74718565"
                           y3="1.79891"
                           yFract="0.24838164"
                           z3="3.63997"
                           zFract="0.50258308"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55749"
                           xFract="0.49119478"
                           y3="3.57486"
                           yFract="0.49359312"
                           z3="7.17971"
                           zFract="0.99132706"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65808"
                           xFract="0.50508359"
                           y3="5.43824"
                           yFract="0.75087635"
                           z3="1.77781"
                           zFract="0.24546829"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34108"
                           xFract="0.73746114"
                           y3="3.62972"
                           yFract="0.50116782"
                           z3="1.75244"
                           zFract="0.24196537"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43364"
                           xFract="0.75024121"
                           y3="5.48979"
                           yFract="0.75799404"
                           z3="7.2046"
                           zFract="0.9947637"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59542"
                           xFract="0.49643191"
                           y3="3.6729"
                           yFract="0.50712983"
                           z3="3.61774"
                           zFract="0.49951371"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68029"
                           xFract="0.5081502"
                           y3="5.48772"
                           yFract="0.75770822"
                           z3="5.43002"
                           zFract="0.74974139"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44082"
                           xFract="0.75123258"
                           y3="3.6537"
                           yFract="0.50447883"
                           z3="5.41236"
                           zFract="0.74730301"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55488"
                           xFract="0.76698123"
                           y3="5.3919"
                           yFract="0.74447803"
                           z3="3.53734"
                           zFract="0.4884126"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;;s4;;s8;s7s9;s2s6s10;s5s7s9s12;s4s8s9s12s14;s3s5s7s11s14s15;s4;s8s11;s1s2s18;s6s17;s8s18s19;s4s8s15s17s20s21;s6s17s20s21s22;s2s6s13s18s19s21s22s23;s4s12s15s20s22;s3s11s16;s2s10s13s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s6s13s20s22s24s25s28s29s30;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.974">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19205"
                           xFract="0.99303088"
                           y3="0.00241"
                           yFract="0.00033276"
                           z3="0.02414"
                           zFract="0.00333309"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.22963"
                           xFract="0.99821968"
                           y3="1.82988"
                           yFract="0.25265778"
                           z3="1.89111"
                           zFract="0.26111201"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.76041"
                           xFract="0.24306582"
                           y3="7.21924"
                           yFract="0.9967851"
                           z3="1.81543"
                           zFract="0.25066261"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8490"
                           xFract="0.25529774"
                           y3="1.83142"
                           yFract="0.25287041"
                           z3="7.21482"
                           zFract="0.99617481"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00184"
                           xFract="0.00025406"
                           y3="7.16501"
                           yFract="0.98929738"
                           z3="3.56571"
                           zFract="0.49232975"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16728"
                           xFract="0.9896108"
                           y3="1.84845"
                           yFract="0.2552218"
                           z3="5.47114"
                           zFract="0.75541897"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.69514"
                           xFract="0.23405376"
                           y3="7.23894"
                           yFract="0.99950514"
                           z3="5.46818"
                           zFract="0.75501027"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.84333"
                           xFract="0.25451486"
                           y3="1.79317"
                           yFract="0.2475891"
                           z3="3.69479"
                           zFract="0.51015226"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01876"
                           xFract="0.00259026"
                           y3="3.64631"
                           yFract="0.50345846"
                           z3="7.22059"
                           zFract="0.9969715"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.16792"
                           xFract="0.98969917"
                           y3="5.37432"
                           yFract="0.7420507"
                           z3="1.82588"
                           zFract="0.25210548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86769"
                           xFract="0.25787833"
                           y3="3.60557"
                           yFract="0.49783335"
                           z3="1.89914"
                           zFract="0.26222074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79331"
                           xFract="0.24760843"
                           y3="5.3650"
                           yFract="0.74076386"
                           z3="7.23557"
                           zFract="0.99903984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22093"
                           xFract="0.99701844"
                           y3="3.59758"
                           yFract="0.49673015"
                           z3="3.66392"
                           zFract="0.50588994"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00112"
                           xFract="0.00015464"
                           y3="5.45222"
                           yFract="0.75280662"
                           z3="5.45833"
                           zFract="0.75365025"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84666"
                           xFract="0.25497465"
                           y3="3.57175"
                           yFract="0.49316371"
                           z3="5.46395"
                           zFract="0.75442622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93052"
                           xFract="0.26655348"
                           y3="5.51219"
                           yFract="0.76108688"
                           z3="3.62089"
                           zFract="0.49994864"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.61075"
                           xFract="0.49854857"
                           y3="0.05817"
                           yFract="0.00803173"
                           z3="7.2311"
                           zFract="0.99842265"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.54594"
                           xFract="0.48960003"
                           y3="1.78858"
                           yFract="0.24695534"
                           z3="1.86555"
                           zFract="0.25758285"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43853"
                           xFract="0.75091639"
                           y3="0.03232"
                           yFract="0.00446253"
                           z3="1.81615"
                           zFract="0.25076203"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49765"
                           xFract="0.75907929"
                           y3="1.73529"
                           yFract="0.23959741"
                           z3="7.2376"
                           zFract="0.99932013"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6266"
                           xFract="0.50073704"
                           y3="0.02036"
                           yFract="0.00281117"
                           z3="3.57231"
                           zFract="0.49324103"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66593"
                           xFract="0.50616746"
                           y3="1.7781"
                           yFract="0.24550833"
                           z3="5.43321"
                           zFract="0.75018184"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46282"
                           xFract="0.7542702"
                           y3="0.04799"
                           yFract="0.00662614"
                           z3="5.35506"
                           zFract="0.73939141"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.41658"
                           xFract="0.74788568"
                           y3="1.80493"
                           yFract="0.24921284"
                           z3="3.63776"
                           zFract="0.50227794"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55502"
                           xFract="0.49085374"
                           y3="3.57033"
                           yFract="0.49296764"
                           z3="7.1777"
                           zFract="0.99104953"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66228"
                           xFract="0.5056635"
                           y3="5.43035"
                           yFract="0.74978695"
                           z3="1.77057"
                           zFract="0.24446864"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34325"
                           xFract="0.73776076"
                           y3="3.62854"
                           yFract="0.5010049"
                           z3="1.74263"
                           zFract="0.24061087"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43427"
                           xFract="0.7503282"
                           y3="5.48581"
                           yFract="0.7574445"
                           z3="7.21425"
                           zFract="0.99609611"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5960"
                           xFract="0.49651199"
                           y3="3.66304"
                           yFract="0.50576843"
                           z3="3.6230"
                           zFract="0.50023997"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68187"
                           xFract="0.50836835"
                           y3="5.4842"
                           yFract="0.75722221"
                           z3="5.44262"
                           zFract="0.75148111"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44389"
                           xFract="0.75165647"
                           y3="3.65282"
                           yFract="0.50435732"
                           z3="5.41642"
                           zFract="0.74786359"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55591"
                           xFract="0.76712345"
                           y3="5.40358"
                           yFract="0.74609073"
                           z3="3.53844"
                           zFract="0.48856448"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a30" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a16" order="S"/>
                     <bond atomRefs2="a7 a14" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a13 a27" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s5;;s4;;s8;s7s9;s2s6s10;s5s7s9s12;s4s8s9s12s14;s3s5s7s11s14s15;s4;s8s11;s1s2s18;s6s17;s8s18s19;s4s8s15s17s20s21;s6s17s20s21s22;s2s6s13s18s19s21s22s23;s4s12s15s20s22;s3s11s16;s2s10s13s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s7s12s15s16s25s28s29;s6s13s20s22s24s25s28s29s30;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.975">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.19904"
                           xFract="0.99399602"
                           y3="0.0015"
                           yFract="0.00020711"
                           z3="0.02123"
                           zFract="0.0029313"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23365"
                           xFract="0.99877474"
                           y3="1.82359"
                           yFract="0.25178929"
                           z3="1.88763"
                           zFract="0.26063151"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75148"
                           xFract="0.24183282"
                           y3="7.22187"
                           yFract="0.99714823"
                           z3="1.81272"
                           zFract="0.25028844"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84567"
                           xFract="0.25483795"
                           y3="1.83195"
                           yFract="0.25294359"
                           z3="7.21269"
                           zFract="0.99588072"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00105"
                           xFract="0.00014498"
                           y3="7.16536"
                           yFract="0.9893457"
                           z3="3.57426"
                           zFract="0.49351027"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15971"
                           xFract="0.98856559"
                           y3="1.8529"
                           yFract="0.25583623"
                           z3="5.46756"
                           zFract="0.75492466"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.6987"
                           xFract="0.2345453"
                           y3="0.00019"
                           yFract="0.00002623"
                           z3="5.46909"
                           zFract="0.75513592"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.8349"
                           xFract="0.2533509"
                           y3="1.7901"
                           yFract="0.24716521"
                           z3="3.69272"
                           zFract="0.50986645"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.01441"
                           xFract="0.00198964"
                           y3="3.64758"
                           yFract="0.50363382"
                           z3="7.22345"
                           zFract="0.99736639"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.1700"
                           xFract="0.98998636"
                           y3="5.38319"
                           yFract="0.74327541"
                           z3="1.82105"
                           zFract="0.25143859"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8653"
                           xFract="0.25754834"
                           y3="3.60771"
                           yFract="0.49812883"
                           z3="1.89422"
                           zFract="0.26154142"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79155"
                           xFract="0.24736542"
                           y3="5.36641"
                           yFract="0.74095854"
                           z3="7.23028"
                           zFract="0.99830943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22143"
                           xFract="0.99708748"
                           y3="3.6004"
                           yFract="0.49711951"
                           z3="3.66632"
                           zFract="0.50622131"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00145"
                           xFract="0.00020021"
                           y3="5.45268"
                           yFract="0.75287013"
                           z3="5.4613"
                           zFract="0.75406032"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84873"
                           xFract="0.25526046"
                           y3="3.55623"
                           yFract="0.49102081"
                           z3="5.45426"
                           zFract="0.75308829"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.93855"
                           xFract="0.26766221"
                           y3="5.52125"
                           yFract="0.76233783"
                           z3="3.62174"
                           zFract="0.500066"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.60306"
                           xFract="0.49748679"
                           y3="0.05701"
                           yFract="0.00787157"
                           z3="7.23256"
                           zFract="0.99862424"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55088"
                           xFract="0.49028212"
                           y3="1.79281"
                           yFract="0.24753939"
                           z3="1.86646"
                           zFract="0.2577085"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43536"
                           xFract="0.7504787"
                           y3="0.0294"
                           yFract="0.00405936"
                           z3="1.82378"
                           zFract="0.25181553"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49543"
                           xFract="0.75877277"
                           y3="1.73779"
                           yFract="0.23994259"
                           z3="7.23692"
                           zFract="0.99922624"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63126"
                           xFract="0.50138046"
                           y3="0.01348"
                           yFract="0.00186123"
                           z3="3.57723"
                           zFract="0.49392035"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.66041"
                           xFract="0.5054053"
                           y3="1.77769"
                           yFract="0.24545172"
                           z3="5.43023"
                           zFract="0.74977038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46666"
                           xFract="0.7548004"
                           y3="0.05477"
                           yFract="0.00756228"
                           z3="5.35395"
                           zFract="0.73923814"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42164"
                           xFract="0.74858433"
                           y3="1.81133"
                           yFract="0.25009651"
                           z3="3.63516"
                           zFract="0.50191894"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.5535"
                           xFract="0.49064387"
                           y3="3.56615"
                           yFract="0.4923905"
                           z3="7.17624"
                           zFract="0.99084794"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6662"
                           xFract="0.50620474"
                           y3="5.4227"
                           yFract="0.74873069"
                           z3="1.76324"
                           zFract="0.24345656"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34583"
                           xFract="0.73811699"
                           y3="3.62682"
                           yFract="0.50076741"
                           z3="1.7329"
                           zFract="0.23926742"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4347"
                           xFract="0.75038757"
                           y3="5.48154"
                           yFract="0.75685493"
                           z3="7.22398"
                           zFract="0.99743957"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.59716"
                           xFract="0.49667215"
                           y3="3.65303"
                           yFract="0.50438632"
                           z3="3.62861"
                           zFract="0.50101456"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68314"
                           xFract="0.50854371"
                           y3="5.48064"
                           yFract="0.75673066"
                           z3="5.45506"
                           zFract="0.75319875"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44663"
                           xFract="0.75203479"
                           y3="3.65193"
                           yFract="0.50423444"
                           z3="5.42072"
                           zFract="0.74845731"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55544"
                           xFract="0.76705856"
                           y3="5.41533"
                           yFract="0.74771309"
                           z3="3.54041"
                           zFract="0.48883649"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a19 a21" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a21 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s4;s7;s4;;s8;s9;s2s6s10;s5s9s12;s4s8s9s12s14;s3s5s11s14s15;s4s7;s8s11;s1s2s18;s6s17;s8s18s19;s4s7s8s15s17s20s21;s6s17s20s21s22;s2s6s13s18s19s21s22s23;s4s12s15s20s22;s3s11s16;s2s10s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s12s15s16s25s28s29;s6s13s20s22s24s25s28s29s30;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.976">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.20658"
                           xFract="0.99503709"
                           y3="0.00051"
                           yFract="0.00007042"
                           z3="0.01842"
                           zFract="0.00254331"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.23792"
                           xFract="0.99936431"
                           y3="1.8175"
                           yFract="0.25094843"
                           z3="1.88365"
                           zFract="0.26008198"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74285"
                           xFract="0.24064125"
                           y3="7.22456"
                           yFract="0.99751965"
                           z3="1.80961"
                           zFract="0.24985903"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.84155"
                           xFract="0.25426909"
                           y3="1.83209"
                           yFract="0.25296292"
                           z3="7.21105"
                           zFract="0.99565428"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00055"
                           xFract="0.00007594"
                           y3="7.16643"
                           yFract="0.98949344"
                           z3="3.58323"
                           zFract="0.49474879"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15296"
                           xFract="0.98763359"
                           y3="1.85709"
                           yFract="0.25641475"
                           z3="5.46359"
                           zFract="0.75437651"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7030"
                           xFract="0.23513902"
                           y3="0.00406"
                           yFract="0.00056058"
                           z3="5.46992"
                           zFract="0.75525052"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.82596"
                           xFract="0.25211653"
                           y3="1.7869"
                           yFract="0.24672338"
                           z3="3.69046"
                           zFract="0.5095544"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00988"
                           xFract="0.00136417"
                           y3="3.64851"
                           yFract="0.50376222"
                           z3="7.22675"
                           zFract="0.99782203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17312"
                           xFract="0.99041715"
                           y3="5.39199"
                           yFract="0.74449046"
                           z3="1.81565"
                           zFract="0.25069299"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.86224"
                           xFract="0.25712583"
                           y3="3.61008"
                           yFract="0.49845606"
                           z3="1.88884"
                           zFract="0.26079858"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79002"
                           xFract="0.24715417"
                           y3="5.36836"
                           yFract="0.74122778"
                           z3="7.22524"
                           zFract="0.99761354"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22245"
                           xFract="0.99722831"
                           y3="3.60339"
                           yFract="0.49753235"
                           z3="3.66845"
                           zFract="0.50651541"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00184"
                           xFract="0.00025406"
                           y3="5.45286"
                           yFract="0.75289499"
                           z3="5.46392"
                           zFract="0.75442208"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85036"
                           xFract="0.25548552"
                           y3="3.54137"
                           yFract="0.48896904"
                           z3="5.4439"
                           zFract="0.75165785"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94568"
                           xFract="0.26864668"
                           y3="5.52959"
                           yFract="0.76348936"
                           z3="3.62279"
                           zFract="0.50021098"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.59536"
                           xFract="0.49642362"
                           y3="0.05539"
                           yFract="0.00764789"
                           z3="7.23417"
                           zFract="0.99884653"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.55631"
                           xFract="0.49103186"
                           y3="1.79715"
                           yFract="0.24813863"
                           z3="1.86689"
                           zFract="0.25776787"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.43201"
                           xFract="0.75001615"
                           y3="0.02643"
                           yFract="0.00364928"
                           z3="1.83132"
                           zFract="0.2528566"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.49246"
                           xFract="0.75836269"
                           y3="1.74108"
                           yFract="0.24039686"
                           z3="7.23661"
                           zFract="0.99918343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.63612"
                           xFract="0.50205149"
                           y3="0.0064"
                           yFract="0.00088367"
                           z3="3.58255"
                           zFract="0.4946549"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.65478"
                           xFract="0.50462794"
                           y3="1.77734"
                           yFract="0.2454034"
                           z3="5.42708"
                           zFract="0.74933545"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47033"
                           xFract="0.75530713"
                           y3="0.06083"
                           yFract="0.00839901"
                           z3="5.35316"
                           zFract="0.73912907"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.42667"
                           xFract="0.74927884"
                           y3="1.8181"
                           yFract="0.25103127"
                           z3="3.63216"
                           zFract="0.50150472"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55289"
                           xFract="0.49055964"
                           y3="3.56234"
                           yFract="0.49186444"
                           z3="7.17531"
                           zFract="0.99071953"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66976"
                           xFract="0.50669628"
                           y3="5.41531"
                           yFract="0.74771033"
                           z3="1.75588"
                           zFract="0.24244034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.34883"
                           xFract="0.73853121"
                           y3="3.62455"
                           yFract="0.50045399"
                           z3="1.72335"
                           zFract="0.23794881"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43494"
                           xFract="0.75042071"
                           y3="5.47707"
                           yFract="0.75623774"
                           z3="7.2337"
                           zFract="0.99878164"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.5989"
                           xFract="0.4969124"
                           y3="3.64295"
                           yFract="0.50299454"
                           z3="3.6345"
                           zFract="0.50182782"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68412"
                           xFract="0.50867902"
                           y3="5.47704"
                           yFract="0.7562336"
                           z3="5.4673"
                           zFract="0.75488877"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44898"
                           xFract="0.75235926"
                           y3="3.65105"
                           yFract="0.50411293"
                           z3="5.42526"
                           zFract="0.74908416"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55349"
                           xFract="0.76678931"
                           y3="5.42701"
                           yFract="0.74932579"
                           z3="3.54325"
                           zFract="0.48922862"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a19" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
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                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
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                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
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                     <bond atomRefs2="a6 a24" order="S"/>
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                     <bond atomRefs2="a6 a23" order="S"/>
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                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a28" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
                     <bond atomRefs2="a28 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:s1;;;s3;;s4;s7;s4;;s8;s9;s2s6s10;s5s9s12;s4s8s9s12s14;s3s5s11s14;s4s7;s8s11;s1s2s18;s6s17;s8s18s19;s4s7s8s15s17s20s21;s6s17s20s21s22;s2s6s13s18s19s21s22s23;s4s12s15s20s22;s3s11s16;s2s10s18s24s26;s25;s8s11s15s16s18s22s24s26s27;s12s15s16s25s28s29;s6s13s20s22s24s25s28s29s30;s10s13s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.977">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.21458"
                           xFract="0.99614168"
                           y3="7.24201"
                           yFract="0.99992903"
                           z3="0.01572"
                           zFract="0.00217051"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.24237"
                           xFract="0.99997874"
                           y3="1.81163"
                           yFract="0.25013794"
                           z3="1.87918"
                           zFract="0.25946479"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.73461"
                           xFract="0.23950352"
                           y3="7.22731"
                           yFract="0.99789935"
                           z3="1.80615"
                           zFract="0.24938129"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.83666"
                           xFract="0.25359391"
                           y3="1.83184"
                           yFract="0.2529284"
                           z3="7.20993"
                           zFract="0.99549964"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00034"
                           xFract="0.00004694"
                           y3="7.16823"
                           yFract="0.98974197"
                           z3="3.59257"
                           zFract="0.4960384"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14707"
                           xFract="0.98682034"
                           y3="1.86099"
                           yFract="0.25695324"
                           z3="5.45927"
                           zFract="0.75378004"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.70803"
                           xFract="0.23583353"
                           y3="0.00802"
                           yFract="0.00110735"
                           z3="5.47067"
                           zFract="0.75535407"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.81656"
                           xFract="0.25081864"
                           y3="1.78356"
                           yFract="0.24626221"
                           z3="3.68793"
                           zFract="0.50920508"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00523"
                           xFract="0.00072212"
                           y3="3.64908"
                           yFract="0.50384093"
                           z3="7.23044"
                           zFract="0.99833152"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.17725"
                           xFract="0.9909874"
                           y3="5.40068"
                           yFract="0.74569031"
                           z3="1.80975"
                           zFract="0.24987836"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85854"
                           xFract="0.25661496"
                           y3="3.61271"
                           yFract="0.4988192"
                           z3="1.88307"
                           zFract="0.2600019"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78871"
                           xFract="0.24697329"
                           y3="5.3708"
                           yFract="0.74156468"
                           z3="7.22044"
                           zFract="0.99695079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22398"
                           xFract="0.99743957"
                           y3="3.60662"
                           yFract="0.49797833"
                           z3="3.67026"
                           zFract="0.50676532"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00231"
                           xFract="0.00031895"
                           y3="5.45274"
                           yFract="0.75287842"
                           z3="5.46617"
                           zFract="0.75473274"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85153"
                           xFract="0.25564706"
                           y3="3.52724"
                           yFract="0.48701806"
                           z3="5.43298"
                           zFract="0.75015009"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95191"
                           xFract="0.26950687"
                           y3="5.53714"
                           yFract="0.76453181"
                           z3="3.62403"
                           zFract="0.50038219"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58769"
                           xFract="0.4953646"
                           y3="0.05334"
                           yFract="0.00736484"
                           z3="7.23595"
                           zFract="0.99909231"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56219"
                           xFract="0.49184373"
                           y3="1.80155"
                           yFract="0.24874616"
                           z3="1.86686"
                           zFract="0.25776373"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42849"
                           xFract="0.74953014"
                           y3="0.02347"
                           yFract="0.00324058"
                           z3="1.8387"
                           zFract="0.25387558"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.48874"
                           xFract="0.75784906"
                           y3="1.74506"
                           yFract="0.24094639"
                           z3="7.23667"
                           zFract="0.99919172"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64115"
                           xFract="0.502746"
                           y3="7.24173"
                           yFract="0.99989037"
                           z3="3.58822"
                           zFract="0.49543778"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64912"
                           xFract="0.50384645"
                           y3="1.77698"
                           yFract="0.24535369"
                           z3="5.42378"
                           zFract="0.74887981"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47378"
                           xFract="0.75578348"
                           y3="0.06614"
                           yFract="0.00913218"
                           z3="5.35277"
                           zFract="0.73907522"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43162"
                           xFract="0.74996231"
                           y3="1.82522"
                           yFract="0.25201435"
                           z3="3.62875"
                           zFract="0.50103389"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55317"
                           xFract="0.49059831"
                           y3="3.55888"
                           yFract="0.4913867"
                           z3="7.17489"
                           zFract="0.99066154"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67293"
                           xFract="0.50713398"
                           y3="5.4082"
                           yFract="0.74672863"
                           z3="1.74857"
                           zFract="0.24143103"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35229"
                           xFract="0.73900894"
                           y3="3.62177"
                           yFract="0.50007014"
                           z3="1.71408"
                           zFract="0.23666887"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43502"
                           xFract="0.75043176"
                           y3="5.47246"
                           yFract="0.75560122"
                           z3="0.00081"
                           zFract="0.00011184"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60121"
                           xFract="0.49723135"
                           y3="3.63287"
                           yFract="0.50160276"
                           z3="3.6406"
                           zFract="0.50267006"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6848"
                           xFract="0.50877291"
                           y3="5.47339"
                           yFract="0.75572963"
                           z3="5.47932"
                           zFract="0.75654841"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45093"
                           xFract="0.7526285"
                           y3="3.65022"
                           yFract="0.50399833"
                           z3="5.4300"
                           zFract="0.74973863"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.55008"
                           xFract="0.76631848"
                           y3="5.4385"
                           yFract="0.75091225"
                           z3="3.54693"
                           zFract="0.48973673"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s4;s7;s4;s1;s8;s9;s2s6s10;s5s9s12;s4s8s9s12s14;s3s5s11s14;s4s7;s8s11;s2s18;s6s17;s3s16;s4s7s8s15s17s20;s6s17s20s22;s2s6s13s18s19s22s23;s4s12s15s20s22;s3s11s16s21;s2s10s18s24s26;s1s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s29;s6s13s20s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.978">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.22291"
                           xFract="0.99729183"
                           y3="7.24099"
                           yFract="0.9997882"
                           z3="0.01309"
                           zFract="0.00180738"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00445"
                           xFract="0.00061443"
                           y3="1.80602"
                           yFract="0.24936334"
                           z3="1.87423"
                           zFract="0.25878133"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72685"
                           xFract="0.23843207"
                           y3="7.23009"
                           yFract="0.9982832"
                           z3="1.80238"
                           zFract="0.24886076"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8310"
                           xFract="0.25281242"
                           y3="1.83124"
                           yFract="0.25284555"
                           z3="7.20934"
                           zFract="0.99541817"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00046"
                           xFract="0.00006351"
                           y3="7.17074"
                           yFract="0.99008854"
                           z3="3.60226"
                           zFract="0.49737633"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14209"
                           xFract="0.98613273"
                           y3="1.86458"
                           yFract="0.25744892"
                           z3="5.45465"
                           zFract="0.75314214"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.71377"
                           xFract="0.23662607"
                           y3="0.01205"
                           yFract="0.00166378"
                           z3="5.4713"
                           zFract="0.75544106"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.80676"
                           xFract="0.24946552"
                           y3="1.78002"
                           yFract="0.24577343"
                           z3="3.68508"
                           zFract="0.50881157"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="0.00053"
                           xFract="0.00007318"
                           y3="3.6493"
                           yFract="0.5038713"
                           z3="7.2345"
                           zFract="0.9988921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18234"
                           xFract="0.99169019"
                           y3="5.40926"
                           yFract="0.74687498"
                           z3="1.80347"
                           zFract="0.24901126"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.85423"
                           xFract="0.25601986"
                           y3="3.61558"
                           yFract="0.49921547"
                           z3="1.87696"
                           zFract="0.25915827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78765"
                           xFract="0.24682693"
                           y3="5.37365"
                           yFract="0.74195819"
                           z3="7.21588"
                           zFract="0.99632117"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2260"
                           xFract="0.99771847"
                           y3="3.61014"
                           yFract="0.49846435"
                           z3="3.67167"
                           zFract="0.50696"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00285"
                           xFract="0.00039351"
                           y3="5.45231"
                           yFract="0.75281904"
                           z3="5.46805"
                           zFract="0.75499232"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8522"
                           xFract="0.25573957"
                           y3="3.51396"
                           yFract="0.48518445"
                           z3="5.42156"
                           zFract="0.74857329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95724"
                           xFract="0.2702428"
                           y3="5.54383"
                           yFract="0.76545552"
                           z3="3.62544"
                           zFract="0.50057687"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.58011"
                           xFract="0.494318"
                           y3="0.05089"
                           yFract="0.00702656"
                           z3="7.2379"
                           zFract="0.99936155"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.56846"
                           xFract="0.49270945"
                           y3="1.80594"
                           yFract="0.2493523"
                           z3="1.8664"
                           zFract="0.25770022"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.42484"
                           xFract="0.74902617"
                           y3="0.02055"
                           yFract="0.00283741"
                           z3="1.84585"
                           zFract="0.25486281"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4843"
                           xFract="0.75723601"
                           y3="1.74964"
                           yFract="0.24157876"
                           z3="7.23712"
                           zFract="0.99925385"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.64635"
                           xFract="0.50346399"
                           y3="7.23451"
                           yFract="0.99889348"
                           z3="3.5942"
                           zFract="0.49626346"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.64348"
                           xFract="0.50306772"
                           y3="1.77658"
                           yFract="0.24529846"
                           z3="5.42033"
                           zFract="0.74840346"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47696"
                           xFract="0.75622255"
                           y3="0.07068"
                           yFract="0.00975903"
                           z3="5.35283"
                           zFract="0.7390835"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.43648"
                           xFract="0.75063334"
                           y3="1.83265"
                           yFract="0.25304024"
                           z3="3.62493"
                           zFract="0.50050645"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55426"
                           xFract="0.49074881"
                           y3="3.55577"
                           yFract="0.4909573"
                           z3="7.17495"
                           zFract="0.99066983"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67562"
                           xFract="0.50750539"
                           y3="5.40137"
                           yFract="0.74578559"
                           z3="1.74135"
                           zFract="0.24043414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.35623"
                           xFract="0.73955295"
                           y3="3.61849"
                           yFract="0.49961726"
                           z3="1.70518"
                           zFract="0.23544002"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43498"
                           xFract="0.75042623"
                           y3="5.4678"
                           yFract="0.7549578"
                           z3="0.0103"
                           zFract="0.00142216"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60407"
                           xFract="0.49762624"
                           y3="3.62288"
                           yFract="0.5002234"
                           z3="3.64684"
                           zFract="0.50353164"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68521"
                           xFract="0.50882952"
                           y3="5.46969"
                           yFract="0.75521876"
                           z3="5.49106"
                           zFract="0.75816939"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45245"
                           xFract="0.75283838"
                           y3="3.64949"
                           yFract="0.50389754"
                           z3="5.43493"
                           zFract="0.75041933"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.54523"
                           xFract="0.76564883"
                           y3="5.44969"
                           yFract="0.75245729"
                           z3="3.55141"
                           zFract="0.4903553"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a9" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a15" order="S"/>
                     <bond atomRefs2="a9 a14" order="S"/>
                     <bond atomRefs2="a9 a12" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s4;s2s7;s4;s1;s2s8;s9;s6s10;s5s9s12;s4s8s9s12s14;s3s5s11s14;s4s7;s8s11;s18;s6s17;s3s16;s4s7s8s15s17s20;s6s17s20s22;s6s13s18s19s22s23;s4s12s15s20s22;s3s11s16s21;s10s18s24s26;s1s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s29;s6s13s20s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.979">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.23145"
                           xFract="0.99847098"
                           y3="7.24001"
                           yFract="0.99965288"
                           z3="0.01052"
                           zFract="0.00145253"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00914"
                           xFract="0.00126199"
                           y3="1.80069"
                           yFract="0.24862741"
                           z3="1.86882"
                           zFract="0.25803435"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71968"
                           xFract="0.23744209"
                           y3="7.23289"
                           yFract="0.9986698"
                           z3="1.79837"
                           zFract="0.24830708"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.8246"
                           xFract="0.25192875"
                           y3="1.83032"
                           yFract="0.25271853"
                           z3="7.20929"
                           zFract="0.99541127"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00093"
                           xFract="0.00012841"
                           y3="7.17396"
                           yFract="0.99053313"
                           z3="3.61223"
                           zFract="0.49875292"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13805"
                           xFract="0.98557492"
                           y3="1.86786"
                           yFract="0.2579018"
                           z3="5.44977"
                           zFract="0.75246834"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72021"
                           xFract="0.23751526"
                           y3="0.01614"
                           yFract="0.0022285"
                           z3="5.47182"
                           zFract="0.75551286"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.79663"
                           xFract="0.24806683"
                           y3="1.77627"
                           yFract="0.24525566"
                           z3="3.68182"
                           zFract="0.50836145"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23837"
                           xFract="0.99942644"
                           y3="3.64915"
                           yFract="0.50385059"
                           z3="7.23888"
                           zFract="0.99949686"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.18834"
                           xFract="0.99251863"
                           y3="5.41768"
                           yFract="0.74803756"
                           z3="1.79692"
                           zFract="0.24810688"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84934"
                           xFract="0.25534468"
                           y3="3.6187"
                           yFract="0.49964626"
                           z3="1.87056"
                           zFract="0.2582746"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78684"
                           xFract="0.2467151"
                           y3="5.37686"
                           yFract="0.74240141"
                           z3="7.21153"
                           zFract="0.99572055"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.22846"
                           xFract="0.99805814"
                           y3="3.6140"
                           yFract="0.49899731"
                           z3="3.67262"
                           zFract="0.50709117"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00345"
                           xFract="0.00047635"
                           y3="5.45157"
                           yFract="0.75271687"
                           z3="5.46955"
                           zFract="0.75519943"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85235"
                           xFract="0.25576028"
                           y3="3.50162"
                           yFract="0.48348062"
                           z3="5.40978"
                           zFract="0.74694678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96166"
                           xFract="0.27085309"
                           y3="5.54959"
                           yFract="0.76625083"
                           z3="3.62702"
                           zFract="0.50079503"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.57266"
                           xFract="0.49328936"
                           y3="0.04808"
                           yFract="0.00663857"
                           z3="7.24005"
                           zFract="0.99965841"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.57506"
                           xFract="0.49362073"
                           y3="1.8103"
                           yFract="0.2499543"
                           z3="1.86554"
                           zFract="0.25758147"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.4211"
                           xFract="0.74850977"
                           y3="0.01774"
                           yFract="0.00244942"
                           z3="1.85268"
                           zFract="0.25580585"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47915"
                           xFract="0.75652494"
                           y3="1.75471"
                           yFract="0.2422788"
                           z3="7.23794"
                           zFract="0.99936707"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.6517"
                           xFract="0.50420268"
                           y3="7.22734"
                           yFract="0.99790349"
                           z3="3.60044"
                           zFract="0.49712504"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6379"
                           xFract="0.50229727"
                           y3="1.77609"
                           yFract="0.24523081"
                           z3="5.41675"
                           zFract="0.74790915"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47982"
                           xFract="0.75661744"
                           y3="0.07444"
                           yFract="0.01027818"
                           z3="5.3534"
                           zFract="0.7391622"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44123"
                           xFract="0.75128919"
                           y3="1.84036"
                           yFract="0.25410478"
                           z3="3.6207"
                           zFract="0.4999224"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55612"
                           xFract="0.49100562"
                           y3="3.55297"
                           yFract="0.49057069"
                           z3="7.17546"
                           zFract="0.99074024"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67779"
                           xFract="0.50780501"
                           y3="5.39483"
                           yFract="0.74488259"
                           z3="1.73431"
                           zFract="0.2394621"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.36066"
                           xFract="0.74016462"
                           y3="3.61476"
                           yFract="0.49910225"
                           z3="1.69677"
                           zFract="0.23427882"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43485"
                           xFract="0.75040828"
                           y3="5.46316"
                           yFract="0.75431714"
                           z3="0.01957"
                           zFract="0.0027021"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.60747"
                           xFract="0.49809569"
                           y3="3.61304"
                           yFract="0.49886476"
                           z3="3.65314"
                           zFract="0.5044015"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68535"
                           xFract="0.50884885"
                           y3="5.46595"
                           yFract="0.75470237"
                           z3="5.50249"
                           zFract="0.75974757"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45352"
                           xFract="0.75298611"
                           y3="3.64888"
                           yFract="0.50381331"
                           z3="5.44003"
                           zFract="0.7511235"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53902"
                           xFract="0.76479139"
                           y3="5.46044"
                           yFract="0.75394158"
                           z3="3.55666"
                           zFract="0.49108018"/>
                  </atomArray>
                  <bondArray>
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                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a26" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a9" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
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                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a31" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
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                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a23" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s4;s2s7;s6;s1;s2s8;;s6s10;s5s12;s4s8s12s14;s3s5s11;s4s7;s8s11;s18;s6s9s17;s3s16;s4s7s8s15s17s20;s6s17s20s22;s6s13s18s19s22s23;s4s12s15s20s22;s3s11s16s21;s10s18s24s26;s1s10s26s27;s8s11s15s16s18s22s24s26s27;s12s15s16s21s25s29;s6s9s13s20s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.980">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="7.24009"
                           xFract="0.99966393"
                           y3="7.23911"
                           yFract="0.99952862"
                           z3="0.00797"
                           zFract="0.00110045"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01387"
                           xFract="0.00191508"
                           y3="1.79567"
                           yFract="0.24793428"
                           z3="1.86296"
                           zFract="0.25722524"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71319"
                           xFract="0.23654599"
                           y3="7.2357"
                           yFract="0.99905779"
                           z3="1.79417"
                           zFract="0.24772717"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.81748"
                           xFract="0.25094566"
                           y3="1.82911"
                           yFract="0.25255146"
                           z3="7.20979"
                           zFract="0.9954803"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00175"
                           xFract="0.00024163"
                           y3="7.17786"
                           yFract="0.99107162"
                           z3="3.62243"
                           zFract="0.50016127"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13497"
                           xFract="0.98514965"
                           y3="1.87079"
                           yFract="0.25830636"
                           z3="5.44471"
                           zFract="0.75176969"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.72733"
                           xFract="0.23849835"
                           y3="0.02027"
                           yFract="0.00279875"
                           z3="5.4722"
                           zFract="0.75556533"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.78622"
                           xFract="0.24662949"
                           y3="1.77228"
                           yFract="0.24470475"
                           z3="3.67809"
                           zFract="0.50784644"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23377"
                           xFract="0.99879131"
                           y3="3.64863"
                           yFract="0.50377879"
                           z3="0.0010"
                           zFract="0.00013807"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.19518"
                           xFract="0.99346305"
                           y3="5.42594"
                           yFract="0.74917805"
                           z3="1.79023"
                           zFract="0.24718316"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.84391"
                           xFract="0.25459495"
                           y3="3.62203"
                           yFract="0.50010604"
                           z3="1.86391"
                           zFract="0.25735641"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78628"
                           xFract="0.24663777"
                           y3="5.38036"
                           yFract="0.74288466"
                           z3="7.2074"
                           zFract="0.99515031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23134"
                           xFract="0.99845579"
                           y3="3.61828"
                           yFract="0.49958827"
                           z3="3.67306"
                           zFract="0.50715193"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00413"
                           xFract="0.00057024"
                           y3="5.45051"
                           yFract="0.75257051"
                           z3="5.47068"
                           zFract="0.75535545"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85195"
                           xFract="0.25570506"
                           y3="3.4903"
                           yFract="0.48191763"
                           z3="5.39772"
                           zFract="0.74528162"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96516"
                           xFract="0.27133635"
                           y3="5.55435"
                           yFract="0.76690806"
                           z3="3.62874"
                           zFract="0.50103251"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5654"
                           xFract="0.49228694"
                           y3="0.04496"
                           yFract="0.00620778"
                           z3="7.24242"
                           zFract="0.99998564"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58191"
                           xFract="0.49456654"
                           y3="1.81458"
                           yFract="0.25054525"
                           z3="1.86428"
                           zFract="0.2574075"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41728"
                           xFract="0.74798233"
                           y3="0.01507"
                           yFract="0.00208077"
                           z3="1.85913"
                           zFract="0.25669642"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.47333"
                           xFract="0.75572135"
                           y3="1.76018"
                           yFract="0.24303406"
                           z3="7.23911"
                           zFract="0.99952862"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.65719"
                           xFract="0.5049607"
                           y3="7.22032"
                           yFract="0.99693422"
                           z3="3.60693"
                           zFract="0.49802113"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.63244"
                           xFract="0.50154338"
                           y3="1.77546"
                           yFract="0.24514382"
                           z3="5.41305"
                           zFract="0.74739828"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48233"
                           xFract="0.75696401"
                           y3="0.07742"
                           yFract="0.01068964"
                           z3="5.35455"
                           zFract="0.73932099"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.44585"
                           xFract="0.75192709"
                           y3="1.84831"
                           yFract="0.25520247"
                           z3="3.61606"
                           zFract="0.49928174"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.55867"
                           xFract="0.49135771"
                           y3="3.55048"
                           yFract="0.49022689"
                           z3="7.17639"
                           zFract="0.99086865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67938"
                           xFract="0.50802455"
                           y3="5.38857"
                           yFract="0.74401825"
                           z3="1.72752"
                           zFract="0.23852458"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.3656"
                           xFract="0.7408467"
                           y3="3.61059"
                           yFract="0.49852648"
                           z3="1.68895"
                           zFract="0.23319909"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43467"
                           xFract="0.75038343"
                           y3="5.4586"
                           yFract="0.75368753"
                           z3="0.02855"
                           zFract="0.003942"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61136"
                           xFract="0.4986328"
                           y3="3.60343"
                           yFract="0.49753787"
                           z3="3.65943"
                           zFract="0.50526999"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68522"
                           xFract="0.5088309"
                           y3="5.46214"
                           yFract="0.75417631"
                           z3="5.51357"
                           zFract="0.76127742"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45413"
                           xFract="0.75307034"
                           y3="3.64841"
                           yFract="0.50374842"
                           z3="5.44526"
                           zFract="0.75184563"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.53151"
                           xFract="0.76375446"
                           y3="5.47066"
                           yFract="0.75535269"
                           z3="3.56264"
                           zFract="0.49190586"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a10" order="S"/>
                     <bond atomRefs2="a1 a28" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a17" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a22" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;;s3;;s4;s2s7;;s1s9;s2s8;;s6s10;s5s12;s4s8s12;s3s5s11;s4s7;s8s11;s18;s6s17;s3s16;s4s7s8s15s17s20;s6s20s22;s6s13s18s19s22s23;s4s12s15s20s22;s11s16s21;s9s10s18s24s26;s1s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s6s13s20s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.981">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.00617"
                           xFract="0.00085191"
                           y3="7.23834"
                           yFract="0.9994223"
                           z3="0.00539"
                           zFract="0.00074422"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.01856"
                           xFract="0.00256264"
                           y3="1.79098"
                           yFract="0.24728672"
                           z3="1.85667"
                           zFract="0.25635676"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70748"
                           xFract="0.23575759"
                           y3="7.23849"
                           yFract="0.99944301"
                           z3="1.78985"
                           zFract="0.2471307"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80971"
                           xFract="0.24987283"
                           y3="1.82769"
                           yFract="0.25235539"
                           z3="7.21084"
                           zFract="0.99562528"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00291"
                           xFract="0.00040179"
                           y3="7.18242"
                           yFract="0.99170124"
                           z3="3.63281"
                           zFract="0.50159447"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13286"
                           xFract="0.98485832"
                           y3="1.87338"
                           yFract="0.25866397"
                           z3="5.43952"
                           zFract="0.75105309"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7351"
                           xFract="0.23957118"
                           y3="0.0244"
                           yFract="0.00336899"
                           z3="5.47243"
                           zFract="0.75559708"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.77562"
                           xFract="0.24516591"
                           y3="1.76803"
                           yFract="0.24411793"
                           z3="3.67382"
                           zFract="0.50725686"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22932"
                           xFract="0.99817688"
                           y3="3.64774"
                           yFract="0.50365591"
                           z3="0.00587"
                           zFract="0.00081049"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.20279"
                           xFract="0.99451379"
                           y3="5.4340"
                           yFract="0.75029092"
                           z3="1.78351"
                           zFract="0.24625531"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8380"
                           xFract="0.25377893"
                           y3="3.62558"
                           yFract="0.5005962"
                           z3="1.85708"
                           zFract="0.25641337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78599"
                           xFract="0.24659773"
                           y3="5.38408"
                           yFract="0.7433983"
                           z3="7.20346"
                           zFract="0.9946063"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.2346"
                           xFract="0.99890591"
                           y3="3.62302"
                           yFract="0.50024273"
                           z3="3.67293"
                           zFract="0.50713398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00487"
                           xFract="0.00067242"
                           y3="5.44912"
                           yFract="0.75237859"
                           z3="5.47142"
                           zFract="0.75545763"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.85099"
                           xFract="0.2555725"
                           y3="3.4801"
                           yFract="0.48050928"
                           z3="5.38552"
                           zFract="0.74359712"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96775"
                           xFract="0.27169396"
                           y3="5.55807"
                           yFract="0.76742169"
                           z3="3.63059"
                           zFract="0.50128795"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55838"
                           xFract="0.49131767"
                           y3="0.04156"
                           yFract="0.00573833"
                           z3="0.00247"
                           zFract="0.00034104"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.58895"
                           xFract="0.49553857"
                           y3="1.81873"
                           yFract="0.25111826"
                           z3="1.86267"
                           zFract="0.2571852"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.41344"
                           xFract="0.74745213"
                           y3="0.01258"
                           yFract="0.00173696"
                           z3="1.86514"
                           zFract="0.25752624"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.46686"
                           xFract="0.75482801"
                           y3="1.76594"
                           yFract="0.24382936"
                           z3="7.24062"
                           zFract="0.99973711"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66277"
                           xFract="0.50573115"
                           y3="7.21352"
                           yFract="0.99599532"
                           z3="3.61361"
                           zFract="0.49894346"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.62716"
                           xFract="0.50081436"
                           y3="1.77465"
                           yFract="0.24503198"
                           z3="5.40925"
                           zFract="0.7468736"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48443"
                           xFract="0.75725396"
                           y3="0.07962"
                           yFract="0.01099341"
                           z3="5.35632"
                           zFract="0.73956538"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45034"
                           xFract="0.75254704"
                           y3="1.85647"
                           yFract="0.25632915"
                           z3="3.61104"
                           zFract="0.49858861"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56182"
                           xFract="0.49179264"
                           y3="3.54826"
                           yFract="0.48992036"
                           z3="7.17769"
                           zFract="0.99104815"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68033"
                           xFract="0.50815572"
                           y3="5.38259"
                           yFract="0.74319257"
                           z3="1.72106"
                           zFract="0.23763263"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37107"
                           xFract="0.74160196"
                           y3="3.60605"
                           yFract="0.49789963"
                           z3="1.68185"
                           zFract="0.23221877"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43448"
                           xFract="0.7503572"
                           y3="5.45421"
                           yFract="0.75308138"
                           z3="0.03715"
                           zFract="0.00512943"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.61573"
                           xFract="0.49923618"
                           y3="3.59413"
                           yFract="0.49625379"
                           z3="3.66562"
                           zFract="0.50612466"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68483"
                           xFract="0.50877705"
                           y3="5.45828"
                           yFract="0.75364334"
                           z3="5.52426"
                           zFract="0.76275343"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45427"
                           xFract="0.75308967"
                           y3="3.64812"
                           yFract="0.50370838"
                           z3="5.45059"
                           zFract="0.75258156"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.52278"
                           xFract="0.76254908"
                           y3="5.48023"
                           yFract="0.75667405"
                           z3="3.5693"
                           zFract="0.49282543"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;s4;s2s7;;s9;s2s8;;s6s10;s5s12;s4s8s12;s3s5s11;;s8s11s17;s17s18;s6;s3s16;s4s7s8s15s20;s6s20s22;s6s13s18s19s22s23;s4s12s15s20s22;s11s16s21;s9s10s18s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s6s13s20s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.982">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.01462"
                           xFract="0.00201863"
                           y3="7.23771"
                           yFract="0.99933531"
                           z3="0.00275"
                           zFract="0.0003797"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02314"
                           xFract="0.00319502"
                           y3="1.78666"
                           yFract="0.24669024"
                           z3="1.84995"
                           zFract="0.25542891"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70264"
                           xFract="0.23508931"
                           y3="7.24124"
                           yFract="0.99982271"
                           z3="1.78549"
                           zFract="0.2465287"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.80132"
                           xFract="0.2487144"
                           y3="1.82609"
                           yFract="0.25213448"
                           z3="7.21242"
                           zFract="0.99584344"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00441"
                           xFract="0.0006089"
                           y3="7.18759"
                           yFract="0.99241508"
                           z3="3.64331"
                           zFract="0.50304424"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13172"
                           xFract="0.98470091"
                           y3="1.8756"
                           yFract="0.25897049"
                           z3="5.43426"
                           zFract="0.75032682"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7435"
                           xFract="0.24073099"
                           y3="0.02851"
                           yFract="0.00393647"
                           z3="5.47247"
                           zFract="0.7556026"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.76491"
                           xFract="0.24368715"
                           y3="1.76352"
                           yFract="0.24349522"
                           z3="3.66895"
                           zFract="0.50658444"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22509"
                           xFract="0.99759283"
                           y3="3.64649"
                           yFract="0.50348332"
                           z3="0.01091"
                           zFract="0.00150638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.2111"
                           xFract="0.99566118"
                           y3="5.44187"
                           yFract="0.75137756"
                           z3="1.77689"
                           zFract="0.24534127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.83164"
                           xFract="0.25290078"
                           y3="3.62932"
                           yFract="0.5011126"
                           z3="1.8501"
                           zFract="0.25544962"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78596"
                           xFract="0.24659359"
                           y3="5.38796"
                           yFract="0.74393402"
                           z3="7.19971"
                           zFract="0.99408852"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.23818"
                           xFract="0.99940021"
                           y3="3.62828"
                           yFract="0.500969"
                           z3="3.67217"
                           zFract="0.50702904"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00568"
                           xFract="0.00078426"
                           y3="5.44742"
                           yFract="0.75214387"
                           z3="5.47179"
                           zFract="0.75550871"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84947"
                           xFract="0.25536263"
                           y3="3.47108"
                           yFract="0.47926386"
                           z3="5.37328"
                           zFract="0.7419071"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96942"
                           xFract="0.27192454"
                           y3="5.56068"
                           yFract="0.76778206"
                           z3="3.63255"
                           zFract="0.50155857"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.55165"
                           xFract="0.49038843"
                           y3="0.03793"
                           yFract="0.00523712"
                           z3="0.00529"
                           zFract="0.00073041"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.59611"
                           xFract="0.49652718"
                           y3="1.82272"
                           yFract="0.25166917"
                           z3="1.86074"
                           zFract="0.25691872"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40962"
                           xFract="0.74692469"
                           y3="0.0103"
                           yFract="0.00142216"
                           z3="1.87064"
                           zFract="0.25828565"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4598"
                           xFract="0.75385321"
                           y3="1.77188"
                           yFract="0.24464952"
                           z3="7.24243"
                           zFract="0.99998702"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.66841"
                           xFract="0.50650989"
                           y3="7.20703"
                           yFract="0.99509922"
                           z3="3.62047"
                           zFract="0.49989065"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6221"
                           xFract="0.50011571"
                           y3="1.77361"
                           yFract="0.24488838"
                           z3="5.40539"
                           zFract="0.74634064"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48611"
                           xFract="0.75748593"
                           y3="0.08105"
                           yFract="0.01119085"
                           z3="5.35879"
                           zFract="0.73990642"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45468"
                           xFract="0.75314628"
                           y3="1.86479"
                           yFract="0.25747792"
                           z3="3.60563"
                           zFract="0.49784164"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56549"
                           xFract="0.49229937"
                           y3="3.5463"
                           yFract="0.48964974"
                           z3="7.17934"
                           zFract="0.99127597"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68061"
                           xFract="0.50819438"
                           y3="5.37691"
                           yFract="0.74240831"
                           z3="1.71502"
                           zFract="0.23679866"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.37708"
                           xFract="0.74243178"
                           y3="3.60116"
                           yFract="0.49722445"
                           z3="1.67558"
                           zFract="0.23135305"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43432"
                           xFract="0.7503351"
                           y3="5.45005"
                           yFract="0.752507"
                           z3="0.04532"
                           zFract="0.00625749"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62054"
                           xFract="0.49990031"
                           y3="3.5852"
                           yFract="0.4950208"
                           z3="3.67163"
                           zFract="0.50695448"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68417"
                           xFract="0.50868592"
                           y3="5.45437"
                           yFract="0.75310348"
                           z3="5.53451"
                           zFract="0.76416868"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45395"
                           xFract="0.75304549"
                           y3="3.64803"
                           yFract="0.50369595"
                           z3="5.45601"
                           zFract="0.75332992"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.51292"
                           xFract="0.76118767"
                           y3="5.48906"
                           yFract="0.75789324"
                           z3="3.57659"
                           zFract="0.49383198"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a3 a21" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a16" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a20" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a20 a25" order="S"/>
                     <bond atomRefs2="a20 a31" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a32" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s1;;s3;;s4;s2s7;;s9;s2s8;;s6s10;s5s12;s4s8s12;s3s5s11;;s8s11s17;s17s18;s6;s3s16;s4s7s8s15s20;s6s20s22;s6s13s18s19s22s23;s4s12s15s20s22;s11s16s21;s9s10s18s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s6s13s20s22s24s25s29s30;s10s13s21s26s27s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.983">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0228"
                           xFract="0.00314807"
                           y3="7.23727"
                           yFract="0.99927456"
                           z3="7.24252"
                           zFract="0.99999945"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02755"
                           xFract="0.00380392"
                           y3="1.78272"
                           yFract="0.24614623"
                           z3="1.84284"
                           zFract="0.25444721"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69879"
                           xFract="0.23455773"
                           y3="0.00141"
                           yFract="0.00019468"
                           z3="1.78115"
                           zFract="0.24592946"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.79239"
                           xFract="0.2474814"
                           y3="1.82438"
                           yFract="0.25189837"
                           z3="7.21451"
                           zFract="0.99613201"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00623"
                           xFract="0.0008602"
                           y3="7.1933"
                           yFract="0.99320347"
                           z3="3.65386"
                           zFract="0.50450092"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13154"
                           xFract="0.98467606"
                           y3="1.87746"
                           yFract="0.25922731"
                           z3="5.42899"
                           zFract="0.74959917"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7525"
                           xFract="0.24197365"
                           y3="0.03257"
                           yFract="0.00449705"
                           z3="5.47232"
                           zFract="0.75558189"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.75417"
                           xFract="0.24220424"
                           y3="1.75874"
                           yFract="0.24283523"
                           z3="3.66341"
                           zFract="0.50581952"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22115"
                           xFract="0.99704882"
                           y3="3.64488"
                           yFract="0.50326102"
                           z3="0.01604"
                           zFract="0.0022147"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22001"
                           xFract="0.99689142"
                           y3="5.44951"
                           yFract="0.75243244"
                           z3="1.77049"
                           zFract="0.2444576"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8249"
                           xFract="0.25197017"
                           y3="3.63324"
                           yFract="0.50165384"
                           z3="1.84304"
                           zFract="0.25447482"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7862"
                           xFract="0.24662673"
                           y3="5.39194"
                           yFract="0.74448355"
                           z3="7.19614"
                           zFract="0.9935956"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="7.24206"
                           xFract="0.99993593"
                           y3="3.6341"
                           yFract="0.50177259"
                           z3="3.67075"
                           zFract="0.50683298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00655"
                           xFract="0.00090438"
                           y3="5.44538"
                           yFract="0.7518622"
                           z3="5.47178"
                           zFract="0.75550733"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84737"
                           xFract="0.25507268"
                           y3="3.46333"
                           yFract="0.47819379"
                           z3="5.36112"
                           zFract="0.74022813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.97016"
                           xFract="0.27202671"
                           y3="5.56215"
                           yFract="0.76798503"
                           z3="3.6346"
                           zFract="0.50184162"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.54526"
                           xFract="0.48950614"
                           y3="0.03412"
                           yFract="0.00471106"
                           z3="0.00834"
                           zFract="0.00115153"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6033"
                           xFract="0.49751993"
                           y3="1.82651"
                           yFract="0.25219247"
                           z3="1.85851"
                           zFract="0.25661082"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40585"
                           xFract="0.74640415"
                           y3="0.00826"
                           yFract="0.00114049"
                           z3="1.87558"
                           zFract="0.25896773"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.45219"
                           xFract="0.75280248"
                           y3="1.77787"
                           yFract="0.24547658"
                           z3="0.00195"
                           zFract="0.00026924"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67406"
                           xFract="0.50729"
                           y3="7.20093"
                           yFract="0.99425697"
                           z3="3.62746"
                           zFract="0.50085578"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.6173"
                           xFract="0.49945295"
                           y3="1.77232"
                           yFract="0.24471027"
                           z3="5.4015"
                           zFract="0.74580353"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48733"
                           xFract="0.75765438"
                           y3="0.08174"
                           yFract="0.01128612"
                           z3="5.36199"
                           zFract="0.74034825"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.45889"
                           xFract="0.75372757"
                           y3="1.8732"
                           yFract="0.25863912"
                           z3="3.59987"
                           zFract="0.49704633"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.56958"
                           xFract="0.49286409"
                           y3="3.54455"
                           yFract="0.48940811"
                           z3="7.18128"
                           zFract="0.99154383"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.68016"
                           xFract="0.50813225"
                           y3="5.3715"
                           yFract="0.74166133"
                           z3="1.70948"
                           zFract="0.23603374"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.38364"
                           xFract="0.74333754"
                           y3="3.5960"
                           yFract="0.49651199"
                           z3="1.67025"
                           zFract="0.23061712"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43424"
                           xFract="0.75032406"
                           y3="5.4462"
                           yFract="0.75197542"
                           z3="0.05298"
                           zFract="0.00731513"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.62576"
                           xFract="0.50062105"
                           y3="3.57672"
                           yFract="0.49384993"
                           z3="3.67738"
                           zFract="0.5077484"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68326"
                           xFract="0.50856028"
                           y3="5.45039"
                           yFract="0.75255394"
                           z3="5.54427"
                           zFract="0.76551628"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45316"
                           xFract="0.75293641"
                           y3="3.64813"
                           yFract="0.50370976"
                           z3="5.46148"
                           zFract="0.75408518"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.50204"
                           xFract="0.75968544"
                           y3="5.49705"
                           yFract="0.75899645"
                           z3="3.58448"
                           zFract="0.49492138"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a13" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a32" order="S"/>
                     <bond atomRefs2="a13 a31" order="S"/>
                     <bond atomRefs2="a13 a24" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s4;s2s3s7;;s9;s2s8;s1;s6s10;s1s5s12;s4s8s12;s5s11;s3;s3s8s11s17;s17s18;s9s17s18s19;s16;s4s7s8s15;s6s22;s6s13s18s19s22s23;s4s12s15s22;s11s16s21;s9s10s18s20s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s6s13s22s24s25s29s30;s10s13s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.984">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03059"
                           xFract="0.00422367"
                           y3="7.23702"
                           yFract="0.99924004"
                           z3="7.23959"
                           zFract="0.99959489"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03169"
                           xFract="0.00437555"
                           y3="1.77919"
                           yFract="0.24565883"
                           z3="1.83535"
                           zFract="0.25341304"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69602"
                           xFract="0.23417527"
                           y3="0.00401"
                           yFract="0.00055367"
                           z3="1.77693"
                           zFract="0.24534679"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.78298"
                           xFract="0.24618213"
                           y3="1.82263"
                           yFract="0.25165674"
                           z3="7.21707"
                           zFract="0.99648548"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.00832"
                           xFract="0.00114877"
                           y3="7.19952"
                           yFract="0.99406229"
                           z3="3.6644"
                           zFract="0.50595621"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13228"
                           xFract="0.98477823"
                           y3="1.87894"
                           yFract="0.25943166"
                           z3="5.42379"
                           zFract="0.74888119"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.76209"
                           xFract="0.24329778"
                           y3="0.03655"
                           yFract="0.00504658"
                           z3="5.47194"
                           zFract="0.75552943"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.7435"
                           xFract="0.24073099"
                           y3="1.7537"
                           yFract="0.24213934"
                           z3="3.65715"
                           zFract="0.50495518"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21755"
                           xFract="0.99655175"
                           y3="3.64293"
                           yFract="0.50299177"
                           z3="0.0212"
                           zFract="0.00292716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.22945"
                           xFract="0.99819483"
                           y3="5.45691"
                           yFract="0.75345418"
                           z3="1.76443"
                           zFract="0.24362087"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81782"
                           xFract="0.25099261"
                           y3="3.63732"
                           yFract="0.50221718"
                           z3="1.83593"
                           zFract="0.25349312"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7867"
                           xFract="0.24669577"
                           y3="5.39593"
                           yFract="0.74503447"
                           z3="7.19274"
                           zFract="0.99312615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00365"
                           xFract="0.00050397"
                           y3="3.64054"
                           yFract="0.50266178"
                           z3="3.66862"
                           zFract="0.50653888"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00748"
                           xFract="0.00103279"
                           y3="5.44303"
                           yFract="0.75153772"
                           z3="5.47141"
                           zFract="0.75545625"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84471"
                           xFract="0.2547054"
                           y3="3.4569"
                           yFract="0.47730598"
                           z3="5.34915"
                           zFract="0.73857539"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96998"
                           xFract="0.27200186"
                           y3="5.56243"
                           yFract="0.76802369"
                           z3="3.63672"
                           zFract="0.50213434"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53925"
                           xFract="0.48867632"
                           y3="0.03018"
                           yFract="0.00416706"
                           z3="0.01165"
                           zFract="0.00160856"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61045"
                           xFract="0.49850715"
                           y3="1.83009"
                           yFract="0.25268677"
                           z3="1.85602"
                           zFract="0.25626701"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.40218"
                           xFract="0.74589742"
                           y3="0.00647"
                           yFract="0.00089333"
                           z3="1.87991"
                           zFract="0.25956559"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.44407"
                           xFract="0.75168132"
                           y3="1.78381"
                           yFract="0.24629673"
                           z3="0.00419"
                           zFract="0.00057853"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.67965"
                           xFract="0.50806183"
                           y3="7.19529"
                           yFract="0.99347824"
                           z3="3.63456"
                           zFract="0.5018361"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.61281"
                           xFract="0.498833"
                           y3="1.77075"
                           yFract="0.24449349"
                           z3="5.39761"
                           zFract="0.74526643"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48807"
                           xFract="0.75775655"
                           y3="0.0817"
                           yFract="0.0112806"
                           z3="5.3660"
                           zFract="0.74090193"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46298"
                           xFract="0.75429229"
                           y3="1.88167"
                           yFract="0.2598086"
                           z3="3.5938"
                           zFract="0.49620823"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57399"
                           xFract="0.49347299"
                           y3="3.5430"
                           yFract="0.4891941"
                           z3="7.18349"
                           zFract="0.99184897"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67895"
                           xFract="0.50796518"
                           y3="5.36637"
                           yFract="0.74095302"
                           z3="1.70452"
                           zFract="0.23534889"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39074"
                           xFract="0.74431786"
                           y3="3.59061"
                           yFract="0.49576777"
                           z3="1.66598"
                           zFract="0.23002754"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43428"
                           xFract="0.75032958"
                           y3="5.44271"
                           yFract="0.75149354"
                           z3="0.06008"
                           zFract="0.00829545"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63135"
                           xFract="0.50139288"
                           y3="3.56876"
                           yFract="0.49275087"
                           z3="3.68278"
                           zFract="0.508494"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68209"
                           xFract="0.50839873"
                           y3="5.44636"
                           yFract="0.75199751"
                           z3="5.55349"
                           zFract="0.76678931"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45193"
                           xFract="0.75276658"
                           y3="3.64843"
                           yFract="0.50375118"
                           z3="5.46697"
                           zFract="0.7548432"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.49025"
                           xFract="0.75805755"
                           y3="5.50411"
                           yFract="0.75997125"
                           z3="3.59292"
                           zFract="0.49608672"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s4;s2s3s7;;s9;s2s8;s1;s2s8s11;s1s5s12s13;s4s8s12s13;s5s11s14;s3;s3s8s11s17;s17s18;s9s17s18s19;s16;s4s7s8s15;s6s22;s6s18s19s22s23;s4s12s15s22;s11s16s21;s9s10s18s20s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s6s22s24s25s29s30;s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.985">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.03787"
                           xFract="0.00522884"
                           y3="7.2370"
                           yFract="0.99923728"
                           z3="7.23643"
                           zFract="0.99915858"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0355"
                           xFract="0.00490161"
                           y3="1.77609"
                           yFract="0.24523081"
                           z3="1.8275"
                           zFract="0.25232916"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69443"
                           xFract="0.23395573"
                           y3="0.0065"
                           yFract="0.00089748"
                           z3="1.77289"
                           zFract="0.24478897"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.77319"
                           xFract="0.24483039"
                           y3="1.8209"
                           yFract="0.25141788"
                           z3="7.22007"
                           zFract="0.9968997"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01062"
                           xFract="0.00146634"
                           y3="7.20616"
                           yFract="0.9949791"
                           z3="3.67486"
                           zFract="0.50740046"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13391"
                           xFract="0.98500329"
                           y3="1.88004"
                           yFract="0.25958354"
                           z3="5.41871"
                           zFract="0.74817978"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.77223"
                           xFract="0.24469784"
                           y3="0.04042"
                           yFract="0.00558093"
                           z3="5.47132"
                           zFract="0.75544382"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.73298"
                           xFract="0.23927846"
                           y3="1.74841"
                           yFract="0.24140893"
                           z3="3.65013"
                           zFract="0.5039859"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21437"
                           xFract="0.99611268"
                           y3="3.64063"
                           yFract="0.50267421"
                           z3="0.02631"
                           zFract="0.00363271"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="7.23932"
                           xFract="0.99955761"
                           y3="5.46409"
                           yFract="0.75444555"
                           z3="1.75883"
                           zFract="0.24284766"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.81047"
                           xFract="0.24997777"
                           y3="3.64153"
                           yFract="0.50279847"
                           z3="1.82881"
                           zFract="0.25251004"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78747"
                           xFract="0.24680208"
                           y3="5.39989"
                           yFract="0.74558124"
                           z3="7.1895"
                           zFract="0.9926788"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.00795"
                           xFract="0.00109768"
                           y3="3.64763"
                           yFract="0.50364072"
                           z3="3.66573"
                           zFract="0.50613985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00847"
                           xFract="0.00116948"
                           y3="5.44035"
                           yFract="0.75116769"
                           z3="5.47066"
                           zFract="0.75535269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.84151"
                           xFract="0.25426357"
                           y3="3.45184"
                           yFract="0.47660733"
                           z3="5.33748"
                           zFract="0.73696407"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96886"
                           xFract="0.27184722"
                           y3="5.56152"
                           yFract="0.76789804"
                           z3="3.6389"
                           zFract="0.50243534"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53369"
                           xFract="0.48790864"
                           y3="0.02616"
                           yFract="0.003612"
                           z3="0.01523"
                           zFract="0.00210286"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.61749"
                           xFract="0.49947919"
                           y3="1.83343"
                           yFract="0.25314794"
                           z3="1.85328"
                           zFract="0.25588869"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39866"
                           xFract="0.74541141"
                           y3="0.00496"
                           yFract="0.00068484"
                           z3="1.88359"
                           zFract="0.2600737"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4355"
                           xFract="0.75049803"
                           y3="1.78957"
                           yFract="0.24709204"
                           z3="0.00656"
                           zFract="0.00090576"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.68513"
                           xFract="0.50881847"
                           y3="7.19018"
                           yFract="0.99277269"
                           z3="3.64172"
                           zFract="0.50282471"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60868"
                           xFract="0.49826276"
                           y3="1.76888"
                           yFract="0.2442353"
                           z3="5.39377"
                           zFract="0.74473623"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4883"
                           xFract="0.75778831"
                           y3="0.08098"
                           yFract="0.01118118"
                           z3="5.37086"
                           zFract="0.74157297"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.46695"
                           xFract="0.75484044"
                           y3="1.89013"
                           yFract="0.2609767"
                           z3="3.58743"
                           zFract="0.4953287"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.57863"
                           xFract="0.49411365"
                           y3="3.5416"
                           yFract="0.4890008"
                           z3="7.18592"
                           zFract="0.99218449"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67695"
                           xFract="0.50768903"
                           y3="5.36149"
                           yFract="0.74027922"
                           z3="1.70022"
                           zFract="0.23475518"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.39837"
                           xFract="0.74537137"
                           y3="3.58508"
                           yFract="0.49500423"
                           z3="1.66289"
                           zFract="0.2296009"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4345"
                           xFract="0.75035996"
                           y3="5.43965"
                           yFract="0.75107104"
                           z3="0.06657"
                           zFract="0.00919155"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.63726"
                           xFract="0.5022089"
                           y3="3.5614"
                           yFract="0.49173465"
                           z3="3.68775"
                           zFract="0.50918023"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.68067"
                           xFract="0.50820267"
                           y3="5.44226"
                           yFract="0.75143141"
                           z3="5.56213"
                           zFract="0.76798227"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.45029"
                           xFract="0.75254014"
                           y3="3.64893"
                           yFract="0.50382022"
                           z3="5.47245"
                           zFract="0.75559984"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.47765"
                           xFract="0.75631783"
                           y3="5.51017"
                           yFract="0.76080797"
                           z3="3.60186"
                           zFract="0.4973211"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a27" order="S"/>
                     <bond atomRefs2="a10 a32" order="S"/>
                     <bond atomRefs2="a10 a28" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s4;s2s3s7;;s9;s2s8;s1;s2s8s11;s1s5s12s13;s4s8s12s13;s5s11s14;s3;s3s8s11s17;s17s18;s9s17s18s19;s16;s4s7s8s15;s6s22;s6s18s19s22s23;s4s12s15s22;s11s16s21;s9s10s18s20s24s26;s9s10s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s6s22s24s25s29s30;s10s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.986">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04454"
                           xFract="0.00614979"
                           y3="7.23721"
                           yFract="0.99926628"
                           z3="7.23299"
                           zFract="0.99868361"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03888"
                           xFract="0.00536829"
                           y3="1.77341"
                           yFract="0.24486077"
                           z3="1.81931"
                           zFract="0.25119834"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69409"
                           xFract="0.23390879"
                           y3="0.00885"
                           yFract="0.00122195"
                           z3="1.76912"
                           zFract="0.24426843"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.7631"
                           xFract="0.24343723"
                           y3="1.81926"
                           yFract="0.25119144"
                           z3="7.22345"
                           zFract="0.99736639"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01309"
                           xFract="0.00180738"
                           y3="7.21314"
                           yFract="0.99594285"
                           z3="3.68517"
                           zFract="0.508824"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.1364"
                           xFract="0.9853471"
                           y3="1.88078"
                           yFract="0.25968571"
                           z3="5.41381"
                           zFract="0.74750322"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.7829"
                           xFract="0.24617109"
                           y3="0.04414"
                           yFract="0.00609456"
                           z3="5.47044"
                           zFract="0.75532232"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.72273"
                           xFract="0.23786321"
                           y3="1.74293"
                           yFract="0.24065229"
                           z3="3.64231"
                           zFract="0.50290617"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21165"
                           xFract="0.99573712"
                           y3="3.63801"
                           yFract="0.50231245"
                           z3="0.0313"
                           zFract="0.0043217"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.00703"
                           xFract="0.00097066"
                           y3="5.47101"
                           yFract="0.75540102"
                           z3="1.75378"
                           zFract="0.24215039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.8029"
                           xFract="0.24893255"
                           y3="3.64584"
                           yFract="0.50339357"
                           z3="1.82173"
                           zFract="0.25153248"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78848"
                           xFract="0.24694154"
                           y3="5.40374"
                           yFract="0.74611282"
                           z3="7.18641"
                           zFract="0.99225215"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01237"
                           xFract="0.00170797"
                           y3="3.6554"
                           yFract="0.50471355"
                           z3="3.66204"
                           zFract="0.50563036"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.00951"
                           xFract="0.00131308"
                           y3="5.43736"
                           yFract="0.75075485"
                           z3="5.46956"
                           zFract="0.75520081"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83779"
                           xFract="0.25374994"
                           y3="3.44821"
                           yFract="0.47610612"
                           z3="5.32621"
                           zFract="0.73540799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96684"
                           xFract="0.27156831"
                           y3="5.55938"
                           yFract="0.76760257"
                           z3="3.64113"
                           zFract="0.50274324"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.52862"
                           xFract="0.4872086"
                           y3="0.02211"
                           yFract="0.0030528"
                           z3="0.01907"
                           zFract="0.00263306"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.62432"
                           xFract="0.50042223"
                           y3="1.8365"
                           yFract="0.25357182"
                           z3="1.85034"
                           zFract="0.25548276"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39532"
                           xFract="0.74495024"
                           y3="0.00371"
                           yFract="0.00051225"
                           z3="1.8866"
                           zFract="0.2604893"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.42652"
                           xFract="0.74925813"
                           y3="1.79506"
                           yFract="0.24785006"
                           z3="0.00899"
                           zFract="0.00124128"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69042"
                           xFract="0.50954888"
                           y3="7.18568"
                           yFract="0.99215135"
                           z3="3.64892"
                           zFract="0.50381883"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60492"
                           xFract="0.4977436"
                           y3="1.7667"
                           yFract="0.2439343"
                           z3="5.39002"
                           zFract="0.74421845"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48803"
                           xFract="0.75775103"
                           y3="0.0796"
                           yFract="0.01099064"
                           z3="5.37661"
                           zFract="0.74236689"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47085"
                           xFract="0.75537893"
                           y3="1.89851"
                           yFract="0.26213375"
                           z3="3.58082"
                           zFract="0.49441604"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58339"
                           xFract="0.49477088"
                           y3="3.54033"
                           yFract="0.48882544"
                           z3="7.18855"
                           zFract="0.99254763"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67414"
                           xFract="0.50730105"
                           y3="5.35688"
                           yFract="0.7396427"
                           z3="1.69666"
                           zFract="0.23426364"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.40653"
                           xFract="0.74649804"
                           y3="3.57948"
                           yFract="0.49423102"
                           z3="1.66107"
                           zFract="0.2293496"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43492"
                           xFract="0.75041795"
                           y3="5.43707"
                           yFract="0.75071481"
                           z3="0.07241"
                           zFract="0.0099979"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64344"
                           xFract="0.50306219"
                           y3="3.55468"
                           yFract="0.4908068"
                           z3="3.69224"
                           zFract="0.50980017"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6790"
                           xFract="0.50797208"
                           y3="5.43811"
                           yFract="0.7508584"
                           z3="5.57015"
                           zFract="0.76908962"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44825"
                           xFract="0.75225847"
                           y3="3.64962"
                           yFract="0.50391549"
                           z3="5.47789"
                           zFract="0.75635096"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.46437"
                           xFract="0.75448421"
                           y3="5.51514"
                           yFract="0.7614942"
                           z3="3.61126"
                           zFract="0.49861899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s4;s2s3s7;;s5;s2s8s10;s1;s2s8s10s11;s1s5s12s13;s4s8s13;s5s11s14;s3;s3s8s11s17;s17s18;s9s17s18s19;s16;s4s7s8s15;s6s22;s6s18s19s22s23;s4s12s15s22;s11s16s21;s9s18s20s24s26;s9s26s27;s8s11s15s16s18s22s24s26s27;s12s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.987">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05051"
                           xFract="0.00697409"
                           y3="7.23766"
                           yFract="0.99932841"
                           z3="7.22921"
                           zFract="0.99816169"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04174"
                           xFract="0.00576318"
                           y3="1.77118"
                           yFract="0.24455287"
                           z3="1.81081"
                           zFract="0.25002472"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.6951"
                           xFract="0.23404824"
                           y3="0.01102"
                           yFract="0.00152157"
                           z3="1.76568"
                           zFract="0.24379346"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.75283"
                           xFract="0.24201922"
                           y3="1.8178"
                           yFract="0.25098985"
                           z3="7.22717"
                           zFract="0.99788002"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01565"
                           xFract="0.00216085"
                           y3="7.22038"
                           yFract="0.9969425"
                           z3="3.69527"
                           zFract="0.51021854"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.13968"
                           xFract="0.98579998"
                           y3="1.88114"
                           yFract="0.25973542"
                           z3="5.40914"
                           zFract="0.74685842"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.79406"
                           xFract="0.24771199"
                           y3="0.04767"
                           yFract="0.00658196"
                           z3="5.46928"
                           zFract="0.75516215"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.71285"
                           xFract="0.23649904"
                           y3="1.73729"
                           yFract="0.23987356"
                           z3="3.63366"
                           zFract="0.50171183"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20945"
                           xFract="0.99543336"
                           y3="3.63509"
                           yFract="0.50190928"
                           z3="0.03609"
                           zFract="0.00498307"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.01752"
                           xFract="0.00241905"
                           y3="5.4777"
                           yFract="0.75632473"
                           z3="1.74938"
                           zFract="0.24154287"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.79516"
                           xFract="0.24786387"
                           y3="3.65024"
                           yFract="0.50400109"
                           z3="1.81472"
                           zFract="0.25056458"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.78974"
                           xFract="0.24711551"
                           y3="5.40743"
                           yFract="0.74662231"
                           z3="7.18346"
                           zFract="0.99184483"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.01687"
                           xFract="0.0023293"
                           y3="3.66387"
                           yFract="0.50588303"
                           z3="3.65752"
                           zFract="0.50500627"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01061"
                           xFract="0.00146496"
                           y3="5.43406"
                           yFract="0.75029921"
                           z3="5.46811"
                           zFract="0.7550006"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.83358"
                           xFract="0.25316865"
                           y3="3.44603"
                           yFract="0.47580512"
                           z3="5.31545"
                           zFract="0.73392232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96391"
                           xFract="0.27116375"
                           y3="5.55602"
                           yFract="0.76713864"
                           z3="3.64338"
                           zFract="0.50305391"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.52411"
                           xFract="0.48658589"
                           y3="0.01809"
                           yFract="0.00249775"
                           z3="0.02319"
                           zFract="0.00320192"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63088"
                           xFract="0.50132799"
                           y3="1.83929"
                           yFract="0.25395705"
                           z3="1.84723"
                           zFract="0.25505335"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.39222"
                           xFract="0.74452221"
                           y3="0.00272"
                           yFract="0.00037556"
                           z3="1.88891"
                           zFract="0.26080825"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.4172"
                           xFract="0.74797129"
                           y3="1.80016"
                           yFract="0.24855423"
                           z3="0.01141"
                           zFract="0.00157542"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69544"
                           xFract="0.51024201"
                           y3="7.18184"
                           yFract="0.99162115"
                           z3="3.65611"
                           zFract="0.50481158"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60156"
                           xFract="0.49727968"
                           y3="1.76423"
                           yFract="0.24359326"
                           z3="5.38641"
                           zFract="0.74372001"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48723"
                           xFract="0.75764057"
                           y3="0.07759"
                           yFract="0.01071312"
                           z3="5.38331"
                           zFract="0.74329198"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.4747"
                           xFract="0.75591051"
                           y3="1.90676"
                           yFract="0.26327286"
                           z3="3.57401"
                           zFract="0.49347576"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.58817"
                           xFract="0.49543087"
                           y3="3.53917"
                           yFract="0.48866528"
                           z3="7.19133"
                           zFract="0.99293147"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.67051"
                           xFract="0.50679984"
                           y3="5.35251"
                           yFract="0.73903932"
                           z3="1.69391"
                           zFract="0.23388393"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.41519"
                           xFract="0.74769376"
                           y3="3.57391"
                           yFract="0.49346195"
                           z3="1.66065"
                           zFract="0.22929161"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.4356"
                           xFract="0.75051184"
                           y3="5.4350"
                           yFract="0.75042899"
                           z3="0.07756"
                           zFract="0.01070897"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.64985"
                           xFract="0.50394724"
                           y3="3.54869"
                           yFract="0.48997974"
                           z3="3.69618"
                           zFract="0.51034418"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67706"
                           xFract="0.50770422"
                           y3="5.43391"
                           yFract="0.75027849"
                           z3="5.57751"
                           zFract="0.77010584"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44587"
                           xFract="0.75192985"
                           y3="3.65048"
                           yFract="0.50403423"
                           z3="5.48325"
                           zFract="0.75709104"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.45051"
                           xFract="0.75257051"
                           y3="5.51894"
                           yFract="0.76201888"
                           z3="3.62108"
                           zFract="0.49997487"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s4;s2s3s7;;s5;s2s8s10;s1;s2s8s10s11;s1s5s12s13;s4s8s13;s5s11s14;s3;s3s8s11s17;s17s18;s9s17s18s19;s16;s4s7s8s15;s6s22;s6s18s19s22s23;s4s12s15s22;s11s16s21;s9s18s20s24s26;s9s26s27;s8s11s15s16s18s22s24;s12s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.988">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05567"
                           xFract="0.00768655"
                           y3="7.23834"
                           yFract="0.9994223"
                           z3="7.22504"
                           zFract="0.99758592"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04401"
                           xFract="0.00607661"
                           y3="1.76937"
                           yFract="0.24430295"
                           z3="1.80204"
                           zFract="0.24881381"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.69753"
                           xFract="0.23438376"
                           y3="0.01299"
                           yFract="0.00179357"
                           z3="1.76267"
                           zFract="0.24337786"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.74248"
                           xFract="0.24059016"
                           y3="1.81657"
                           yFract="0.25082002"
                           z3="7.23114"
                           zFract="0.99842817"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01823"
                           xFract="0.00251708"
                           y3="7.22779"
                           yFract="0.99796563"
                           z3="3.70511"
                           zFract="0.51157718"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14371"
                           xFract="0.98635641"
                           y3="1.88116"
                           yFract="0.25973818"
                           z3="5.40476"
                           zFract="0.74625365"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.80567"
                           xFract="0.24931502"
                           y3="0.05098"
                           yFract="0.00703898"
                           z3="5.46784"
                           zFract="0.75496332"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.70346"
                           xFract="0.23520253"
                           y3="1.73156"
                           yFract="0.2390824"
                           z3="3.62418"
                           zFract="0.5004029"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2078"
                           xFract="0.99520554"
                           y3="3.63189"
                           yFract="0.50146744"
                           z3="0.04058"
                           zFract="0.00560302"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.02817"
                           xFract="0.00388953"
                           y3="5.48413"
                           yFract="0.75721254"
                           z3="1.7457"
                           zFract="0.24103476"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.78734"
                           xFract="0.24678413"
                           y3="3.65467"
                           yFract="0.50461276"
                           z3="1.80781"
                           zFract="0.24961049"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79121"
                           xFract="0.24731848"
                           y3="5.4109"
                           yFract="0.74710142"
                           z3="7.18063"
                           zFract="0.99145408"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02137"
                           xFract="0.00295063"
                           y3="3.67305"
                           yFract="0.50715055"
                           z3="3.65214"
                           zFract="0.50426343"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01176"
                           xFract="0.00162374"
                           y3="5.43047"
                           yFract="0.74980352"
                           z3="5.46633"
                           zFract="0.75475483"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82892"
                           xFract="0.25252522"
                           y3="3.44531"
                           yFract="0.47570571"
                           z3="5.30528"
                           zFract="0.73251811"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.96009"
                           xFract="0.27063631"
                           y3="5.55143"
                           yFract="0.76650488"
                           z3="3.64564"
                           zFract="0.50336595"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5202"
                           xFract="0.48604602"
                           y3="0.01414"
                           yFract="0.00195236"
                           z3="0.02759"
                           zFract="0.00380945"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.63706"
                           xFract="0.50218128"
                           y3="1.84178"
                           yFract="0.25430085"
                           z3="1.84398"
                           zFract="0.25460461"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38938"
                           xFract="0.74413009"
                           y3="0.00199"
                           yFract="0.00027477"
                           z3="1.8905"
                           zFract="0.26102779"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.40758"
                           xFract="0.74664302"
                           y3="1.80477"
                           yFract="0.24919075"
                           z3="0.01375"
                           zFract="0.00189851"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.7001"
                           xFract="0.51088543"
                           y3="7.17874"
                           yFract="0.99119313"
                           z3="3.66327"
                           zFract="0.50580019"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59863"
                           xFract="0.49687512"
                           y3="1.76147"
                           yFract="0.24321217"
                           z3="5.38297"
                           zFract="0.74324503"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48591"
                           xFract="0.75745831"
                           y3="0.07499"
                           yFract="0.01035413"
                           z3="5.39098"
                           zFract="0.744351"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.47855"
                           xFract="0.75644209"
                           y3="1.9148"
                           yFract="0.26438297"
                           z3="3.56707"
                           zFract="0.49251753"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59289"
                           xFract="0.49608258"
                           y3="3.53809"
                           yFract="0.48851616"
                           z3="7.19425"
                           zFract="0.99333464"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66605"
                           xFract="0.50618403"
                           y3="5.34837"
                           yFract="0.73846769"
                           z3="1.69205"
                           zFract="0.23362712"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.42434"
                           xFract="0.74895713"
                           y3="3.56847"
                           yFract="0.49271083"
                           z3="1.6617"
                           zFract="0.22943659"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43657"
                           xFract="0.75064577"
                           y3="5.43349"
                           yFract="0.7502205"
                           z3="0.08201"
                           zFract="0.0113234"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.65642"
                           xFract="0.50485439"
                           y3="3.54347"
                           yFract="0.48925899"
                           z3="3.6995"
                           zFract="0.51080259"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67485"
                           xFract="0.50739908"
                           y3="5.42965"
                           yFract="0.7496903"
                           z3="5.58415"
                           zFract="0.77102264"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44317"
                           xFract="0.75155705"
                           y3="3.65149"
                           yFract="0.50417368"
                           z3="5.48849"
                           zFract="0.75781454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4362"
                           xFract="0.75059468"
                           y3="5.52151"
                           yFract="0.76237372"
                           z3="3.63127"
                           zFract="0.50138184"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s4;s2s3s7;;s5;s2s8s10;s1;s2s8s10s11;s1s5s12s13;s4s8s13;s5s11s14s15;s3;s3s8s11s17;s17s18;s9s17s18s19;s16;s4s7s8s15;s6s22;s6s18s19s22s23;s4s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s15s16s18s22s24;s12s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.989">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05995"
                           xFract="0.0082775"
                           y3="7.23925"
                           yFract="0.99954795"
                           z3="7.22044"
                           zFract="0.99695079"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04559"
                           xFract="0.00629477"
                           y3="1.76799"
                           yFract="0.24411241"
                           z3="1.79304"
                           zFract="0.24757115"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70144"
                           xFract="0.23492363"
                           y3="0.01475"
                           yFract="0.00203658"
                           z3="1.76013"
                           zFract="0.24302715"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.73217"
                           xFract="0.23916662"
                           y3="1.81564"
                           yFract="0.25069161"
                           z3="7.2353"
                           zFract="0.99900256"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02072"
                           xFract="0.00286088"
                           y3="7.23525"
                           yFract="0.99899565"
                           z3="3.71462"
                           zFract="0.51289026"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.14841"
                           xFract="0.98700536"
                           y3="1.88084"
                           yFract="0.259694"
                           z3="5.4007"
                           zFract="0.74569308"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.81769"
                           xFract="0.25097466"
                           y3="0.05402"
                           yFract="0.00745873"
                           z3="5.46609"
                           zFract="0.7547217"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.69469"
                           xFract="0.23399163"
                           y3="1.72581"
                           yFract="0.23828848"
                           z3="3.61385"
                           zFract="0.4989766"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20675"
                           xFract="0.99506056"
                           y3="3.62844"
                           yFract="0.50099109"
                           z3="0.04467"
                           zFract="0.00616774"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0389"
                           xFract="0.00537106"
                           y3="5.49033"
                           yFract="0.7580686"
                           z3="1.74282"
                           zFract="0.2406371"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77949"
                           xFract="0.24570026"
                           y3="3.65912"
                           yFract="0.50522718"
                           z3="1.80103"
                           zFract="0.24867436"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7929"
                           xFract="0.24755182"
                           y3="5.4141"
                           yFract="0.74754326"
                           z3="7.17792"
                           zFract="0.99107991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.02581"
                           xFract="0.00356367"
                           y3="3.68295"
                           yFract="0.50851747"
                           z3="3.64586"
                           zFract="0.50339633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01296"
                           xFract="0.00178943"
                           y3="5.42659"
                           yFract="0.7492678"
                           z3="5.46422"
                           zFract="0.7544635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.82386"
                           xFract="0.25182657"
                           y3="3.44607"
                           yFract="0.47581064"
                           z3="5.29577"
                           zFract="0.73120503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.95541"
                           xFract="0.26999013"
                           y3="5.54563"
                           yFract="0.76570406"
                           z3="3.6479"
                           zFract="0.503678"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.51696"
                           xFract="0.48559867"
                           y3="0.0103"
                           yFract="0.00142216"
                           z3="0.03227"
                           zFract="0.00445563"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6428"
                           xFract="0.50297383"
                           y3="1.84395"
                           yFract="0.25460047"
                           z3="1.84062"
                           zFract="0.25414068"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38685"
                           xFract="0.74378076"
                           y3="0.0015"
                           yFract="0.00020711"
                           z3="1.89138"
                           zFract="0.26114929"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.39774"
                           xFract="0.74528438"
                           y3="1.80878"
                           yFract="0.24974443"
                           z3="0.01592"
                           zFract="0.00219813"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.7043"
                           xFract="0.51146534"
                           y3="7.17643"
                           yFract="0.99087418"
                           z3="3.67035"
                           zFract="0.50677775"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59616"
                           xFract="0.49653408"
                           y3="1.75847"
                           yFract="0.24279795"
                           z3="5.37974"
                           zFract="0.74279906"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48408"
                           xFract="0.75720564"
                           y3="0.07184"
                           yFract="0.00991919"
                           z3="5.39967"
                           zFract="0.74555086"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48243"
                           xFract="0.75697782"
                           y3="1.92255"
                           yFract="0.26545304"
                           z3="3.56005"
                           zFract="0.49154825"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.59743"
                           xFract="0.49670943"
                           y3="3.53707"
                           yFract="0.48837532"
                           z3="7.19728"
                           zFract="0.99375301"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.66077"
                           xFract="0.505455"
                           y3="5.34446"
                           yFract="0.73792783"
                           z3="1.69112"
                           zFract="0.23349871"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.43395"
                           xFract="0.75028402"
                           y3="3.56327"
                           yFract="0.49199285"
                           z3="1.66431"
                           zFract="0.22979696"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43787"
                           xFract="0.75082526"
                           y3="5.43257"
                           yFract="0.75009348"
                           z3="0.08575"
                           zFract="0.0118398"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66311"
                           xFract="0.5057781"
                           y3="3.53909"
                           yFract="0.48865423"
                           z3="3.70215"
                           zFract="0.51116848"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.67238"
                           xFract="0.50705804"
                           y3="5.42534"
                           yFract="0.7490952"
                           z3="5.59004"
                           zFract="0.7718359"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.44022"
                           xFract="0.75114974"
                           y3="3.65263"
                           yFract="0.50433109"
                           z3="5.49359"
                           zFract="0.75851872"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.42156"
                           xFract="0.74857329"
                           y3="5.52278"
                           yFract="0.76254908"
                           z3="3.64179"
                           zFract="0.50283437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a16" order="S"/>
                     <bond atomRefs2="a5 a14" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a29" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a29" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;;;s4;s2s3s7;;s5;s2s8s10;s1;s2s8s10s11;s1s5s12s13;s4s8s13s14;s5s11s13s14s15;s3;s3s8s11s17;s17s18;s9s17s18s19;s16;s4s7s8s15;s6s22;s6s18s19s22s23;s4s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s8s11s15s16s18s22s24;s12s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.990">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06328"
                           xFract="0.00873729"
                           y3="7.24037"
                           yFract="0.99970259"
                           z3="7.21536"
                           zFract="0.99624937"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0464"
                           xFract="0.00640661"
                           y3="1.7670"
                           yFract="0.24397572"
                           z3="1.78386"
                           zFract="0.24630364"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.70689"
                           xFract="0.23567613"
                           y3="0.01626"
                           yFract="0.00224507"
                           z3="1.75813"
                           zFract="0.24275101"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.72206"
                           xFract="0.2377707"
                           y3="1.81508"
                           yFract="0.25061429"
                           z3="7.23957"
                           zFract="0.99959213"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02304"
                           xFract="0.00318121"
                           y3="0.00012"
                           yFract="0.00001657"
                           z3="3.72374"
                           zFract="0.51414949"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15373"
                           xFract="0.98773991"
                           y3="1.88021"
                           yFract="0.25960701"
                           z3="5.3970"
                           zFract="0.7451822"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.83006"
                           xFract="0.25268263"
                           y3="0.05677"
                           yFract="0.00783843"
                           z3="5.46403"
                           zFract="0.75443727"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.68666"
                           xFract="0.2328829"
                           y3="1.72015"
                           yFract="0.23750698"
                           z3="3.60271"
                           zFract="0.49743846"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20631"
                           xFract="0.99499981"
                           y3="3.62479"
                           yFract="0.50048712"
                           z3="0.04829"
                           zFract="0.00666757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.04961"
                           xFract="0.00684982"
                           y3="5.49631"
                           yFract="0.75889427"
                           z3="1.7408"
                           zFract="0.2403582"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.77168"
                           xFract="0.2446219"
                           y3="3.66353"
                           yFract="0.50583609"
                           z3="1.79441"
                           zFract="0.24776031"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79476"
                           xFract="0.24780864"
                           y3="5.41698"
                           yFract="0.74794091"
                           z3="7.17531"
                           zFract="0.99071953"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03012"
                           xFract="0.00415877"
                           y3="3.69356"
                           yFract="0.50998243"
                           z3="3.63867"
                           zFract="0.50240358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.0142"
                           xFract="0.00196064"
                           y3="5.42244"
                           yFract="0.74869479"
                           z3="5.4618"
                           zFract="0.75412936"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81846"
                           xFract="0.25108098"
                           y3="3.44831"
                           yFract="0.47611993"
                           z3="5.28699"
                           zFract="0.72999275"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9499"
                           xFract="0.26922935"
                           y3="5.53863"
                           yFract="0.76473754"
                           z3="3.65014"
                           zFract="0.50398728"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.51443"
                           xFract="0.48524934"
                           y3="0.00663"
                           yFract="0.00091543"
                           z3="0.03722"
                           zFract="0.00513909"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.64801"
                           xFract="0.50369319"
                           y3="1.8458"
                           yFract="0.2548559"
                           z3="1.8372"
                           zFract="0.25366847"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38466"
                           xFract="0.74347838"
                           y3="0.00121"
                           yFract="0.00016707"
                           z3="1.89155"
                           zFract="0.26117276"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.38773"
                           xFract="0.74390226"
                           y3="1.81211"
                           yFract="0.25020421"
                           z3="0.01787"
                           zFract="0.00246737"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70794"
                           xFract="0.51196793"
                           y3="7.17496"
                           yFract="0.99067121"
                           z3="3.6773"
                           zFract="0.50773736"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59414"
                           xFract="0.49625517"
                           y3="1.75528"
                           yFract="0.2423575"
                           z3="5.37676"
                           zFract="0.7423876"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.48174"
                           xFract="0.75688255"
                           y3="0.06816"
                           yFract="0.00941108"
                           z3="5.4094"
                           zFract="0.74689431"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.48641"
                           xFract="0.75752735"
                           y3="1.92995"
                           yFract="0.26647478"
                           z3="3.55302"
                           zFract="0.49057759"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60172"
                           xFract="0.49730177"
                           y3="3.53612"
                           yFract="0.48824415"
                           z3="7.20041"
                           zFract="0.99418518"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.65468"
                           xFract="0.50461414"
                           y3="5.34078"
                           yFract="0.73741972"
                           z3="1.6912"
                           zFract="0.23350975"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.44398"
                           xFract="0.75166889"
                           y3="3.55844"
                           yFract="0.49132595"
                           z3="1.66854"
                           zFract="0.23038101"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.43952"
                           xFract="0.75105309"
                           y3="5.43226"
                           yFract="0.75005067"
                           z3="0.08878"
                           zFract="0.01225816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.66985"
                           xFract="0.50670871"
                           y3="3.5356"
                           yFract="0.48817236"
                           z3="3.70407"
                           zFract="0.51143358"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66964"
                           xFract="0.50667972"
                           y3="5.42099"
                           yFract="0.74849459"
                           z3="5.59514"
                           zFract="0.77254007"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43706"
                           xFract="0.75071343"
                           y3="3.65385"
                           yFract="0.50449954"
                           z3="5.49851"
                           zFract="0.75919804"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.4067"
                           xFract="0.74652152"
                           y3="5.52268"
                           yFract="0.76253527"
                           z3="3.65259"
                           zFract="0.50432556"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a22" order="S"/>
                     <bond atomRefs2="a4 a25" order="S"/>
                     <bond atomRefs2="a4 a15" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;;s2s3;;s4s5;s2s3s5s7;;;s2s8s10;s1;s2s8s10s11;s1s12s13;s4s8s13s14;s11s13s14s15;s3;s3s8s11s17;s17s18;s9s17s18s19;s16;s4s7s8s15;s6s22;s6s18s19s22s23;s4s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s15s16s18s22s24;s12s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.991">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06561"
                           xFract="0.009059"
                           y3="7.24169"
                           yFract="0.99988485"
                           z3="7.20979"
                           zFract="0.9954803"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04635"
                           xFract="0.0063997"
                           y3="1.76639"
                           yFract="0.24389149"
                           z3="1.77454"
                           zFract="0.24501679"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.71391"
                           xFract="0.2366454"
                           y3="0.0175"
                           yFract="0.00241628"
                           z3="1.75672"
                           zFract="0.24255632"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.71226"
                           xFract="0.23641758"
                           y3="1.81492"
                           yFract="0.2505922"
                           z3="0.00134"
                           zFract="0.00018502"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02508"
                           xFract="0.00346288"
                           y3="0.00734"
                           yFract="0.00101346"
                           z3="3.73244"
                           zFract="0.51535073"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.15957"
                           xFract="0.98854626"
                           y3="1.87929"
                           yFract="0.25947998"
                           z3="5.39369"
                           zFract="0.74472518"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.84272"
                           xFract="0.25443064"
                           y3="0.05917"
                           yFract="0.0081698"
                           z3="5.46164"
                           zFract="0.75410727"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67948"
                           xFract="0.23189153"
                           y3="1.71468"
                           yFract="0.23675172"
                           z3="3.59076"
                           zFract="0.49578848"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20648"
                           xFract="0.99502328"
                           y3="3.62096"
                           yFract="0.4999583"
                           z3="0.05133"
                           zFract="0.00708731"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.06021"
                           xFract="0.0083134"
                           y3="5.50207"
                           yFract="0.75968958"
                           z3="1.73968"
                           zFract="0.24020355"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7640"
                           xFract="0.2435615"
                           y3="3.66788"
                           yFract="0.50643671"
                           z3="1.78799"
                           zFract="0.24687388"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.79677"
                           xFract="0.24808616"
                           y3="5.41949"
                           yFract="0.74828748"
                           z3="7.1728"
                           zFract="0.99037297"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03425"
                           xFract="0.00472901"
                           y3="3.70486"
                           yFract="0.51154266"
                           z3="3.63056"
                           zFract="0.50128381"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01548"
                           xFract="0.00213738"
                           y3="5.41804"
                           yFract="0.74808727"
                           z3="5.45909"
                           zFract="0.75375518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.81277"
                           xFract="0.25029534"
                           y3="3.45201"
                           yFract="0.4766308"
                           z3="5.2790"
                           zFract="0.72888954"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.94358"
                           xFract="0.26835672"
                           y3="5.53046"
                           yFract="0.76360948"
                           z3="3.65237"
                           zFract="0.50429519"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.51268"
                           xFract="0.48500771"
                           y3="0.00316"
                           yFract="0.00043631"
                           z3="0.04243"
                           zFract="0.00585845"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6526"
                           xFract="0.50432694"
                           y3="1.84732"
                           yFract="0.25506578"
                           z3="1.83376"
                           zFract="0.2531935"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38286"
                           xFract="0.74322985"
                           y3="0.0011"
                           yFract="0.00015188"
                           z3="1.89101"
                           zFract="0.2610982"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.37764"
                           xFract="0.7425091"
                           y3="1.81469"
                           yFract="0.25056044"
                           z3="0.01952"
                           zFract="0.00269519"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71092"
                           xFract="0.51237939"
                           y3="7.17438"
                           yFract="0.99059113"
                           z3="3.68408"
                           zFract="0.5086735"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59261"
                           xFract="0.49604392"
                           y3="1.75194"
                           yFract="0.24189633"
                           z3="5.37406"
                           zFract="0.7420148"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47891"
                           xFract="0.7564918"
                           y3="0.06398"
                           yFract="0.00883394"
                           z3="5.42018"
                           zFract="0.74838275"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49053"
                           xFract="0.75809621"
                           y3="1.93689"
                           yFract="0.26743301"
                           z3="3.54608"
                           zFract="0.48961936"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60566"
                           xFract="0.49784578"
                           y3="3.53523"
                           yFract="0.48812127"
                           z3="7.20363"
                           zFract="0.99462977"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64781"
                           xFract="0.50366557"
                           y3="5.33732"
                           yFract="0.73694198"
                           z3="1.69234"
                           zFract="0.23366716"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.45438"
                           xFract="0.75310486"
                           y3="3.55409"
                           yFract="0.49072533"
                           z3="1.67444"
                           zFract="0.23119564"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44155"
                           xFract="0.75133337"
                           y3="5.43255"
                           yFract="0.75009071"
                           z3="0.09113"
                           zFract="0.01258263"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.67658"
                           xFract="0.50763795"
                           y3="3.53304"
                           yFract="0.48781889"
                           z3="3.70522"
                           zFract="0.51159237"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66662"
                           xFract="0.50626273"
                           y3="5.41659"
                           yFract="0.74788706"
                           z3="5.5994"
                           zFract="0.77312826"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43375"
                           xFract="0.7502564"
                           y3="3.65512"
                           yFract="0.50467489"
                           z3="5.50323"
                           zFract="0.75984974"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.39174"
                           xFract="0.74445594"
                           y3="5.52118"
                           yFract="0.76232816"
                           z3="3.66363"
                           zFract="0.50584989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a14" order="S"/>
                     <bond atomRefs2="a1 a12" order="S"/>
                     <bond atomRefs2="a2 a13" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a3 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a19" order="S"/>
                     <bond atomRefs2="a17 a20" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;;s5;s2s3s5s7;;;s2s4s8s10;s1;s2s8s10s11;s1s12s13;s8s13s14;s10s11s13s14s15;s3s4;s3s4s8s11s17;s17s18;s9s17s18s19;s16;s7s8s15;s6s22;s6s18s19s22s23;s12s15s22;s11s16;s9s18s20s24s26;s9s26s27;s15s16s18s22s24;s12s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.992">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06689"
                           xFract="0.00923573"
                           y3="0.00063"
                           yFract="0.00008699"
                           z3="7.2037"
                           zFract="0.99463944"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04537"
                           xFract="0.00626439"
                           y3="1.76611"
                           yFract="0.24385283"
                           z3="1.76515"
                           zFract="0.24372028"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.72251"
                           xFract="0.23783283"
                           y3="0.01846"
                           yFract="0.00254884"
                           z3="1.75595"
                           zFract="0.24245001"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.70294"
                           xFract="0.23513074"
                           y3="1.81522"
                           yFract="0.25063362"
                           z3="0.00557"
                           zFract="0.00076907"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02672"
                           xFract="0.00368932"
                           y3="0.01425"
                           yFract="0.00196755"
                           z3="3.74064"
                           zFract="0.51648293"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.16588"
                           xFract="0.9894175"
                           y3="1.87812"
                           yFract="0.25931844"
                           z3="5.39079"
                           zFract="0.74432477"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.85559"
                           xFract="0.25620764"
                           y3="0.06119"
                           yFract="0.00844871"
                           z3="5.45892"
                           zFract="0.75373171"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.67329"
                           xFract="0.23103686"
                           y3="1.70953"
                           yFract="0.23604064"
                           z3="3.57805"
                           zFract="0.49403357"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20728"
                           xFract="0.99513374"
                           y3="3.61702"
                           yFract="0.49941429"
                           z3="0.05369"
                           zFract="0.00741316"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0706"
                           xFract="0.00974798"
                           y3="5.50766"
                           yFract="0.76046141"
                           z3="1.7395"
                           zFract="0.2401787"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.75653"
                           xFract="0.24253009"
                           y3="3.67209"
                           yFract="0.507018"
                           z3="1.78179"
                           zFract="0.24601782"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.7989"
                           xFract="0.24838026"
                           y3="5.4216"
                           yFract="0.74857881"
                           z3="7.17038"
                           zFract="0.99003883"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.03811"
                           xFract="0.00526198"
                           y3="3.71682"
                           yFract="0.51319402"
                           z3="3.62152"
                           zFract="0.50003562"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01678"
                           xFract="0.00231687"
                           y3="5.41341"
                           yFract="0.74744799"
                           z3="5.45611"
                           zFract="0.75334372"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.80686"
                           xFract="0.24947933"
                           y3="3.45713"
                           yFract="0.47733773"
                           z3="5.27184"
                           zFract="0.72790094"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.9365"
                           xFract="0.26737916"
                           y3="5.52117"
                           yFract="0.76232678"
                           z3="3.65456"
                           zFract="0.50459757"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.51176"
                           xFract="0.48488069"
                           y3="7.24245"
                           yFract="0.99998978"
                           z3="0.0479"
                           zFract="0.00661372"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65651"
                           xFract="0.50486681"
                           y3="1.84849"
                           yFract="0.25522732"
                           z3="1.83033"
                           zFract="0.25271991"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38147"
                           xFract="0.74303792"
                           y3="0.00112"
                           yFract="0.00015464"
                           z3="1.88978"
                           zFract="0.26092837"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.36753"
                           xFract="0.74111318"
                           y3="1.81643"
                           yFract="0.25080069"
                           z3="0.02081"
                           zFract="0.00287331"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71316"
                           xFract="0.51268867"
                           y3="7.17473"
                           yFract="0.99063945"
                           z3="3.69062"
                           zFract="0.5095765"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59156"
                           xFract="0.49589894"
                           y3="1.74856"
                           yFract="0.24142965"
                           z3="5.37168"
                           zFract="0.74168619"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47559"
                           xFract="0.75603339"
                           y3="0.05933"
                           yFract="0.0081919"
                           z3="5.43202"
                           zFract="0.75001754"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49483"
                           xFract="0.75868993"
                           y3="1.94331"
                           yFract="0.26831944"
                           z3="3.5393"
                           zFract="0.48868323"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60918"
                           xFract="0.4983318"
                           y3="3.5344"
                           yFract="0.48800667"
                           z3="7.20693"
                           zFract="0.99508541"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.64022"
                           xFract="0.5026176"
                           y3="5.33408"
                           yFract="0.73649463"
                           z3="1.69458"
                           zFract="0.23397644"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.46512"
                           xFract="0.75458777"
                           y3="3.55036"
                           yFract="0.49021032"
                           z3="1.68203"
                           zFract="0.23224362"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44396"
                           xFract="0.75166613"
                           y3="5.43347"
                           yFract="0.75021774"
                           z3="0.09281"
                           zFract="0.01281459"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68322"
                           xFract="0.50855475"
                           y3="3.53144"
                           yFract="0.48759797"
                           z3="3.70557"
                           zFract="0.51164069"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.66332"
                           xFract="0.50580709"
                           y3="5.41215"
                           yFract="0.74727402"
                           z3="5.60279"
                           zFract="0.77359633"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.43036"
                           xFract="0.74978833"
                           y3="3.65639"
                           yFract="0.50485024"
                           z3="5.50771"
                           zFract="0.76046831"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3768"
                           xFract="0.74239312"
                           y3="5.51822"
                           yFract="0.76191946"
                           z3="3.67485"
                           zFract="0.50739908"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a23 a24" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;;s1s5;s2s3s5s7;;;s2s4s8s10;;s8s10s11;s12s13;s8s13s14;s10s11s13s14s15;;s3s4s8s11;s18;s9s18s19;s16;s7s8s15;s6s22;s6s18s19s22s23;s12s15s22;s11s16s17;s9s18s20s24s26;s9s17s26s27;s15s16s18s22s24;s12s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.993">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06712"
                           xFract="0.00926749"
                           y3="0.00223"
                           yFract="0.0003079"
                           z3="7.1971"
                           zFract="0.99372815"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04339"
                           xFract="0.00599101"
                           y3="1.76609"
                           yFract="0.24385007"
                           z3="1.75574"
                           zFract="0.24242101"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.7327"
                           xFract="0.2392398"
                           y3="0.01911"
                           yFract="0.00263858"
                           z3="1.75584"
                           zFract="0.24243482"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.69424"
                           xFract="0.2339295"
                           y3="1.81599"
                           yFract="0.25073994"
                           z3="0.00963"
                           zFract="0.00132965"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02786"
                           xFract="0.00384673"
                           y3="0.02073"
                           yFract="0.00286226"
                           z3="3.74832"
                           zFract="0.51754333"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17259"
                           xFract="0.99034397"
                           y3="1.87674"
                           yFract="0.2591279"
                           z3="5.38834"
                           zFract="0.74398649"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.86859"
                           xFract="0.2580026"
                           y3="0.06278"
                           yFract="0.00866825"
                           z3="5.45588"
                           zFract="0.75331197"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6682"
                           xFract="0.23033407"
                           y3="1.70483"
                           yFract="0.23539169"
                           z3="3.56464"
                           zFract="0.49218201"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.20868"
                           xFract="0.99532704"
                           y3="3.61303"
                           yFract="0.49886338"
                           z3="0.05528"
                           zFract="0.0076327"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0807"
                           xFract="0.01114252"
                           y3="5.51308"
                           yFract="0.76120977"
                           z3="1.74028"
                           zFract="0.2402864"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74934"
                           xFract="0.24153734"
                           y3="3.67613"
                           yFract="0.50757581"
                           z3="1.77584"
                           zFract="0.24519629"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.8011"
                           xFract="0.24868402"
                           y3="5.42327"
                           yFract="0.74880939"
                           z3="7.16804"
                           zFract="0.98971574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04164"
                           xFract="0.00574938"
                           y3="3.72937"
                           yFract="0.51492684"
                           z3="3.61157"
                           zFract="0.49866179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01811"
                           xFract="0.00250051"
                           y3="5.40858"
                           yFract="0.74678109"
                           z3="5.45289"
                           zFract="0.75289913"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.8008"
                           xFract="0.2486426"
                           y3="3.46365"
                           yFract="0.47823797"
                           z3="5.26556"
                           zFract="0.72703384"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92871"
                           xFract="0.26630357"
                           y3="5.51081"
                           yFract="0.76089634"
                           z3="3.65669"
                           zFract="0.50489166"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.51171"
                           xFract="0.48487378"
                           y3="7.23949"
                           yFract="0.99958109"
                           z3="0.0536"
                           zFract="0.00740073"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65965"
                           xFract="0.50530036"
                           y3="1.84932"
                           yFract="0.25534192"
                           z3="1.82698"
                           zFract="0.25225736"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38052"
                           xFract="0.74290675"
                           y3="0.00122"
                           yFract="0.00016845"
                           z3="1.8879"
                           zFract="0.26066879"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.3575"
                           xFract="0.7397283"
                           y3="1.8173"
                           yFract="0.25092081"
                           z3="0.02168"
                           zFract="0.00299343"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71457"
                           xFract="0.51288335"
                           y3="7.17604"
                           yFract="0.99082033"
                           z3="3.69685"
                           zFract="0.51043669"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59102"
                           xFract="0.49582438"
                           y3="1.74521"
                           yFract="0.2409671"
                           z3="5.36965"
                           zFract="0.7414059"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.47181"
                           xFract="0.75551148"
                           y3="0.05421"
                           yFract="0.00748496"
                           z3="5.4449"
                           zFract="0.75179592"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.49937"
                           xFract="0.75931678"
                           y3="1.94911"
                           yFract="0.26912027"
                           z3="3.53278"
                           zFract="0.48778299"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61219"
                           xFract="0.4987474"
                           y3="3.53364"
                           yFract="0.48790173"
                           z3="7.21031"
                           zFract="0.9955521"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.63194"
                           xFract="0.50147435"
                           y3="5.33106"
                           yFract="0.73607764"
                           z3="1.69796"
                           zFract="0.23444313"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.47614"
                           xFract="0.75610933"
                           y3="3.54737"
                           yFract="0.48979748"
                           z3="1.69128"
                           zFract="0.2335208"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44677"
                           xFract="0.75205412"
                           y3="5.43498"
                           yFract="0.75042623"
                           z3="0.09386"
                           zFract="0.01295957"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.68969"
                           xFract="0.50944809"
                           y3="3.53084"
                           yFract="0.48751513"
                           z3="3.70508"
                           zFract="0.51157304"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65974"
                           xFract="0.50531279"
                           y3="5.40768"
                           yFract="0.74665683"
                           z3="5.60528"
                           zFract="0.77394013"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42694"
                           xFract="0.74931612"
                           y3="3.65763"
                           yFract="0.50502145"
                           z3="5.51192"
                           zFract="0.7610496"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.36199"
                           xFract="0.74034825"
                           y3="5.51379"
                           yFract="0.7613078"
                           z3="3.68619"
                           zFract="0.50896483"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;;s1s5;s2s3s5s7;;;s2s4s8s10;;s8s10s11;s12s13;s8s13s14;s10s11s13s14s15;;s3s4s8s11;s18;s9s18s19;s16;s7s8s15;s6s22;s6s18s19s22;s12s15s22;s11s16s17;s9s18s20s24s26;s9s17s26s27;s15s16s18s22s24;s12s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.994">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0663"
                           xFract="0.00915427"
                           y3="0.00391"
                           yFract="0.00053987"
                           z3="7.18999"
                           zFract="0.99274645"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.04035"
                           xFract="0.00557126"
                           y3="1.76628"
                           yFract="0.24387631"
                           z3="1.74639"
                           zFract="0.24113003"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.74442"
                           xFract="0.24085802"
                           y3="0.01943"
                           yFract="0.00268277"
                           z3="1.75643"
                           zFract="0.24251628"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.68633"
                           xFract="0.23283734"
                           y3="1.81727"
                           yFract="0.25091667"
                           z3="0.01344"
                           zFract="0.00185571"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0284"
                           xFract="0.00392128"
                           y3="0.02666"
                           yFract="0.00368104"
                           z3="3.75542"
                           zFract="0.51852365"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.17962"
                           xFract="0.99131463"
                           y3="1.87518"
                           yFract="0.2589125"
                           z3="5.38633"
                           zFract="0.74370896"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.88163"
                           xFract="0.25980307"
                           y3="0.06391"
                           yFract="0.00882427"
                           z3="5.45252"
                           zFract="0.75284804"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66433"
                           xFract="0.22979972"
                           y3="1.70072"
                           yFract="0.23482421"
                           z3="3.55058"
                           zFract="0.4902407"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21065"
                           xFract="0.99559905"
                           y3="3.60904"
                           yFract="0.49831247"
                           z3="0.05601"
                           zFract="0.00773349"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.0904"
                           xFract="0.01248184"
                           y3="5.51839"
                           yFract="0.76194294"
                           z3="1.74202"
                           zFract="0.24052665"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.74253"
                           xFract="0.24059706"
                           y3="3.67993"
                           yFract="0.50810049"
                           z3="1.77017"
                           zFract="0.24441341"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80334"
                           xFract="0.24899331"
                           y3="5.42449"
                           yFract="0.74897784"
                           z3="7.1658"
                           zFract="0.98940646"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04477"
                           xFract="0.00618155"
                           y3="3.74244"
                           yFract="0.51673146"
                           z3="3.60071"
                           zFract="0.49716232"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.01945"
                           xFract="0.00268553"
                           y3="5.40359"
                           yFract="0.74609211"
                           z3="5.44945"
                           zFract="0.75242415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.79468"
                           xFract="0.24779759"
                           y3="3.47148"
                           yFract="0.47931909"
                           z3="5.2602"
                           zFract="0.72629376"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.92028"
                           xFract="0.26513961"
                           y3="5.49949"
                           yFract="0.75933335"
                           z3="3.65877"
                           zFract="0.50517886"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.5126"
                           xFract="0.48499667"
                           y3="7.23683"
                           yFract="0.99921381"
                           z3="0.0595"
                           zFract="0.00821537"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66196"
                           xFract="0.50561931"
                           y3="1.84981"
                           yFract="0.25540958"
                           z3="1.82376"
                           zFract="0.25181277"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38004"
                           xFract="0.74284048"
                           y3="0.00137"
                           yFract="0.00018916"
                           z3="1.8854"
                           zFract="0.26032361"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.34764"
                           xFract="0.7383669"
                           y3="1.81726"
                           yFract="0.25091529"
                           z3="0.02209"
                           zFract="0.00305004"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71508"
                           xFract="0.51295377"
                           y3="7.17834"
                           yFract="0.9911379"
                           z3="3.70269"
                           zFract="0.51124304"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59099"
                           xFract="0.49582024"
                           y3="1.74201"
                           yFract="0.24052526"
                           z3="5.36798"
                           zFract="0.74117531"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.46758"
                           xFract="0.75492743"
                           y3="0.04864"
                           yFract="0.00671589"
                           z3="5.45878"
                           zFract="0.75371238"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50418"
                           xFract="0.75998091"
                           y3="1.95418"
                           yFract="0.2698203"
                           z3="3.52666"
                           zFract="0.48693798"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61464"
                           xFract="0.49908568"
                           y3="3.53298"
                           yFract="0.4878106"
                           z3="7.21378"
                           zFract="0.99603122"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.62305"
                           xFract="0.50024688"
                           y3="5.32827"
                           yFract="0.73569242"
                           z3="1.70251"
                           zFract="0.23507136"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.48736"
                           xFract="0.75765852"
                           y3="3.54527"
                           yFract="0.48950753"
                           z3="1.70216"
                           zFract="0.23502304"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.44997"
                           xFract="0.75249595"
                           y3="5.43707"
                           yFract="0.75071481"
                           z3="0.09433"
                           zFract="0.01302446"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.69592"
                           xFract="0.51030828"
                           y3="3.53124"
                           yFract="0.48757036"
                           z3="3.70375"
                           zFract="0.5113894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.65586"
                           xFract="0.50477706"
                           y3="5.40319"
                           yFract="0.74603688"
                           z3="5.60683"
                           zFract="0.77415415"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42355"
                           xFract="0.74884805"
                           y3="3.65877"
                           yFract="0.50517886"
                           z3="5.51585"
                           zFract="0.76159223"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.34743"
                           xFract="0.73833791"
                           y3="5.50789"
                           yFract="0.76049317"
                           z3="3.69759"
                           zFract="0.51053887"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;;s1s5;s2s3s5s7;;;s2s4s8s10;;s8s10s11;s12s13;s8s13s14;s10s11s13s14s15;;s3s4s8s11;s18;s9s18s19;s16;s7s8s15;s6s22;s6s18s19s22;s12s15s22;s11s16s17;s9s18s20s24s26;s9s17s26s27;s15s16s18s22s24s27;s12s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.995">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.06444"
                           xFract="0.00889745"
                           y3="0.00564"
                           yFract="0.00077873"
                           z3="7.1824"
                           zFract="0.99169847"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03621"
                           xFract="0.00499964"
                           y3="1.76659"
                           yFract="0.24391911"
                           z3="1.73716"
                           zFract="0.23985561"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.75764"
                           xFract="0.24268335"
                           y3="0.0194"
                           yFract="0.00267862"
                           z3="1.75771"
                           zFract="0.24269302"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67938"
                           xFract="0.23187773"
                           y3="1.81906"
                           yFract="0.25116382"
                           z3="0.01689"
                           zFract="0.00233206"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02823"
                           xFract="0.00389781"
                           y3="0.0319"
                           yFract="0.00440454"
                           z3="3.7619"
                           zFract="0.51941837"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.18691"
                           xFract="0.99232119"
                           y3="1.8735"
                           yFract="0.25868054"
                           z3="5.38478"
                           zFract="0.74349495"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.89459"
                           xFract="0.26159251"
                           y3="0.06453"
                           yFract="0.00890988"
                           z3="5.44885"
                           zFract="0.75234131"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66178"
                           xFract="0.22944763"
                           y3="1.69735"
                           yFract="0.23435891"
                           z3="3.53597"
                           zFract="0.48822344"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21313"
                           xFract="0.99594147"
                           y3="3.60514"
                           yFract="0.49777398"
                           z3="0.0558"
                           zFract="0.0077045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.09961"
                           xFract="0.01375349"
                           y3="5.52363"
                           yFract="0.76266644"
                           z3="1.74472"
                           zFract="0.24089944"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73619"
                           xFract="0.23972168"
                           y3="3.68342"
                           yFract="0.50858237"
                           z3="1.7648"
                           zFract="0.24367196"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80557"
                           xFract="0.24930121"
                           y3="5.42523"
                           yFract="0.74908002"
                           z3="7.16364"
                           zFract="0.98910822"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0474"
                           xFract="0.00654468"
                           y3="3.75594"
                           yFract="0.51859545"
                           z3="3.5890"
                           zFract="0.49554548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02076"
                           xFract="0.0028664"
                           y3="5.39846"
                           yFract="0.74538379"
                           z3="5.44582"
                           zFract="0.75192295"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78856"
                           xFract="0.24695258"
                           y3="3.48058"
                           yFract="0.48057556"
                           z3="5.2558"
                           zFract="0.72568624"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.91128"
                           xFract="0.26389695"
                           y3="5.48728"
                           yFract="0.75764747"
                           z3="3.66078"
                           zFract="0.50545639"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.51445"
                           xFract="0.4852521"
                           y3="7.23449"
                           yFract="0.99889072"
                           z3="0.06555"
                           zFract="0.00905071"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66338"
                           xFract="0.50581538"
                           y3="1.84998"
                           yFract="0.25543305"
                           z3="1.82072"
                           zFract="0.25139302"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38004"
                           xFract="0.74284048"
                           y3="0.0015"
                           yFract="0.00020711"
                           z3="1.88233"
                           zFract="0.25989973"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.33804"
                           xFract="0.7370414"
                           y3="1.81629"
                           yFract="0.25078136"
                           z3="0.0220"
                           zFract="0.00303762"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71467"
                           xFract="0.51289716"
                           y3="7.18161"
                           yFract="0.9915894"
                           z3="3.70806"
                           zFract="0.5119845"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.5915"
                           xFract="0.49589066"
                           y3="1.73909"
                           yFract="0.24012209"
                           z3="5.36671"
                           zFract="0.74099996"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4629"
                           xFract="0.75428124"
                           y3="0.04265"
                           yFract="0.00588883"
                           z3="5.47361"
                           zFract="0.75576001"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.50928"
                           xFract="0.76068509"
                           y3="1.95843"
                           yFract="0.27040711"
                           z3="3.52103"
                           zFract="0.48616063"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61646"
                           xFract="0.49933697"
                           y3="3.53243"
                           yFract="0.48773466"
                           z3="7.21733"
                           zFract="0.99652138"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.61364"
                           xFract="0.4989476"
                           y3="5.32572"
                           yFract="0.73534033"
                           z3="1.70824"
                           zFract="0.23586253"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.49873"
                           xFract="0.75922841"
                           y3="3.54419"
                           yFract="0.48935841"
                           z3="1.71456"
                           zFract="0.23673515"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45354"
                           xFract="0.75298888"
                           y3="5.4397"
                           yFract="0.75107794"
                           z3="0.09426"
                           zFract="0.0130148"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70182"
                           xFract="0.51112292"
                           y3="3.53264"
                           yFract="0.48776366"
                           z3="3.70155"
                           zFract="0.51108564"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.6517"
                           xFract="0.50420268"
                           y3="5.39868"
                           yFract="0.74541417"
                           z3="5.60744"
                           zFract="0.77423837"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.42026"
                           xFract="0.74839379"
                           y3="3.65976"
                           yFract="0.50531555"
                           z3="5.51947"
                           zFract="0.76209206"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.33323"
                           xFract="0.73637726"
                           y3="5.50053"
                           yFract="0.75947694"
                           z3="3.70898"
                           zFract="0.51211152"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a25" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;;s1s5;s2s3s5s7;;;s2s4s8s10;;s8s10s11;s12s13;s8s13s14;s10s11s13s14s15;;s3s4s8s11;s18;s9s18s19;s16;s7s8s15;s6s22;s6s18s19s22;s12s15s22;s11s16s17;s9s18s20s24s26;s9s17s26s27;s15s16s18s22s24s26s27;s12s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.996">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.0616"
                           xFract="0.00850532"
                           y3="0.00736"
                           yFract="0.00101622"
                           z3="7.17439"
                           zFract="0.99059251"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.03096"
                           xFract="0.00427475"
                           y3="1.76693"
                           yFract="0.24396605"
                           z3="1.72814"
                           zFract="0.23861019"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.77226"
                           xFract="0.24470199"
                           y3="0.0190"
                           yFract="0.00262339"
                           z3="1.75969"
                           zFract="0.2429664"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.67354"
                           xFract="0.23107138"
                           y3="1.82133"
                           yFract="0.25147725"
                           z3="0.0199"
                           zFract="0.00274766"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02727"
                           xFract="0.00376526"
                           y3="0.03635"
                           yFract="0.00501897"
                           z3="3.76771"
                           zFract="0.52022058"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.19439"
                           xFract="0.99335397"
                           y3="1.87172"
                           yFract="0.25843477"
                           z3="5.38369"
                           zFract="0.74334445"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.90734"
                           xFract="0.26335294"
                           y3="0.0646"
                           yFract="0.00891954"
                           z3="5.4449"
                           zFract="0.75179592"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66063"
                           xFract="0.22928885"
                           y3="1.69485"
                           yFract="0.23401372"
                           z3="3.52091"
                           zFract="0.48614406"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21605"
                           xFract="0.99634464"
                           y3="3.60138"
                           yFract="0.49725482"
                           z3="0.05458"
                           zFract="0.00753605"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.10822"
                           xFract="0.0149423"
                           y3="5.52886"
                           yFract="0.76338856"
                           z3="1.74834"
                           zFract="0.24139927"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.73041"
                           xFract="0.23892361"
                           y3="3.68655"
                           yFract="0.50901454"
                           z3="1.75975"
                           zFract="0.24297469"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80773"
                           xFract="0.24959945"
                           y3="5.4255"
                           yFract="0.7491173"
                           z3="7.16158"
                           zFract="0.98882379"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.04947"
                           xFract="0.00683049"
                           y3="3.76974"
                           yFract="0.52050086"
                           z3="3.57651"
                           zFract="0.49382094"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02204"
                           xFract="0.00304314"
                           y3="5.39326"
                           yFract="0.74466581"
                           z3="5.44204"
                           zFract="0.75140103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.78252"
                           xFract="0.24611862"
                           y3="3.49082"
                           yFract="0.48198943"
                           z3="5.25239"
                           zFract="0.72521541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.90181"
                           xFract="0.2625894"
                           y3="5.47432"
                           yFract="0.75585804"
                           z3="3.66269"
                           zFract="0.50572011"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.51731"
                           xFract="0.48564699"
                           y3="7.23247"
                           yFract="0.99861181"
                           z3="0.0717"
                           zFract="0.00989986"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66387"
                           xFract="0.50588303"
                           y3="1.84983"
                           yFract="0.25541234"
                           z3="1.81792"
                           zFract="0.25100642"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38053"
                           xFract="0.74290814"
                           y3="0.00157"
                           yFract="0.00021678"
                           z3="1.87874"
                           zFract="0.25940404"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32882"
                           xFract="0.73576836"
                           y3="1.81442"
                           yFract="0.25052316"
                           z3="0.0214"
                           zFract="0.00295477"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.7133"
                           xFract="0.512708"
                           y3="7.18587"
                           yFract="0.99217759"
                           z3="3.71286"
                           zFract="0.51264725"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59254"
                           xFract="0.49603426"
                           y3="1.73659"
                           yFract="0.23977691"
                           z3="5.36584"
                           zFract="0.74087984"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.45781"
                           xFract="0.75357845"
                           y3="0.03624"
                           yFract="0.00500378"
                           z3="5.4893"
                           zFract="0.75792638"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.51471"
                           xFract="0.76143483"
                           y3="1.96176"
                           yFract="0.2708669"
                           z3="3.51604"
                           zFract="0.48547164"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61762"
                           xFract="0.49949714"
                           y3="3.53203"
                           yFract="0.48767943"
                           z3="7.22098"
                           zFract="0.99702535"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.6038"
                           xFract="0.49758896"
                           y3="5.32342"
                           yFract="0.73502276"
                           z3="1.71515"
                           zFract="0.23681661"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.51015"
                           xFract="0.76080521"
                           y3="3.54427"
                           yFract="0.48936945"
                           z3="1.72838"
                           zFract="0.23864332"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.45747"
                           xFract="0.7535315"
                           y3="5.44281"
                           yFract="0.75150735"
                           z3="0.09373"
                           zFract="0.01294162"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.70729"
                           xFract="0.51187818"
                           y3="3.53501"
                           yFract="0.48809089"
                           z3="3.69849"
                           zFract="0.51066313"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64725"
                           xFract="0.50358825"
                           y3="5.39417"
                           yFract="0.74479146"
                           z3="5.60708"
                           zFract="0.77418867"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41713"
                           xFract="0.74796162"
                           y3="3.66054"
                           yFract="0.50542325"
                           z3="5.52275"
                           zFract="0.76254494"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.3195"
                           xFract="0.73448152"
                           y3="5.49176"
                           yFract="0.75826604"
                           z3="3.72027"
                           zFract="0.51367037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;;s1s5;s2s3s5s7;;;s2s4s8s10;;s8s10s11;s12s13;s8s13s14;s10s11s13s14s15;;s3s4s8s11;s18;s9s18s19;s16;s7s8s15;s6s22;s6s18s19s22;s12s22;s11s16s17;s9s18s20s24s26;s9s17s26s27;s15s16s18s22s24s26s27;s12s15s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.997">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05785"
                           xFract="0.00798755"
                           y3="0.00905"
                           yFract="0.00124956"
                           z3="7.16601"
                           zFract="0.98943545"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.02457"
                           xFract="0.00339246"
                           y3="1.76721"
                           yFract="0.24400471"
                           z3="1.71941"
                           zFract="0.23740481"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.78818"
                           xFract="0.24690011"
                           y3="0.01822"
                           yFract="0.0025157"
                           z3="1.76236"
                           zFract="0.24333506"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66898"
                           xFract="0.23044176"
                           y3="1.82406"
                           yFract="0.25185419"
                           z3="0.02238"
                           zFract="0.00309008"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02545"
                           xFract="0.00351397"
                           y3="0.03991"
                           yFract="0.00551051"
                           z3="3.77282"
                           zFract="0.52092613"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.2020"
                           xFract="0.99440471"
                           y3="1.86988"
                           yFract="0.25818071"
                           z3="5.38306"
                           zFract="0.74325746"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.91973"
                           xFract="0.26506367"
                           y3="0.06408"
                           yFract="0.00884774"
                           z3="5.44068"
                           zFract="0.75121325"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66094"
                           xFract="0.22933165"
                           y3="1.69336"
                           yFract="0.23380799"
                           z3="3.50553"
                           zFract="0.48402049"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.21935"
                           xFract="0.99680029"
                           y3="3.59786"
                           yFract="0.49676881"
                           z3="0.05228"
                           zFract="0.00721848"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.11613"
                           xFract="0.01603447"
                           y3="5.53412"
                           yFract="0.76411483"
                           z3="1.75283"
                           zFract="0.24201922"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72528"
                           xFract="0.2382153"
                           y3="3.68922"
                           yFract="0.50938319"
                           z3="1.75505"
                           zFract="0.24232574"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.80977"
                           xFract="0.24988112"
                           y3="5.42531"
                           yFract="0.74909106"
                           z3="7.15962"
                           zFract="0.98855316"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.0509"
                           xFract="0.00702794"
                           y3="3.78371"
                           yFract="0.52242975"
                           z3="3.56331"
                           zFract="0.49199837"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02326"
                           xFract="0.00321159"
                           y3="5.38803"
                           yFract="0.74394369"
                           z3="5.43816"
                           zFract="0.75086531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77665"
                           xFract="0.24530813"
                           y3="3.50211"
                           yFract="0.48354828"
                           z3="5.2500"
                           zFract="0.72488541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.89198"
                           xFract="0.26123213"
                           y3="5.46075"
                           yFract="0.75398438"
                           z3="3.6645"
                           zFract="0.50597002"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.52119"
                           xFract="0.48618272"
                           y3="7.23078"
                           yFract="0.99837847"
                           z3="0.07788"
                           zFract="0.01075316"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.6634"
                           xFract="0.50581814"
                           y3="1.8494"
                           yFract="0.25535297"
                           z3="1.81543"
                           zFract="0.25066261"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38153"
                           xFract="0.74304621"
                           y3="0.00151"
                           yFract="0.00020849"
                           z3="1.8747"
                           zFract="0.25884623"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.32007"
                           xFract="0.73456022"
                           y3="1.81167"
                           yFract="0.25014346"
                           z3="0.02029"
                           zFract="0.00280151"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.71098"
                           xFract="0.51238767"
                           y3="7.19106"
                           yFract="0.99289419"
                           z3="3.7170"
                           zFract="0.51321887"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59413"
                           xFract="0.49625379"
                           y3="1.73464"
                           yFract="0.23950766"
                           z3="5.36541"
                           zFract="0.74082047"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.4523"
                           xFract="0.75281766"
                           y3="0.02943"
                           yFract="0.0040635"
                           z3="5.50572"
                           zFract="0.76019355"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52046"
                           xFract="0.76222875"
                           y3="1.96405"
                           yFract="0.27118308"
                           z3="3.51182"
                           zFract="0.48488897"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61807"
                           xFract="0.49955927"
                           y3="3.53182"
                           yFract="0.48765044"
                           z3="7.22473"
                           zFract="0.99754312"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.59366"
                           xFract="0.4961889"
                           y3="5.32139"
                           yFract="0.73474247"
                           z3="1.72323"
                           zFract="0.23793225"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.52151"
                           xFract="0.76237372"
                           y3="3.54563"
                           yFract="0.48955723"
                           z3="1.74342"
                           zFract="0.24071995"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46171"
                           xFract="0.75411693"
                           y3="5.44634"
                           yFract="0.75199475"
                           z3="0.09278"
                           zFract="0.01281045"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71223"
                           xFract="0.51256026"
                           y3="3.53832"
                           yFract="0.48854792"
                           z3="3.69459"
                           zFract="0.51012465"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.64252"
                           xFract="0.50293516"
                           y3="5.38969"
                           yFract="0.74417289"
                           z3="5.60575"
                           zFract="0.77400503"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41421"
                           xFract="0.74755845"
                           y3="3.66105"
                           yFract="0.50549366"
                           z3="5.52569"
                           zFract="0.76295087"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.30635"
                           xFract="0.73266585"
                           y3="5.48168"
                           yFract="0.75687426"
                           z3="3.73138"
                           zFract="0.51520437"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a22" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s2s3;;s1s5;s2s3s5s7;;;s2s4s8s10;;s8s10s11;s12s13;s8s13s14;s10s11s13s14s15;;s3s4s8s11;s18;s9s18s19;s16;s7s8s15;s6s22;s6s18s19s22;s12s22;s11s16s17;s9s18s20s24s26;s9s17s26s27;s15s16s18s22s24s26s27;s12s15s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.998">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.05329"
                           xFract="0.00735793"
                           y3="0.01065"
                           yFract="0.00147048"
                           z3="7.15736"
                           zFract="0.98824112"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.0171"
                           xFract="0.00236106"
                           y3="1.76732"
                           yFract="0.2440199"
                           z3="1.71105"
                           zFract="0.23625051"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.80525"
                           xFract="0.24925703"
                           y3="0.01705"
                           yFract="0.00235415"
                           z3="1.76568"
                           zFract="0.24379346"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66585"
                           xFract="0.23000959"
                           y3="1.82719"
                           yFract="0.25228636"
                           z3="0.02425"
                           zFract="0.00334828"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.02274"
                           xFract="0.00313979"
                           y3="0.0425"
                           yFract="0.00586812"
                           z3="3.77718"
                           zFract="0.52152813"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.20967"
                           xFract="0.99546374"
                           y3="1.86804"
                           yFract="0.25792666"
                           z3="5.38287"
                           zFract="0.74323123"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.93159"
                           xFract="0.26670122"
                           y3="0.06296"
                           yFract="0.0086931"
                           z3="5.43626"
                           zFract="0.75060297"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.66273"
                           xFract="0.2295788"
                           y3="1.69301"
                           yFract="0.23375967"
                           z3="3.48998"
                           zFract="0.48187345"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.2229"
                           xFract="0.99729045"
                           y3="3.59465"
                           yFract="0.49632559"
                           z3="0.04889"
                           zFract="0.00675041"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12327"
                           xFract="0.01702031"
                           y3="5.53949"
                           yFract="0.76485628"
                           z3="1.75812"
                           zFract="0.24274963"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.72088"
                           xFract="0.23760777"
                           y3="3.69138"
                           yFract="0.50968143"
                           z3="1.75072"
                           zFract="0.24172788"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81165"
                           xFract="0.2501407"
                           y3="5.42466"
                           yFract="0.74900132"
                           z3="7.1578"
                           zFract="0.98830187"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05161"
                           xFract="0.00712597"
                           y3="3.79767"
                           yFract="0.52435725"
                           z3="3.54954"
                           zFract="0.4900971"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02437"
                           xFract="0.00336485"
                           y3="5.38284"
                           yFract="0.74322708"
                           z3="5.43423"
                           zFract="0.75032268"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.77104"
                           xFract="0.24453354"
                           y3="3.51428"
                           yFract="0.48522863"
                           z3="5.24866"
                           zFract="0.72470039"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.88193"
                           xFract="0.2598445"
                           y3="5.44676"
                           yFract="0.75205274"
                           z3="3.66618"
                           zFract="0.50620198"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.52609"
                           xFract="0.48685928"
                           y3="7.22939"
                           yFract="0.99818654"
                           z3="0.08402"
                           zFract="0.01160093"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.66197"
                           xFract="0.50562069"
                           y3="1.8487"
                           yFract="0.25525632"
                           z3="1.8133"
                           zFract="0.25036852"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38303"
                           xFract="0.74325332"
                           y3="0.00128"
                           yFract="0.00017673"
                           z3="1.8703"
                           zFract="0.2582387"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.31191"
                           xFract="0.73343354"
                           y3="1.80812"
                           yFract="0.2496533"
                           z3="0.01868"
                           zFract="0.00257921"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.70775"
                           xFract="0.51194169"
                           y3="7.19714"
                           yFract="0.99373368"
                           z3="3.72037"
                           zFract="0.51368418"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59626"
                           xFract="0.49654789"
                           y3="1.73338"
                           yFract="0.23933369"
                           z3="5.36541"
                           zFract="0.74082047"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44639"
                           xFract="0.75200165"
                           y3="0.02225"
                           yFract="0.00307213"
                           z3="5.52272"
                           zFract="0.76254079"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.52651"
                           xFract="0.76306409"
                           y3="1.96522"
                           yFract="0.27134463"
                           z3="3.5085"
                           zFract="0.48443057"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6178"
                           xFract="0.49952199"
                           y3="3.53182"
                           yFract="0.48765044"
                           z3="7.2286"
                           zFract="0.99807747"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.58334"
                           xFract="0.49476398"
                           y3="5.31964"
                           yFract="0.73450085"
                           z3="1.73243"
                           zFract="0.23920252"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.53269"
                           xFract="0.76391739"
                           y3="3.54838"
                           yFract="0.48993693"
                           z3="1.75948"
                           zFract="0.24293741"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.46623"
                           xFract="0.75474103"
                           y3="5.45019"
                           yFract="0.75252633"
                           z3="0.0915"
                           zFract="0.01263372"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.71653"
                           xFract="0.51315398"
                           y3="3.54249"
                           yFract="0.48912368"
                           z3="3.68986"
                           zFract="0.50947156"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63753"
                           xFract="0.50224618"
                           y3="5.38526"
                           yFract="0.74356122"
                           z3="5.60345"
                           zFract="0.77368746"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.41156"
                           xFract="0.74719255"
                           y3="3.66123"
                           yFract="0.50551852"
                           z3="5.52826"
                           zFract="0.76330572"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.29389"
                           xFract="0.73094545"
                           y3="5.47041"
                           yFract="0.75531817"
                           z3="3.74219"
                           zFract="0.51669694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a24" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;s3;;s1s5;s2s3s5s7;;;s2s4s8s10;;s8s10s11;s12s13;s8s13s14;s10s11s13s14s15;;s3s4s8s11;s18;s9s18s19;s16;s7s15;s6s22;s6s18s19s22;s12s22;s11s16s17;s9s18s20s24s26;s9s17s26s27;s15s16s18s22s24s26s27;s12s15s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.999">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04803"
                           xFract="0.00663167"
                           y3="0.01214"
                           yFract="0.00167621"
                           z3="7.14853"
                           zFract="0.98702193"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="0.00858"
                           xFract="0.00118467"
                           y3="1.76718"
                           yFract="0.24400057"
                           z3="1.70314"
                           zFract="0.23515835"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.82328"
                           xFract="0.25174649"
                           y3="0.01547"
                           yFract="0.002136"
                           z3="1.76962"
                           zFract="0.24433747"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.66425"
                           xFract="0.22978868"
                           y3="1.83065"
                           yFract="0.25276409"
                           z3="0.02546"
                           zFract="0.00351535"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.0191"
                           xFract="0.0026372"
                           y3="0.04406"
                           yFract="0.00608351"
                           z3="3.78077"
                           zFract="0.52202381"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.21735"
                           xFract="0.99652414"
                           y3="1.86622"
                           yFract="0.25767536"
                           z3="5.38309"
                           zFract="0.7432616"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.94277"
                           xFract="0.26824488"
                           y3="0.06122"
                           yFract="0.00845285"
                           z3="5.43167"
                           zFract="0.74996921"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6660"
                           xFract="0.2300303"
                           y3="1.69388"
                           yFract="0.23387979"
                           z3="3.47443"
                           zFract="0.4797264"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.22662"
                           xFract="0.99780408"
                           y3="3.59183"
                           yFract="0.49593622"
                           z3="0.04437"
                           zFract="0.00612632"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.12953"
                           xFract="0.01788465"
                           y3="5.54502"
                           yFract="0.76561983"
                           z3="1.76412"
                           zFract="0.24357807"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.7173"
                           xFract="0.23711347"
                           y3="3.69294"
                           yFract="0.50989683"
                           z3="1.74677"
                           zFract="0.24118249"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81331"
                           xFract="0.2503699"
                           y3="5.4236"
                           yFract="0.74885496"
                           z3="7.15613"
                           zFract="0.98807129"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05154"
                           xFract="0.0071163"
                           y3="3.81142"
                           yFract="0.52625576"
                           z3="3.53534"
                           zFract="0.48813646"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02534"
                           xFract="0.00349878"
                           y3="5.37777"
                           yFract="0.74252705"
                           z3="5.4303"
                           zFract="0.74978005"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76576"
                           xFract="0.24380451"
                           y3="3.52717"
                           yFract="0.4870084"
                           z3="5.24839"
                           zFract="0.72466311"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.87181"
                           xFract="0.25844719"
                           y3="5.43255"
                           yFract="0.75009071"
                           z3="3.66771"
                           zFract="0.50641323"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53199"
                           xFract="0.48767391"
                           y3="7.2283"
                           yFract="0.99803604"
                           z3="0.09001"
                           zFract="0.01242799"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65958"
                           xFract="0.5052907"
                           y3="1.84778"
                           yFract="0.25512929"
                           z3="1.81159"
                           zFract="0.25013241"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38503"
                           xFract="0.74352947"
                           y3="0.00083"
                           yFract="0.0001146"
                           z3="1.86561"
                           zFract="0.25759114"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.30446"
                           xFract="0.73240489"
                           y3="1.80384"
                           yFract="0.24906234"
                           z3="0.01661"
                           zFract="0.0022934"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.7037"
                           xFract="0.5113825"
                           y3="7.20403"
                           yFract="0.994685"
                           z3="3.72288"
                           zFract="0.51403074"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.59892"
                           xFract="0.49691516"
                           y3="1.73296"
                           yFract="0.2392757"
                           z3="5.36584"
                           zFract="0.74087984"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.44011"
                           xFract="0.75113455"
                           y3="0.01473"
                           yFract="0.00203382"
                           z3="5.5401"
                           zFract="0.76494051"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53283"
                           xFract="0.76393672"
                           y3="1.96518"
                           yFract="0.27133911"
                           z3="3.50621"
                           zFract="0.48411438"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61682"
                           xFract="0.49938668"
                           y3="3.53208"
                           yFract="0.48768634"
                           z3="7.23256"
                           zFract="0.99862424"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.57297"
                           xFract="0.49333216"
                           y3="5.31819"
                           yFract="0.73430064"
                           z3="1.7427"
                           zFract="0.24062054"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.54356"
                           xFract="0.76541824"
                           y3="3.55261"
                           yFract="0.49052098"
                           z3="1.77631"
                           zFract="0.24526118"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47098"
                           xFract="0.75539688"
                           y3="5.45428"
                           yFract="0.75309105"
                           z3="0.08995"
                           zFract="0.0124197"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.7201"
                           xFract="0.5136469"
                           y3="3.54742"
                           yFract="0.48980438"
                           z3="3.68434"
                           zFract="0.50870939"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.63228"
                           xFract="0.50152129"
                           y3="5.38089"
                           yFract="0.74295784"
                           z3="5.60022"
                           zFract="0.77324148"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40922"
                           xFract="0.74686946"
                           y3="3.6610"
                           yFract="0.50548676"
                           z3="5.53047"
                           zFract="0.76361086"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.28224"
                           xFract="0.7293369"
                           y3="5.4581"
                           yFract="0.75361849"
                           z3="3.7526"
                           zFract="0.51813429"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a11" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a8" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;s2;s2s3;;;s1s5;s2s3s5s7;;;s2s4s8s10;;s8s10s11;s12s13;s8s13s14;s10s11s13s14s15;;s3s4s8s11;s18;s9s18s19;s16;s7s15;s6s22;s6s18s19;s12s22;s11s16s17;s9s18s20s24s26;s9s17s26s27;s15s16s18s22s24s26s27;s12s15s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
               <molecule id="calculation.position.1000">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">7.242524</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="0.04223"
                           xFract="0.00583084"
                           y3="0.01348"
                           yFract="0.00186123"
                           z3="7.13966"
                           zFract="0.98579722"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="7.24165"
                           xFract="0.99987932"
                           y3="1.7667"
                           yFract="0.2439343"
                           z3="1.69575"
                           zFract="0.23413799"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="1.84207"
                           xFract="0.25434089"
                           y3="0.01346"
                           yFract="0.00185847"
                           z3="1.77413"
                           zFract="0.24496018"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="1.6643"
                           xFract="0.22979558"
                           y3="1.83436"
                           yFract="0.25327634"
                           z3="0.02596"
                           zFract="0.00358439"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="0.01456"
                           xFract="0.00201035"
                           y3="0.04454"
                           yFract="0.00614979"
                           z3="3.78357"
                           zFract="0.52241042"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="7.22497"
                           xFract="0.99757626"
                           y3="1.86445"
                           yFract="0.25743097"
                           z3="5.38369"
                           zFract="0.74334445"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="1.9531"
                           xFract="0.26967118"
                           y3="0.05885"
                           yFract="0.00812562"
                           z3="5.42699"
                           zFract="0.74932303"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="1.6707"
                           xFract="0.23067925"
                           y3="1.69605"
                           yFract="0.23417941"
                           z3="3.45906"
                           zFract="0.47760422"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="7.23037"
                           xFract="0.99832186"
                           y3="3.58948"
                           yFract="0.49561175"
                           z3="0.03875"
                           zFract="0.00535034"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="0.13485"
                           xFract="0.0186192"
                           y3="5.55079"
                           yFract="0.76641651"
                           z3="1.77071"
                           zFract="0.24448797"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="1.71459"
                           xFract="0.23673929"
                           y3="3.69384"
                           yFract="0.51002109"
                           z3="1.7432"
                           zFract="0.24068957"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="1.81471"
                           xFract="0.2505632"
                           y3="5.42216"
                           yFract="0.74865613"
                           z3="7.15463"
                           zFract="0.98786418"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="0.05064"
                           xFract="0.00699204"
                           y3="3.82473"
                           yFract="0.52809352"
                           z3="3.52091"
                           zFract="0.48614406"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="0.02612"
                           xFract="0.00360648"
                           y3="5.37289"
                           yFract="0.74185325"
                           z3="5.42642"
                           zFract="0.74924432"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="1.76088"
                           xFract="0.24313071"
                           y3="3.54059"
                           yFract="0.48886134"
                           z3="5.24921"
                           zFract="0.72477633"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="1.8618"
                           xFract="0.25706508"
                           y3="5.41838"
                           yFract="0.74813421"
                           z3="3.66906"
                           zFract="0.50659963"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="3.53884"
                           xFract="0.48861971"
                           y3="7.22746"
                           yFract="0.99792006"
                           z3="0.09577"
                           zFract="0.01322329"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="3.65629"
                           xFract="0.50483644"
                           y3="1.84669"
                           yFract="0.25497879"
                           z3="1.81034"
                           zFract="0.24995982"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="5.38751"
                           xFract="0.74387189"
                           y3="0.00012"
                           yFract="0.00001657"
                           z3="1.86074"
                           zFract="0.25691872"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="5.29781"
                           xFract="0.7314867"
                           y3="1.79897"
                           yFract="0.24838993"
                           z3="0.01413"
                           zFract="0.00195098"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="3.69891"
                           xFract="0.51072112"
                           y3="7.21163"
                           yFract="0.99573436"
                           z3="3.72442"
                           zFract="0.51424338"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="3.60209"
                           xFract="0.49735286"
                           y3="1.7335"
                           yFract="0.23935026"
                           z3="5.36671"
                           zFract="0.74099996"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="5.43345"
                           xFract="0.75021498"
                           y3="0.00689"
                           yFract="0.00095133"
                           z3="5.55763"
                           zFract="0.76736094"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="5.53937"
                           xFract="0.76483972"
                           y3="1.96385"
                           yFract="0.27115547"
                           z3="3.50506"
                           zFract="0.48395559"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61513"
                           xFract="0.49915333"
                           y3="3.53264"
                           yFract="0.48776366"
                           z3="7.23663"
                           zFract="0.9991862"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="3.56271"
                           xFract="0.49191553"
                           y3="5.31706"
                           yFract="0.73414462"
                           z3="1.75396"
                           zFract="0.24217524"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="5.55396"
                           xFract="0.76685421"
                           y3="3.5584"
                           yFract="0.49132043"
                           z3="1.79361"
                           zFract="0.24764985"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="5.47589"
                           xFract="0.75607482"
                           y3="5.45847"
                           yFract="0.75366958"
                           z3="0.08821"
                           zFract="0.01217946"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="3.72285"
                           xFract="0.5140266"
                           y3="3.55299"
                           yFract="0.49057345"
                           z3="3.67806"
                           zFract="0.50784229"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="3.62681"
                           xFract="0.50076603"
                           y3="5.37663"
                           yFract="0.74236965"
                           z3="5.5961"
                           zFract="0.77267262"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="5.40722"
                           xFract="0.74659331"
                           y3="3.66032"
                           yFract="0.50539287"
                           z3="5.5323"
                           zFract="0.76386354"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="5.2715"
                           xFract="0.72785399"
                           y3="5.44498"
                           yFract="0.75180697"
                           z3="3.7625"
                           zFract="0.51950121"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a7" order="S"/>
                     <bond atomRefs2="a2 a20" order="S"/>
                     <bond atomRefs2="a2 a19" order="S"/>
                     <bond atomRefs2="a2 a24" order="S"/>
                     <bond atomRefs2="a2 a9" order="S"/>
                     <bond atomRefs2="a2 a27" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a8" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a11" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a8" order="S"/>
                     <bond atomRefs2="a6 a23" order="S"/>
                     <bond atomRefs2="a6 a31" order="S"/>
                     <bond atomRefs2="a6 a24" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a22" order="S"/>
                     <bond atomRefs2="a8 a13" order="S"/>
                     <bond atomRefs2="a8 a11" order="S"/>
                     <bond atomRefs2="a8 a18" order="S"/>
                     <bond atomRefs2="a8 a15" order="S"/>
                     <bond atomRefs2="a9 a20" order="S"/>
                     <bond atomRefs2="a9 a28" order="S"/>
                     <bond atomRefs2="a9 a27" order="S"/>
                     <bond atomRefs2="a10 a16" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a11 a18" order="S"/>
                     <bond atomRefs2="a11 a16" order="S"/>
                     <bond atomRefs2="a11 a26" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a25" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a12 a30" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a16" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a15 a30" order="S"/>
                     <bond atomRefs2="a15 a22" order="S"/>
                     <bond atomRefs2="a15 a29" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a16 a29" order="S"/>
                     <bond atomRefs2="a16 a30" order="S"/>
                     <bond atomRefs2="a16 a21" order="S"/>
                     <bond atomRefs2="a16 a26" order="S"/>
                     <bond atomRefs2="a17 a28" order="S"/>
                     <bond atomRefs2="a17 a26" order="S"/>
                     <bond atomRefs2="a18 a27" order="S"/>
                     <bond atomRefs2="a18 a24" order="S"/>
                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a29" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a24" order="S"/>
                     <bond atomRefs2="a20 a27" order="S"/>
                     <bond atomRefs2="a21 a30" order="S"/>
                     <bond atomRefs2="a21 a32" order="S"/>
                     <bond atomRefs2="a22 a31" order="S"/>
                     <bond atomRefs2="a22 a25" order="S"/>
                     <bond atomRefs2="a22 a23" order="S"/>
                     <bond atomRefs2="a22 a29" order="S"/>
                     <bond atomRefs2="a24 a31" order="S"/>
                     <bond atomRefs2="a24 a29" order="S"/>
                     <bond atomRefs2="a24 a27" order="S"/>
                     <bond atomRefs2="a25 a31" order="S"/>
                     <bond atomRefs2="a25 a30" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a32" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
                     <bond atomRefs2="a26 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a29 a30" order="S"/>
                     <bond atomRefs2="a29 a31" order="S"/>
                     <bond atomRefs2="a29 a32" order="S"/>
                     <bond atomRefs2="a30 a31" order="S"/>
                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                  </bondArray>
                  <formula concise="Cu32">
                     <atomArray count="32" elementType="Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">2033.4720000000011</scalar>
                  </property>
                  <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                     <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s1s5;s3s5s7;s2;;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;;s3s4s8s11;s2s18;s2s9s18s19;s16;s7s15;s6s22;s2s6s18s19;s12s22;s11s16s17;s2s9s18s20s24s26;s9s17s26s27;s15s16s18s22s24s26s27;s12s15s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                  </formula>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
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               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
               </bondArray>
               <formula concise="Cu32">
                  <atomArray count="32" elementType="Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">2033.4720000000011</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1S/32Cu">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32CuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCuCu/rB:;;s3;;;s1s5;s3s5s7;s2;;s4s8s10;;s8s10s11;s12s13;s8s12s13s14;s10s11s13s14s15;;s3s4s8s11;s2s18;s2s9s18s19;s16;s7s15;s6s22;s2s6s18s19;s12s22;s11s16s17;s2s9s18s20s24s26;s9s17s26s27;s15s16s18s22s24s26s27;s12s15s16s21s25s29;s6s22s24s25s29s30;s21s26s29s30s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
